Designing modulators for glycosyltransferases

ABSTRACT

The invention relates to structures and models of glycosyltransferases and ligand binding domains of glycosyltransferases, and complexes of the glycosyltransferases and ligand binding domains with ligands. The structural coordinates that define the structures and models enable the determination of homologues, the structures of polypeptides with unknown structure, and the identification of modulators of the glycosyltransferases. The invention also relates to structures and models of nucleotide-sugar donors and acceptors for the glycosyltransferases, and the design of modulators for the glycosyltransferases based on the properties of these structures and models.

FIELD OF THE INVENTION

[0001] The invention relates to structures and models ofglycosyltransferases and ligand binding domains of glycosyltransferases,and complexes of the glycosyltransferases and ligand binding domainswith ligands. The structural coordinates that define the structures andmodels enable the determination of homologues, the structures ofpolypeptides with unknown structure, and the identification ofmodulators of the glycosyltransferases. The invention also relates tostructures and models of nucleotide-sugar donors and acceptors for theglycosyltransferases, and the design of modulators for theglycosyltransferases based on the properties of these structures andmodels.

BACKGROUND OF THE INVENTION

[0002] Glycosyltransferases (GTs, a general nomenclature forglycosyltransferases is EC 2.4.x.y) comprise a group of enzymes that areinvolved in the biosynthesis of complex oligosaccharides (1-4). Theresult of the reaction catalyzed by these enzymes is the formation of anew glycosidic linkage and it appears that there is at least onedistinct glycosyltransferase for every type of glycosidic linkage.Glycosylation proceeds in a stepwise manner and, therefore, theexpression and specificity of the enzymes represent key regulatoryfactors in defining the repertoire of biosynthesized oligosaccharides.During oligosaccharide processing, oligosaccharides are converted intohybrid and complex oligosaccharides by addition of N-acetylglucosaminylresidues (GlcNAc, 2-acetamido-2-deoxy-α-D-glucopyranosyl). Thesemodifications in the oligosaccharide chains of N- and O-linkedglycoproteins accompany many physiological and pathological cellprocesses (5). The transfer of GlcNAc is catalyzed byN-acetylglucosaminyltransferases (GlcNAc-Ts or GnTs). In such atransfer, the donor of the GlcNAc residue is UDP-GlcNAc [uridine5′-(2-acetamido-2-deoxy-α-D-glucopyranosyl pyrophosphate)] while theacceptor is one of the hydroxyl groups located at a particular positionof a variety of oligosaccharides. N-acetylglucosaminyltransferases showa decisive specificity for the oligosaccharide-acceptor and theygenerally require the presence of a metal cofactor (6). There are atleast eight different GlcNAc-Ts involved in the biosynthesis of complexand hybrid N-glycans (GlcNAc-T I-GlcNAc-T VIII), five in thebiosynthesis of O-glycans (Core 2 - Core 4 GnTs, Core 1 and Core 2elongation GnTs), and two in the biosynthesis of antigen determinants(blood group i and blood group I) (1, 2,4,7). Though some of theseGlcNAc-Ts have already been cloned, the origin of their specificityremains unknown due to the lack of experimental structures of GlcNAc-Tsor any other mammalian glycosyltransferase.

[0003] In spite of their large abundance in nature, crystal structuresof glycosyltransferases are rare. Until recently, the only structure ofglycosyltransferase available was that of a DNA-modifyingβ-glucosyltransferase from bacteriophage T4 and its complex with UDP-Glc(8). However, that enzyme is somewhat different from otherglycosyltransferases since the acceptor involved in the reaction withthis enzyme is not a carbohydrate. Indeed, this enzyme catalyses thetransfer of a glucose moiety from UDP-glucose to hydroxymethylatedcytosines of DNA. The DNA-modifying β-glucosyltransferase frombacteriophage T4 presents no sequence homology to any otherglycosyltransferase (9) though the structure of this enzyme has beenused as a template to predict the structure of otherglycosyltransferases (10). Recently, a decisive breakthrough in thisfield has been achieved with the resolution of the X-ray structures oftwo bacterial glycosyltransferases in their native andnucleotide-complexed forms, the SpsA (11), for which the substratespecificity is undefined, and the β1,4-galactosyltransferase T1 (12).

[0004] The reaction catalyzed by GlcNAc-Ts can be regarded as anucleophilic displacement of the UDP (uridine 5′-pyrophosphate)functional group at the anomeric carbon C₁ of the GlcNAc(2-acetamido-2-deoxy-α-D-glucopyranose) residue of UDP-GlcNAc by ahydroxyl group of a specific oligosaccharide-acceptor (FIG. 36). Theenzymatic reaction of all known GlcNAc-Ts, except the α-1,4-GlcNAc-T(13), leads to an inversion of the anomeric configuration. There is aclear resemblance between the enzymatic action of glycosyltransferasesand the enzymatic action of glycoside hydrolases, mechanisms of whichhave largely been characterized in detail (14-21). Many aspects of thefunctions and catalytic mechanisms of N-acetylglucosaminyltransferasesare, however, still unknown since only few mechanistic studies onN-acetylglucosaminyltransferases have been reported to date (6,22). Inthe absence of experimental data, high-level ab initio calculations canbe used to gain some insight into many characteristics of the enzymaticreaction catalyzed by N-acetylglucosaminyltransferases. They can providethe description on an atomic level of the discrete intermediates andtransition states found along the enzyme-catalyzed reaction pathway.

SUMMARY OF THE INVENTION

[0005] The applicants have produced high-level ab initio quantumchemical results on a model of the GlcNAc transfer reaction catalyzed byN-acetylglucosaminyltransferases and, based on the results additionallydeveloped homology models for glycosyltransferases and ligand bindingdomains thereof, and complexes of the enzymes or ligand binding domainswith ligands including sugar nucleotide donors and acceptors. Inparticular, applicants have produced models and structures for GnT1,GnTV, core 2L, core 2b/M, and core 3, ligand binding domains thereof,and complexes of the enzymes, for example with UDP, UDP-GlcNAc andacceptors. Models and structures have also been produced for transitionstates of GnT1 and core 2L.

[0006] Therefore, the invention provides a model or secondary, tertiary,and/or quantemary structure of a ligand binding domain of aglycosyltransferase. Binding domains are of significant utility in drugdiscovery. The association of natural ligands and substrates with theligand binding domains of glycosyltransferases is the basis ofbiological mechanisms. The associations may occur with all or any partsof a ligand binding domain. An understanding of these associations isthe basis for the design and optimization of drugs having more favorableassociations with their target enzyme and thus provide improvedbiological effects. Therefore, information about the shape and structureof glycosyltransferases and their ligand-binding domains is invaluablein designing potential modulators of glycosyltransferases for use intreating diseases and conditions associated with or modulated by theglycosyltransferases.

[0007] Ligand binding domains include one or more of the binding domainsfor a disphosphate group or pyrophosphate of a sugar nucleotide donor, anucleotide of a sugar nucleotide donor, a nitrogeneous heterocyclic base(preferably a pyrimidine base, more preferably uracil) of a sugarnucleotide donor, a sugar of the nucleotide of a sugar nucleotide donor,a selected sugar of a sugar nucleotide donor that is transferred to anacceptor, and/or an acceptor. The structure of a ligand binding domainmay be defined by selected binding sites or atomic interactions in thedomain.

[0008] In accordance with aspects of the invention, a ligand bindingdomain is defined by (a) one or more (preferably all) amino acidresidues of a GnT1 shown in Table 10; (b) one or more (preferably all)amino acid residues of a GnTV shown in Table 11; (c) one or more(preferably all) amino acid residues of a core 2L/T1 shown in Table 12;and (d) one or more (preferably all) amino acid residues of a core2b/2M/T2 shown in Table 13. The invention also relates to a model orsecondary, tertiary, and/or quantemary structure of a ligand bindingdomain of a glycosyltransferase defined by the structural coordinates ofone or more of the atomic contacts or atomic interactions as shown inTable 10, Table 11, Table 12, or Table 13. Each of the atomicinteractions is defined in Table 10, 11, 12, or 13 by an atomic contact(more preferably a specific atom where indicated) on the sugarnucleotide donor or part thereof, and an atomic contact (more preferablya specific atom where indicated) on the glycosyltransferase.

[0009] The invention also provides a model of a ligand binding domaindesigned in accordance with a method of the invention.

[0010] The invention further provides a model or secondary, tertiaryand/or quantemary structure of a glycosyltransferase or a transitionstate of a glycosyltransferase.

[0011] The invention contemplates a model or secondary, tertiary and/orquanternary structure of a glycosyltransferase or ligand binding domainin association with a ligand or substrate.

[0012] The structures and models of the invention provide informationabout die atomic contacts involved in the interaction between the enzymeand a known ligand which can be used to screen for unknown ligands.Therefore the present invention provides a method of screening for aligand capable of binding a glycosyltransferase ligand binding domain,comprising the use of a secondary, tertiary or quantemary structure or amodel of the invention. For example, the method may comprise the step ofcontacting a ligand binding domain with a test compound, and determiningif the test compound binds to the ligand.

[0013] A structure or model of the invention may be used to design,evaluate, and identify ligands of glycosyltransferase other than ligandsthat associate with a glycosyltransferase. The ligands may be based onthe shape and structure of a glycosyltransferase, or a ligand bindingdomain or atomic interactions, or atomic contacts thereof. Therefore,ligands, in particular modulators, may be derived from ligand bindingdomains or analogues or parts thereof.

[0014] The present invention also contemplates a ligand identified by amethod of the invention. A ligand may be a competitive ornon-competitive inhibitor of a glycosyltransferase. Preferably, theligand is a modulator that is capable of modulating the activity of aglycosyltransferase enzyme. Thus, the methods of the invention permitthe identification early in the drug development cycle of compounds thathave advantageous properties.

[0015] In an embodiment, the present invention contemplates a method ofidentifying a modulator of a glycosyltransferase or a ligand bindingdomain or binding site thereof, comprising the step of using thestructural coordinates of a glycosyltransferase or a ligand bindingdomain or binding site thereof, or a model of the invention tocomputationally evaluate a test compound for its ability to associatewith the glycosyltransferase or ligand binding domain or binding sitethereof. Use of the structural coordinates of a glycosyltransferasestructure, ligand binding domain, or binding site thereof, of theinvention to identify a ligand or modulator is also provided.

[0016] In another embodiment of the invention, a method is provided foridentifying a potential modulator of a glycosyltransferase bydetermining binding interactions between a test compound and atomiccontacts of a ligand binding domain of a glycosyltransferase defined inaccordance with the invention comprising:

[0017] (a) generating the atomic contacts on a computer screen;

[0018] (b) generating test compounds with their spatial structure on thecomputer screen; and

[0019] (c) determining whether the compounds associate or interact withthe atomic contacts defining the glycosyltransferase;

[0020] (d) identifying test compounds that are potential modulators bytheir ability to enter into a selected number of atomic contacts.

[0021] Another aspect of the invention provides methods for identifyinga potential modulator of a glycosyltransferase function by docking acomputer representation of a test compound with a computerrepresentation of a structure of a glycosyltransferase or a ligandbinding domain thereof that is defined as described herein. In anembodiment the method comprises the following steps:

[0022] (a) docking a computer representation of a compound from acomputer data base with a computer representation of atomic interactionsor atomic contacts of a ligand binding domain of a glycosyltransferaseto obtain a complex;

[0023] (b) determining a conformation of the complex with a favourablegeometric fit and favourable complementary interactions; and

[0024] (c) identifying test compounds that best fit the atomicinteractions or contacts as potential modulators of theglycosyltransferase.

[0025] In another embodiment the method comprises the following steps:

[0026] (a) modifying a computer representation of a test compoundcomplexed with a ligand binding domain of a glycosyltransferase bydeleting or adding a chemical group or groups;

[0027] (b) determining a conformation of the complex with a favourablegeometric fit and favourable complementary interactions; and

[0028] (c) identifying a test compound that best fits the ligand bindingdomain as a potential modulator of a glycosyltransferase.

[0029] In still another embodiment the method comprises the followingsteps:

[0030] (a) selecting a computer representation of a test compoundcomplexed with atomic contacts or atomic interactions of a bindingdomain of a glycosyltransferase; and

[0031] (b) searching for molecules in a data base that are similar tothe test compound using a searching computer program, or replacingportions of the test compound with similar chemical structures from adata base using a compound building computer program.

[0032] The ligands or compounds identified according to the methods ofthe invention preferably have structures such that they are able toenter into an association with a ligand binding domain. Selected ligandsor compounds may be characterized by their suitability for binding toparticular ligand binding domains. A ligand binding domain or bindingsite may be regarded as a type of negative template with which thecompounds correlate as positives in the manner described herein and thusthe compounds are unambiguously defined. Therefore, it is possible todescribe the structure of a compound suitable as a modulator of aglycosyltransferase by accurately defining the atomic interactions towhich the compound binds to a ligand binding domain and deriving thestructure of the compound from the spacial structure of the target.

[0033] The invention contemplates a method for the design of ligands, inparticular modulators, for glycosyltransferase based on the secondary,tertiary or quanternary structure of a sugar nucleotide donor (or partthereof) defined in relation to its spatial association with the threedimensional structure of the glycosyltransferase or a ligand bindingdomain thereof. Generally, a method is provided for designing potentialinhibitors of a glycosyltransferase comprising the step of using thestructural coordinates of a sugar nucleotide donor or part thereof,defined in relation to its spatial association with the secondary,tertiary or quantemary structure or model of a glycosyltransferase or aligand binding domain thereof, to generate a compound for associatingwith the ligand binding domain of the glycosyltransferase. The followingsteps are employed in a particular method of the invention: (a)generating a computer representation of a sugar nucleotide donor, orpart thereof, defined in relation to its spatial association with thethree dimensional Structure of a glycosyltransferase or a ligand bindingdomain thereof, (b) searching for molecules in a data base that aresimilar to the defined sugar nucleotide donor, or part thereof, using asearching computer program, or replacing portions of the compound withsimilar chemical structures from a database using a compound buildingcomputer program.

[0034] Therefore, the invention further contemplates classes of ligands,in particular modulators, of a glycosyltransferase based on thesecondary, tertiary or quantemary structure of a sugar nucleotide donor,or part thereof, defined in relation to the sugar nucleotide donor'sspatial association with a three dimensional structure of aglycosyltransferase.

[0035] It will be appreciated that a ligand or modulator of aglycosyltransferase may be identified by generating an actual secondaryor three-dimensional model of a ligand binding domain or binding site,synthesizing a compound, and examining the components to find whetherthe required interaction occurs.

[0036] Modulators which are capable of modulating the activity ofglycosyltransferases have therapeutic and prophylactic potential.Therefore, the methods of the invention for identifying modulators maycomprise one or more of the following additional steps:

[0037] (a) testing whether the ligand is a modulator of the activity ofa glycosyltransferase, preferably testing the activity of the modulatorin cellular assays and animal model assays;

[0038] (b) modifying the modulator;

[0039] (c) optionally rerunning steps (a) or (b); and

[0040] (d) preparing a pharmaceutical composition comprising themodulator.

[0041] Steps (a), (b) (c) and (d) may be carried out in any order, atdifferent points in time, and they need not be sequential.

[0042] Still another aspect of the invention provides a method ofconducting a drug discovery business comprising:

[0043] (a) providing one or more systems or methods for identifyingmodulators based on a model or structure of the present invention,preferably a method using a computer as described herein;

[0044] (b) conducting therapeutic profiling of modulators identified instep (a), or further analogs thereof, for efficacy and toxicity inanimals; and

[0045] (c) formulating a pharmaceutical composition including one ormore agents identified in step (b) as having an acceptable therapeuticprofile.

[0046] In certain embodiments, the subject method may also include astep of establishing a distribution system for distributing thepharmaceutical composition for sale, and may optionally includeestablishing a sales group for marketing the pharmaceutical composition.

[0047] In yet another aspect of the invention, a method of conducting atarget discovery business is provided comprising:

[0048] (a) providing one or more system or method for identifyingmodulators based on a model or structure of the present invention,preferably a method using a computer as described herein;

[0049] (b) optionally conducting therapeutic profiling of modulatorsidentified in (a) for efficacy and toxicity in animals; and

[0050] (c) licensing to a third party the rights for further drugdevelopment and/or sales for agents identified in step (a), or analogsthereof.

[0051] There is also provided a pharmaceutical composition comprising amodulator, and a method of treating and/or preventing disease associatedwith a glycosyltransferase comprising the step of administering amodulator or pharmaceutical composition comprising a modulator to apatient.

[0052] In an aspect, the invention contemplates a method of treating adisease associated with a glycosyltransferase with inappropriateactivity in a cellular organism, comprising:

[0053] (a) administering a modulator identified using the methods of theinvention in an acceptable pharmaceutical preparation; and

[0054] (b) activating or inhibiting a glycosyltransferase to treat thedisease.

[0055] The invention provides for the use of a modulator identified bythe methods of the invention in the preparation of a medicament to treata disease associated with a glycosyltransferase with inappropriateactivity in a cellular organism. Use of the structural coordinates of aglycosyltransferase structure of the invention to manufacture amedicament is also provided.

[0056] Another aspect of the invention provides machine readable mediaencoded with data representing a model of the invention or thecoordinates of a structure of a glycosyltransferase or ligand bindingdomain or binding site thereof as defined herein, or the threedimensional structure of a sugar nucleotide donor or part thereofdefined in relation to its spatial association with a three dimensionalstructure of a glycosyltransferase as defined herein. The invention alsoprovides computerized representations of a model of the invention or thesecondary, tertiary or quanternary structures of the invention,including any electronic, magnetic, or electromagnetic storage forms ofthe data needed to define the structures such that the data will becomputer readable for purposes of display and/or manipulation. Theinvention further provides a computer programmed with a homology modelof a ligand binding domain of a glycosyltransferase. The invention stillfurther contemplates the use of a homology model of the invention asinput to a computer programmed for drug design and/or database searchingand/or molecular graphic imaging in order to identify new ligands ormodulators for glycosyltransferases.

[0057] These and other aspects of the present invention will becomeevident upon reference to the following detailed description andattached drawings.

BRIEF DESCRIPTION OF THE DRAWINGS

[0058] The invention will now be described in relation to the drawingsin which:

[0059]FIG. 1. (a) Potential Energy Surface calculated at the HF/6-31G*level and corresponding to the mechanism involving only a catalytic baseto assist the nucleophilic attack followed by the proton transfer to thebase (3-A); (b) Geometrical representation of the different stationarypoints calculated at the DFT/B3LYP/6-31G* level. Numbers in italicrepresent relative energies (in kcal/mol) atDFT/B3LYP/6-31++G**//DFT/B3LYP/6-31G* level. R, TS, INT, and PCrepresent the reactants, transition states, intermediates, and products,respectively.

[0060]FIG. 2. (a) Potential Energy Surface calculated at the HF/6-31G*level and corresponding to the mechanism involving a pair of catalyticamino acids to assist the proton transfer to O1 and the nucleophilicattack. In this mechanism, the proton Ha is located at the acceptor(Scheme 3-B). (b) Geometrical representation of the different stationarypoints calculated at the DFT/B3LYP/6-31G* level. Numbers in italicrepresent relative energies (in kcal/mol) atDFT/B3LYP/6-31++G**//DFT/B3LYP/6-31G* level. R, TS, INT, and PCrepresent the reactants, transition states, intermediates, and products,respectively.

[0061]FIG. 3. (a) Potential Energy Surface calculated at the HF/6-31G*level and corresponding to the mechanism involving a pair of catalyticamino acids to assist the proton transfer to O1 and the nucleophilicattack. In this mechanism, the proton Ha is positioned at the base(Scheme 3-B). (b) Geometrical representation of the different stationarypoints calculated at the DFT/B3LYP/6-31G* level. Numbers in italicrepresent relative energies (in kcal/mol) atDFT/B3LYP/6-31++G**//DFT/B3LYP/6-31G* level. R, TS, INT, and PCrepresent the reactants, transition states, intermediates, and products,respectively.

[0062]FIG. 4. (a) Crystal structures of SpsA and GnT I. (b)Superimposition of SpsA and GnT I structures.

[0063]FIG. 5. Sequence alignment of GnTI and Core 2L Gn T. Relevantamino acid residues of the GnT I binding site are highlighted.

[0064]FIG. 6. Homology models of Core 2L (left), Core 2b/M GnT (middle),and GnTV (right) based on the structure of GnT I.

[0065]FIG. 7. Representation of the electrostatic potential surface ofGnT I and the favored binding modes of UDP docked within the enzyme.

[0066]FIG. 8. Representation of UDP binding interactions in theexperimental structures of GnTs.

[0067]FIG. 9. Representation of the four top scoring UDP-Core2L GnTcomplexes. Amino acids interacting with the uridine part as describedherein are shown in tube.

[0068]FIG. 10. Representation of the predicted lowest energy dockingmode of the acceptor heptasaccharide into GnT I-UDPGlcNAc complex model.(a) enlarged view of the GlcNAc binding site. (b) overall view of theTransition state-GnT I complex.

[0069]FIG. 11. Predicted binding mode of the transition state in theCore2L GnT model.

[0070]FIG. 12. Representation of the electrostatic potential surface ofthe Core2L GnT model and UDP in its prominent binding mode. GlcNAcacceptor (GalNAc-Gal) binding regions are outlined in green.

[0071]FIG. 13. GnT V model complexed with the transition state ofUDP-GlcNAc and the acceptor oligosaccharide.

[0072]FIG. 14. Predicted binding mode of GD500 in the model of Core2LGnT.

[0073]FIG. 15. Predicted binding modes for a fragment of GD0541 (inyellow) and an analogue where the GD0541 fragment is attached to Tacrine(in white).

[0074]FIG. 16. (a) Structure of Tetrahydroaminoacaridine (Tacrine). (b)Structure of a potential GD0541 analogue having the so-called Tacrinemolecule attached to a fragment of GD0541 through an etheric linkage.

[0075]FIG. 17: A view showing a superimposition of GT's. The Figureshows the superimposition of the main chain atoms of GnT I (red), Core2L GnT (green), SpsA (magenta), α-1,3-Ga1T (cyan) and GnT V (black).

[0076]FIG. 18a-d: The UDP recognition domain of a) Core 2L GnT; b) GalT;c) SpsA (Davies and co-workers); and d) GnT I (Rini and co-workers).

[0077]FIG. 18e: Overlay of the trace of the UDP recognition domain ofGnT I and SpsA. The binding conformation of UDP is shown in tubes.

[0078]FIG. 19A shows the formula of the heptasaccharide acceptor forGnTV, which provides the basis for a potential modulator based on theacceptor for GnT V. The reactive groups in the molecule can besubstituted with the list of groups set out elsewhere in theapplication.

[0079]FIG. 19B shows the formula of (1,6)-linked N-acetylglucosylaminelinked to the heptasaccharide acceptor for GnT V. This is the productafter the reaction with the enzyme.

[0080]FIG. 20 represents the schematic view of the resulting homologymodel of GnT V (right). For comparison the scheme of the GnT I template(left) is also shown. The overall shape of the binding pocket of GnT Vin the center of the enzyme resembles the binding pocket of GnT I and asa result the docking of UDPGlcNAc is assumed to be similar.

[0081]FIG. 21 shows UDPGlcNAc in the active site of GnT V.

[0082]FIG. 22 shows UDP in the active site of GnT V.

[0083]FIG. 23 illustrates the orientation of the ligand in the bindingpocket of GnT V complexed with UDPGlcNAc (top view). The uridine part ofthe molecule is stabilized (localized at the bottom part of the pocket)with hydrogen bonds and stacking interactions.

[0084]FIG. 24 shows the amino acids involved in the interactions withthe UDPGlcNAc ligand. There are two low energy conformations presentedfrom the top-ranking clusters of UDPGlcNAc. The Figure also illustratesthe flexibility around the diphosphate linkages.

[0085]FIG. 25a shows the active site residues of the GnT I-UDP complex.

[0086]FIG. 25b shows a superimposition of the Core 2L GnT model (green)and the GnT I structure (red). The active site residues of Core 2L GnTare shown in tubes. The core region contains many of the common alphahelix and beta strand elements, including the active site residues Asp99(Core 2L)/Asp144(GnT I), His 131 (Core 2L)/His190 (GnT I), Ile133 (Core2L)/Ile187(GnT I), Glu159 (Core 2L)/Asp213 (GnT I). It is clear that theactive site architectures and the residues that constitute the activesite of Core 2L GnT and GnT I are highly conserved.

[0087]FIG. 26 shows the computed low energy docking modes of UDP to Core2L GnT. The lowest energy-binding mode is shown as a thick tube. In allthe top ranking binding modes of UDP shown in this Figure, the uridinegroup assumes a similar binding conformation.

[0088]FIG. 27 shows the lowest energy-docking mode of UDP on thesolvent-excluded surface of the Core 2L GnT. The potential residues thatinteract with the uridine ring are shown in blue colored surface. Theribose ring and pyrophosphate groups of UDP are covered by the loopstructure of Core 2L GnT.

[0089]FIG. 28 shows a view of the lowest energy-binding mode ofUDP-GlcNAc to the Core 2L GnT. The Core 2L GnT is shown in a solventexcluded surface representation and the UDP-GlcNAc is shown in tubes.

[0090]FIG. 29 shows a close-up view of the sugar binding pocket. Thesugar group of the UDP-GlcNAc occupies a site that is close to thehydrophobic region.

[0091]FIG. 30 shows an overall view of GlcNAc binding to the transitionstate of Core 2L GnT showing the hydrophobic pocket.

[0092]FIG. 31 shows a view of GlcNAc binding to the transition state ofCore 2L GnT showing the hydrophobic pocket.

[0093]FIG. 32 shows the binding of the pyrophosphate of UDP-GlcNAc tothe loop structure of Core 2L GnT.

[0094]FIG. 33 shows a GnT I acceptor.

[0095]FIG. 34 is a schematic energetic representation (in kcal/mol) ofthe possible reaction pathways observed in the different PESs for thetransfer of GlcNAc catalyzed by invertingN-acetylglucosaminyltransferases. Relative energies are calculated atDFT/B3LYP/6-31++G**//DFT/B3LYP/6-31 G* level.

[0096]FIG. 35 is a geometrical representation of the transition statesTS1-TS11 calculated at the DFT/B3LYP/6-31G* level. Transition states areclustered by similarities in their C1-Oa and C1-O1 bond lengths. AverageC1-Oa and C1-O1 distances, calculated for each group, are noted on thefigure. (A) TS2, TS5 and TS8 structures exhibit short C1-Oa (1.4-1.6 Å)and long C1-O1 bond lengths (2.8-3.2 Å). TS11 has been omitted from thestructure superimposition for clarity purpose. (B) TS3, TS4 and TS9structures display long C1-Oa (2.4-2.7 Å) and short C1-O1 (1.5-2.1 Å)bond lengths. TS10 has been omitted from the structure superimpositionfor clarity. (C) TS1, TS6 and TS7 structures exhibit elongated C1-Oa(2.1-2.4 Å) and C1-O1 (2.5-2.7 Å) bond lengths.

[0097]FIG. 36 is a schematic representation of theN-acetylglucosaminyltransferases involved in the biosynthesis ofN-glycans (GlcNAc-T I-VIII), O-glycans (Core 2-4 and Core 1-2 elongationGnTs) and antigen determinants (blood groups i and I).

[0098]FIG. 37 is a schematic representation of the structural model usedto describe the GlcNAc transfer by invertingN-acetylglucosaminyltransferases.

[0099]FIG. 38 is a schematic representation of the two different typesof mechanism investigated for the transfer of GlcNAc by invertingN-acetylglucosaminyltransferases. Mechanism A involves only a catalyticbase while two catalytic amino acids are implicated in mechanism B.

DESCRIPTION OF THE TABLES

[0100] Table 1—Structural coordinates for GnT1.

[0101] Table 2—Structural coordinates for GnTV.

[0102] Table 3—Structural coordinates for core 2L or T1 (human).

[0103] Table 4—Structural coordinates for core 2L or T1(mouse)

[0104] Table 5—Structural coordinates for core 2L (bovine)

[0105] Table 6—Structural coordinates for core 2b/core M/core 2T2.

[0106] Table 7—Structural coordinates for core 2C (human)

[0107] Table 8—Structural coordinates for core 3.

[0108] Table 9—consensus polar and hydrophobic interactions in the UDPbinding sites of GT-UDP complexes (the first columns are uracil atoms).

[0109] Table 10—Atomic interactions between a GnT1 and a nucleotidesugar donor.

[0110] Table 11—Atomic interactions between a GnTV and a nucleotidesugar donor.

[0111] Table 12—Atomic interactions between a core 2L or T1 and anucleotide sugar donor.

[0112] Table 13—Atomic interactions between a core 2B and a nucleotidesugar donor.

[0113] Table 14—Structural coordinates for conformations of UDP inassociation with a GNTI/ground state.

[0114] Table 15—Structural coordinates for conformations of UDP inassociation with GnTV.

[0115] Table 16—Structural coordinates for conformations of UDP inassociation with core 2L.

[0116] Table 17—Structural coordinates for conformations of UDPGlcNAc inassociation with a GnT1 transition state.

[0117] Table 18—Structural coordinates for conformations of UDPGlcNAc inassociation with GnTV.

[0118] Table 19—Structural coordinates for conformations of UDPGlcNAc inassociation with a core 2L/transition state.

[0119] Table 20—Structural coordinates for conformations of anoligosaccharide acceptor in association with a GNT1.

[0120] Table 21—Structural coordinates for the loop structure for aGnT1.

[0121] Table 22—Structural coordinates for the loop structure for a Core2L.

[0122] Table 23—Structural coordinates for the loop structure for aGnTV.

[0123] Table 24 is a list of N-acetylglucosylaminotransferases, andtheir sugar nucleotide donors and acceptors.

[0124] Table 25—Ab initio calculated Geometrical Parameters of thepoints observed on PESs described in FIGS. 1-3 at the HFG/6-31G* andDFT/B3YLYP/6-3G* levels.

[0125] Table 26—Comparison of the ab initio relative energies (kcal/mol)calculated by various methods for the points observed on PESs describedon FIGS. 1-3.

[0126] In Tables 2 through 9 inclusive, from the left, the second columnidentifies the atom number; the third identifies the atom type; thefourth identifies the amino acid type; the fifth identifies the residuenumber; the sixth identifies the x coordinates; the seventh identifiesthe y coordinates; and the eighth identifies the z coordinates.

DETAILED DESCRIPTION OF PREFERRED EMBODIMENTS

[0127] Definitions:

[0128] Unless otherwise indicated, all terms used herein have the samemeaning as they would to one skilled in the art of the presentinvention. Practitioners are particularly directed to Current Protocolsin Molecular Biology (Ansubel) for definitions and terms of the art.Abbreviations for amino acid residues are the standard 3-letter and/or1-letter codes used in the art to refer to one of the 20 common L-aminoacids.

[0129] The term “associate”, “association” or “associating” refers to acondition of proximity between a ligand, chemical entity, or compound,or portions or fragments thereof, and a glycosyltransferase, or portionsor fragments thereof (e.g. ligand binding domain). The association maybe non-covalent i.e. where the juxtaposition is energetically favored byfor example, hydrogen-bonding, van der Waals, or electrostatic orhydrophobic interactions, or it may be covalent.

[0130] The term “glycosyltransferase” refers to an enzyme that catalyzesthe transfer of a single monosaccharide unit from a donor to thehydroxyl group of an acceptor substrate. The acceptor can be either afree saccharide, glycoprotein, glycolipid, or polysaccharide. The donorcan be a nucleotide-sugar, preferably UDP-GlcNAc. Glycosyltransferasesshow a precise specificity for both the sugar acceptor and donor andgenerally require the presence of a metal cofactor. Glycosyltransferasesinclude but are not limited to eukaryotic glycosyltransferases involvedin the biosynthesis of glycoproteins, glycolipids,glycosylphosphatidylinositols and other complex glycoconjugates, andprokaryotic glycosyltransferases involved in the synthesis ofcarbohydrate structures of bacteria and viruses, such as enzymesinvolved in LOS and lipopolysaccharide biosynthesis.

[0131] Glycosyltransferases are derivable from a variety of sources,including viruses, bacteria, fungi, plants, and animals. In a preferredembodiment the glycosyltransferases are derivable from an animal,preferably a mammal including but not limited to bovine, ovine, porcine,murine equine, most preferably a human. The enzyme may be from anysource, whether natural, synthetic, semi-synthetic, or recombinant

[0132] Examples of glycosyltransferases areN-acetylglucosaminyltransferases, includingN-acetylglucosaminyltransferases I through VIII (“GnT1” through“GnTVIII”) involved in the biosynthesis of complex and hybrid N-glycans;UDP-N-acetylglucosamine: N-acetyl galactosamine 1,6-N-acetylgucosaminyltransferases (core 2 GlcNAc transferases), Core 3 GlcNAc transferase,Core 4 GlcNAc transferase, and Core 1 and Core 2 elongation GnTsinvolved in the biosynthesis of 0-glycans, and the GnTs involved in thebiosynthesis of antigen determinants (blood group i and blood group I)(Schachter, H. Curr. Opin. Struct. Biol. 1991, 1, 755-765; Montreuil,J.; Vliegenthart, J. F. G.; Schachter, H. Glycoproteiins; Neuberger, A.and van Deenen, L. L. M., Ed.; Elsevier. Amsterdam, 1995; Vol. 29a; andRaju, T. S.; Stanley, P. JBiol. Chem. 1998, 273, 14090-14098). Table 24provides examples of eukaryotic glycosyltransferases, and their sugarnucleotide donors, and acceptors.

[0133] A number of core 2 GlcNAc transferases have been identified andcloned: Core 2 GnT1 (Core 2 GnT, Core 2 GnT-L, Core 2L/T1); Core 2 GnT2(Core 2/4 GnT, Core 2 GnT-M, Core 2b/T2/M); and Core 2 GnT3 (Core 2c/T3)(Bierhuizen, 1. and Fukuda, M. 1999, Proc. Natl. Acad, Sci. U.S.A. 89,9326-9330; Schwientek, T. et al, 1999, J. Biol. Chem. 274, 4504-4512;Yeh, J. C. et al, 1999, J. Biol. Chem. 274, 3215-3221; and Schwientek etal, 2000, J. Biol. Chem. 275, 11106-11113). Acceptors for Core 2 GnT-Minclude oligosaccharides, glycoproteins, O-linked core 1-glycopeptides,and glycosphingolipids comprising the sequences Galβ1-3GalNAc, orGlcβ1-3GalNAc. Acceptors for Core 2 GnT3 include oligosaccharides,glycoproteins, O-linked core 1 and core 3-glycopeptides, andglycosphingolipids comprising the sequences Galβ1-3GalNAc, GlcNAc1-3GalNAc, or Glc 1-3GalNAc.

[0134] In preferred embodiments of the invention, theglycosyltransferases are GnT1, GnTV, Core 2L/T1, Core 2b/T2/M, Core2c/T3, and Core 3; and the invention provides preferred models andstructures for these enzymes a methods of using the models andstructures.

[0135] A glycosyltransferase or part thereof in the present inventionmay be a wild type enzyme, or part thereof, or a mutant, variant orhomologue of such an enzyme.

[0136] The term “wild type” refers to a polypeptide having a primaryamino acid sequence which is identical with the native enzyme (forexample, the mammalian enzyme).

[0137] The term “mutant” refers to a polypeptide having a primary aminoacid sequence which differs from the wild type sequence by one or moreamino acid additions, substitutions or deletions. Preferably, the mutanthas at least 90% sequence identity with the wild type sequence.Preferably, the mutant has 20 mutations or less over the whole wild-typesequence. More preferably the mutant has 10 mutations or less, mostpreferably 5 mutations or less over the whole wild-type sequence. Amutant may or may not be functional.

[0138] The term “variant” refers to a naturally occurring polypeptidewhich differs from a wild-type sequence. A variant may be found withinthe same species (i.e. if there is more than one isoform of the enzyme)or may be found within a different species. Preferably the variant hasat least 90% sequence identity with the wild type sequence. Preferably,the variant has 20 mutations or less over the whole wild-type sequence.More preferably, the variant has 10 mutations or less, most preferably 5mutations or less over the whole wild-type sequence.

[0139] The term “part” indicates that the polypeptide comprises afraction of the wild-type amino acid sequence. It may comprise one ormore large contiguous sections of sequence or a plurality of smallsections. The “part” may comprise a ligand binding domain as describedherein. The polypeptide may also comprise other elements of sequence,for example, it may be a fusion protein with another protein. Preferablythe polypeptide comprises at least 50%, more preferably at least 65%,most preferably at least 80% of the wild-type sequence.

[0140] The term “homologue” means a polypeptide having a degree ofhomology with the wild-type amino acid sequence. The term “homology” canbe equated with “identity”.

[0141] In the present context, a homologous sequence is taken to includean amino acid sequence which may be at least 75, 85 or 90% identical,preferably at least 95 or 98% identical to the wild-type sequence.Typically, the homologues will comprise the same sites (for example,ligand binding domains) as the subject amino acid sequence. Althoughhomology can also be considered in terms of similarity (i.e. amino acidresidues having similar chemical properties/functions), in the contextof the present invention it is preferred to express homology in terms ofsequence identity.

[0142] Homology comparisons can be conducted by eye, or more usually,with the aid of readily available sequence comparison programs. Thesecommercially available computer programs can calculate % homologybetween two or more sequences (e.g. Wilbur, W. J. and Lipman, D. J.Proc. Natl. Acad. Sci. USA (1983), 80:726-730).

[0143] The term “function” refers to the ability of a modulator toenhance or inhibit the association between a glycosyltransferase and aligand or substrate, or the activity of the glycosyltransferase.

[0144] “Ligand binding domain” refers to a region of a molecule ormolecular complex that as a result of its shape, favourably associateswith a ligand or a part thereof. For example, it may be a region of aglycosyltransferase that is responsible for binding a ligand, substrate,or known modulator. With reference to the models and structures of theinvention, residues in a ligand binding domain may be defined by theirspatial proximity to a ligand in the model or structure.

[0145] The term “ligand binding domain” includes homologues of a ligandbinding domain or portions thereof. As used herein, the term “homologue”in reference to a ligand binding domain refers to a ligand bindingdomain or a portion thereof which may have deletions, insertions orsubstitutions of amino acid residues as long as the binding specificityof the molecule is retained. In this regard, deliberate amino acidsubstitutions may be made on the basis of similarity in polarity,charge, solubility, hydrophobicity, hydrophilicity, and/or theamphipathic nature of the residues as long as the binding specificity ofthe ligand binding domain is retained.

[0146] As used herein, the term “portion thereof” means the structuralcoordinates corresponding to a sufficient number of amino acid residuesof a glycosyltransferase ligand binding domain (or homologues thereof)that are capable of associating or interacting with a ligand, substrate,modulator, or test compound that binds to the ligand binding domain.This term includes glycosyltransferase ligand binding domain amino acidresidues having amino acid residues from about 4 Å to about 5 Å of abound compound or fragment thereof. Thus, for example, the structuralcoordinates provided in the structure may contain a subset of the aminoacid residues in the ligand binding domain which may be useful in themodeling and design of compounds that bind to the ligand binding domain.

[0147] A ligand binding domain may be defined by its association with aligand. With reference to the structures and models of the invention,residues in the ligand binding domain may be defined by their spatialproximity to a ligand. For example, such may be defined by theirproximity to a substrate or modulator.

[0148] “Ligand” refers to a compound or entity that associates with aligand binding domain, including substrates or analogues or partsthereof. A ligand may be designed rationally using a model according tothe invention. A ligand may be a modulator.

[0149] “Modulator” refers to a molecule which changes or alters thebiological activity of a glycosyltransferase. A modulator may increaseor decrease glycosyltransferase activity, or change its characteristics,or functional or immunological properties. It may be an inhibitor thatdecreases the biological or immunological activity of the protein. Amodulator may include but is not limited to peptides, members of randompeptide libraries and combinatorial chemistry-derived molecularlibraries, phosphopeptides (including members of random or partiallydegenerate, directed phosphopeptide libraries), antibodies,carbohydrates, monosaccharides, oligosaccharides, polysaccharides,glycolipids, heterocyclic compounds, nucleosides or nucleotides or partsthereof, and small organic or inorganic molecules. A modulator may be anendogenous physiological compound or it may be a natural or syntheticcompound. The term “modulator” also includes a chemically modifiedligand or compound, and includes isomers and racemic forms.

[0150] The term “structural coordinates” as used herein refers to a setof values that define the position of one or more amino acid residues ormolecules with reference to a system of axes. A data set of structuralcoordinates defines the three dimensional structure of a molecule ormolecules. Structural coordinates can be slightly modified and stillrender nearly identical three dimensional structures. A measure of aunique set of structural coordinates is the root-mean-square deviationof the resulting structure. Structural coordinates that render threedimensional structures that deviate from one another by aroot-mean-square deviation of less than 2 Å, preferably less than 0.5 Å,more preferably less than 0.3 Å, may be viewed by a person of ordinaryskill in the art as identical.

[0151] Variations in structural coordinates may be generated because ofmathematical manipulations of the structural coordinates of aglycosyltransferase described herein. For example, the structuralcoordinates of Tables 1-8 and 14-23 may be manipulated bycrystallographic permutations of the structural coordinates,fractionalization of the structural coordinates, integer additions orsubtractions to sets of the structural coordinates, inversion of thestructural coordinates or any combination of the above.

[0152] Variations in structure due to mutations, additions,substitutions, and/or deletions of the amino acids, or other changes inany of the components that make up a structure of the invention may alsoaccount for modifications in structural coordinates. If suchmodifications are within an acceptable standard error as compared to theoriginal structural coordinates, the resulting structure may be thesame. Therefore, a ligand that bound to a ligand binding domain of aglycosyltransferase would also be expected to bind to another ligandbinding domain whose structural coordinates defined a shape that fellwithin the acceptable error. Such modified structures of a ligandbinding domain are also within the scope of the invention.

[0153] Various computational analyses may be used to determine whether aligand or a ligand binding domain thereof is sufficiently similar to allor parts of a ligand or ligand binding domain of the invention. Suchanalyses may be carried out using conventional software applications andmethods as described herein.

[0154] The term “modeling” includes the quantitative and qualitativeanalysis of molecular structure and/or function based on atomicstructural information and interaction models. The term includesconventional numeric-based molecular dynamic and energy minimizationmodels, interactive computer graphic models, modified molecularmechanics models, distance geometry, and other structure-basedconstraint models. Preferably modeling is performed using a computer andmay be optimized using known methods. This is called modelingoptimization.

[0155] The term “substrate” refers to molecules that associate with aglycosyltransferase as it catalyzes the transfer of a selected sugarfrom a nucleotide sugar donor to an acceptor that leads to the formationof a new glycosidic linkage. A substrate includes the nucleotide sugardonor and acceptor and parts thereof.

[0156] A “sugar nucleotide donor” refers to a nucleotide coupled to aselected sugar that is transferred by a glycosyltransferase to anacceptor. The selected sugar may be a monosaccharide or disaccharide,preferably a monosaccharide. A suitable selected sugar includes GlcNAc.The GlcNAc may be modified for example, the hydroxyls may be blockedwith acetonide, acylated, or alkylated or substituted with other groupssuch as halogen. The nucleotide is preferably UDP. The heterocyclicamine base in the nucleotide may be modified. For example, when the baseis uridine it may be modified at the C-5 or C-6 position with groupsincluding but not limited to alkyl, aryl, gallic acid, and with electrondonating and electron withdrawing groups. The sugar in the nucleotide(e.g. ribose) may be modified at the 2′ or 3′ position with groupsincluding but not limited to alkyl, aryl, gallic acid, and with electrondonating and electron withdrawing groups.

[0157] An “acceptor” refers to the part of a carbohydrate structure(e.g. glycoprotein, glycolipid) where the selected sugar of a sugarnucleotide donor is transferred by the glycosyltransferase.

[0158] The term “alkyl”, alone or in combination, refers to a branchedor linear hydrocarbon radical, typically containing from 1 through 20carbon atoms, preferably 1 through 10 carbon atoms, more preferably 1 to6 carbon atoms. Typical alkyl groups include but are not limited tomethyl, ethyl, 1-propyl, 2-propyl, 1-butyl, 2-butyl, tert-butyl, pentyl,hexyl, heptyl, octyl, nonyl, decyl, and the like.

[0159] The term “alkenyl”, alone or in combination, refers to anunsaturated branched or linear group typically having from 2 to 20carbon atoms and at least one double bond. Examples of such groupsinclude but are not limited to ethenyl, 1-propenyl, 2-propenyl,1-butenyl, 1,3-butadienyl, 1-bexenyl, 2-hexenyl, 1-pentenyl, 2-pentenyllike.

[0160] The term “alkynyl”, alone or in combination, refers to anunsaturated branched or linear group having 2 to 20 carbon atoms and atleast one triple bond. Examples of such groups include but are notlimited to ethynyl, 1-propynyl, 2-propynyl, 1-butynyl, 2-butynyl,1-pentenyl, and the like.

[0161] The term “cycloalkyl” refers to cyclic hydrocarbon groups andincludes but is not limited to cyclopropyl, cyclobutyl, cyclopentyl,cyclohexyl, cycloheptyl, and cyclooctyl.

[0162] The term “aryl”, alone or in combination, refers to a monocyclicor polycyclic group, preferably a monocyclic or bicyclic group. An arylgroup may optionally be substituted as described herein. Examples ofaryl groups and substituted aryl groups are phenyl, benzyl,p-nitrobenzyl, p-methoxybenzyl, biphenyl, and naphthyl.

[0163] The term “alkoxy” alone or in combination, refers to an alkyl orcycloalkyl linked to the parent molecular moiety through an oxygen atom.The term “aryloxy” refers to an aryl linked to the parent molecularmoiety through an oxygen atom. Examples of alkoxy groups are methoxy,ethoxy, propoxy, vinyloxy, allyloxy, butoxy, pentoxy, hexoxy,cyclopentoxy, and cyclohexoxy. Examples of aryloxy groups are phenyloxy,O-benzyl i.e. benzyloxy, O-p-nitrobenzyl and O-p-methyl-benzyl,4-nitrophenyloxy, 4-chlorophenyloxy, and the like.

[0164] The term “halo” or “halogen”, alone or in combination, meansfluoro, chloro, bromo, or iodo.

[0165] The term “amino”, alone or in combination, refers to a chemicalfunctional group where a nitrogen atom (N) is bonded to threesubstituents being any combination of hydrogen, alkyl, cycloalkyl,alkenyl, alkynyl, or aryl with the general chemical formula —NR₁₄R,₁₆where R₁₄ and R₁₆ can be any combination of hydrogen, alkyl, cycloalkyl,alkenyl, alkynyl, or aryl. Optionally one substituent on the nitrogenatom can be a hydroxyl group (—OH) to give an amine known as ahydroxylamine. Examples of amino groups are amino (—NH₂), methylamine,ethylamine, dimethylamine, 2-propylamine, butylamine, isobutylamine,cyclopropylamine, benzylamine, allylamine, hydroxylamine,cyclohexylamino (—NHCH(CH₂)₅), piperidine (—N(CH₂)₅) and benzylamino(—NHCH2C₆H₅).

[0166] The term “thioalkyl”, alone or in combination, refers to achemical functional group where a sulfur atom (S) is bonded to an alkyl.Examples of thioalkyl groups are thiomethyl, thioethyl, and thiopropyl.

[0167] The term “thioaryl”, alone or in combination, refers to achemical functional group where a sulfur atom (S) is bonded to an arylgroup with the general chemical formula —SR₁₆ where R₁₆ is an aryl groupwhich may be substituted. Examples of thioaryl groups and substitutedthioaryl groups are thiophenyl, para-chlorothiophenyl, thiobenzyl,4-methoxy-thiophenyl, 4-nitro-thiophenyl, and para-nitrothiobenzyl.

[0168] Heterocyclic rings are molecular rings where one or more carbonatoms have been replaced by hetero atoms (atoms not being carbon) suchas for example, oxygen (O), nitrogen (N) or sulfur (S), or combinationsthereof. Examples of heterocyclic rings include ethylene oxide,tetrahydrofuran, thiophene, piperidine (piperidinyl group), pyridine(pyridinyl group), and caprolactam. A carbocyclic or heterocyclic groupmay be optionally substituted at carbon or nitrogen atoms with forexample, alkyl, phenyl, benzyl or thienyl, or a carbon atom in theheterocyclic group together with an oxygen atom may form a carbonylgroup, or a heterocyclic group may be fused with a phenyl group.

[0169] “Antibody” includes intact monoclonal or polyclonal molecules,and immunologically active fragments (e.g. a Fab or (Fab)₂ fragment), anantibody heavy chain, an antibody light chain, a genetically engineeredsingle chain F_(v) molecule (Ladner et al, U.S. Pat. No. 4,946,778), ahumanized antibody or a chimeric antibody, for example, an antibodywhich contains the binding specificity of a murine antibody, but inwhich the remaining portions are of human origin. Antibodies includingmonoclonal and polyclonal antibodies, fragments and chimeras, may beprepared using methods known to those skilled in the art. Antibodiesthat bind a peptide of the invention can be prepared using intactpeptides or fragments containing an immunizing antigen of interest. Thepolypeptide or oligopeptide used to immunize an animal may be obtainedfrom the translation of RNA or synthesized chemically and can beconjugated to a carrier protein, if desired. Suitable carriers that maybe chemically coupled to peptides include bovine serum albumin andthyroglobulin, and keyhole limpet hemocyanin. The coupled peptide maythen be used to immunize the animal (e.g., a mouse, a rat, or a rabbit).

[0170] By being “derived from” a ligand binding domain is meant anymolecular entity which is identical or substantially equivalent to anative ligand binding domain of a molecule i.e. a loop structure of aglycosyltransferase. A peptide derived from a specific ligand bindingdomain may encompass the amino acid sequence of a naturally occurringligand binding domain, any portion of that domain, or other molecularentity that functions to associate with an associated molecule. Apeptide derived from such a ligand binding domain will interact directlyor indirectly with an associated molecule in such a way as to mimic anative ligand binding domain. Such peptides may include competitiveinhibitors, peptide mimetics, and the like.

[0171] “Peptide mimetics” are structures which serve as substitutes forpeptides in interactions between molecules (See Morgan et al (1989),Ann. Reports Med. Chem. 24:243-252 for a review ). Peptide mimeticsinclude synthetic structures which may or may not contain amino acidsand/or peptide bonds but retain the structural and functional featuresof a peptide, or agonist, or antagonist. Peptide mimetics also includepeptoids, oligopeptoids (Simon et al (1972) Proc. Natl. Acad, Sci USA89:9367); and peptide libraries containing peptides of a designed lengthrepresenting all possible sequences of amino acids corresponding to apeptide, or agonist or antagonist of the invention.

Three Dimensional Structure of Glycosyltransferases and Binding Domainsof Same

[0172] The present invention provides a glycosyltransferase secondary,tertiary and/or quanternary structure. The invention also provides ahomology model that represents the secondary, tertiary, and/orquantemary structure of a glycosyltransferase. A model may, for example,be a structural model (or representation thereof), or a computer model.The model itself may be in two or three dimensions. It is possible for acomputer model to be in three dimensions despite the constraints imposedby a conventional computer screen, if it is possible to scroll along atleast a pair of axes, causing “rotation” of the image. A model orstructure of a glycosyltransferase may be defined by the structuralcoordinates of each of Tables 1 through 8.

[0173] In accordance with an aspect of the invention a method isprovided for designing a homology model of a ligand binding domain of aglycosytransferase wherein the homology model may be displayed as athree-dimensional image, the method comprising:

[0174] (i) providing an amino acid sequence and structural coordinatesof a ligand binding domain structure of a glycosyltransferase,preferably a GnT1 glycosytransferase;

[0175] (ii) modifying said structure to take into account differencesbetween the amino acid configuration of the ligand binding domains ofthe glycosyltransferase on the one hand and the glycosyltransferase onthe other hand to generate a homology model, and

[0176] (iii) if required refining the homology model.

[0177] The method may further comprise comparing the homology model withthe structures of other, similar, proteins.

[0178] Models or structures of preferred glycosyltransferases of theinvention comprise the following atomic structural coordinates:

[0179] Table 1—Structural coordinates for GnT1.

[0180] Tab]e 2—Structural coordinates for GnTV.

[0181] Table 3—Structural coordinates for core 2L or T1 (human).

[0182] Table 4—Structural coordinates for core 2L or T1(mouse)

[0183] Table 5—Structural coordinates for core 2L (bovine)

[0184] Table 6—Structural coordinates for core 2b/core M/core 2 T2.

[0185] Table 7—Structural coordinates for core 2C (human)

[0186] Table 8—Structural coordinates for core 3.

[0187] Computer representations of exemplary structures or models of theinvention are illustrated in the FIGS. For example, FIG. 6 illustrateshomology models for GnTV, Core 2L, and Core 2b/M; FIG. 17 shows asuperimposition of main chain atoms of various structures; FIG. 20 showsa homology model of GnTV; and FIG. 25b shows a Core 2L model.

[0188] The structural coordinates in a structure or model of theinvention may comprise the amino acid residues of a glycosyltransferaseligand binding domain, or a portion or homolog thereof useful in themodeling and design of test compounds capable of binding to theglycosyltransferase. Therefore, the invention also relates to asecondary, tertiary, or quantemary structure or model of a ligandbinding domain of a glycosyltransferase. Ligand binding domains includethe ligand binding domains for a disphosphate group of a sugarnucleotide donor, a nucleotide of a sugar nucleotide donor, anitrogeneous heterocyclic base (preferably a pyrimidine base, morepreferably uracil) of a sugar nucleotide donor, and/or a sugar (e.g.GlcNAc) of a sugar nucleotide donor.

[0189] A structure of a ligand binding domain may be defined by selectedatomic interactions or contacts in the ligand binding domain, asfollows:

[0190] (a) one or more of atomic interactions or atomic contacts forGnT1 shown in Table 10;

[0191] (b) one or more of atomic interactions or atomic contacts forGnTV shown in Table 11;

[0192] (c) one or more of atomic interactions or atomic contacts forCore 2L/T1 shown in Table 12; or

[0193] (d) one or more of atomic interactions or atomic contacts forCore 2b/T shown in Table 13.

[0194] Computer representations of exemplary structures or models ofligand binding domains (and ligands) of the invention are illustrated inthe Figures. For example, FIGS. 18, 22, 25 a, 26, and 27 show models ofa UDP ligand binding domain; FIGS. 21, 23, 24, 28 show models of aUDP-GlcNAc ligand binding domain; and FIG. 29 shows a sugar ligandbinding domain.

[0195] It is understood that a structure or model of the inventionincludes a structure where at least one amino acid residue is replacedwith a different amino acid residue or by adding or deleting amino acidresidues, and having substantially the same three dimensional structureas the glycosyltransferase as described herein, or the ligand bindingdomains as described herein, i.e. having a set of atomic structuralcoordinates that have a root mean square deviation of less than or equalto about 2 Å, preferably less than 0.5 Å, most preferably less than 0.3Å, when superimposed with the atomic structure coordinates of aglycosyltransferase as described herein or a ligand binding domain asdescribed herein when at least 50% to 100% of the atoms of the ligandbinding domain or binding domains of components thereof as the case maybe, are included in the superimposition.

[0196] The invention also features a secondary, tertiary, or quantemarystructure or model of a glycosyltransferase in association with one ormore molecules (e.g. substrates such as UDP-GlcNac, uridine-ribose,monophophate-Mn²⁺, or diphosphate-Mn²⁺). The association may be covalentor non-covalent. The molecule may be any organic molecule, and it maymodulate the function of a glycosyltransferase by, for example,inhibiting or enhancing its function, or it may be an acceptor or donorfor the glycosyltransferase. It is preferred that the geometry of thecompound and the interactions formed between the compound and theglycosyltransferase provide high affinity binding between the twomolecules.

[0197] The structure and model of a glycosyltransferase described hereinhas allowed the identification and characterization of ligand bindingdomains of UDP and UDP-GlcNAc. The UDP-GlcNAc binding domain has beensubdivided into sub-sites (the uracil binding domain, ribose bindingdomain, pyrophosphate binding domain, GlcNAc binding domain) andcharacterized.

[0198] In an embodiment of the invention, a secondary, tertiary, and/orquanternary structure or model of a ligand binding domain of aglycosyltransferase that associates with a diphosphate of a sugarnucleotide donor is provided comprising (a) atomic interaction 7 listedin Table 10 (GnTI Table); (b) at least two of atomic interactions 9, 10,11, 12, and 13 listed in Table 12 (Core 2L Table); (c) at least two ofatomic interactions 11, 12, 13, 14, or 15 listed in Table 13 (Core2b/M);or (d) atomic interaction 8 listed in Table 11 (GNTV Table), each atomicinteraction defined therein by a residue (more preferably a specificatom where indicated) on the diphosphate of the sugar nucleotide donorand an amino acid, (more preferably a specific atom where indicated), onthe glycosyltransferase. Preferably, a ligand binding domain is definedby atomic interaction 7 listed in Table 10 (GnT1 Table); atomicinteractions 9, 10, 11, 12, and 13 listed in Table 12 (Core 2L Table),atomic interactions 11, 12, 13, 14, and 15 listed in Table (Core2b/M),or atomic interaction 8 listed in Table 11 (GNTV Table). Mostpreferably, a ligand binding domain is defined by the atoms of the aminoacid residues of the atomic interactions having the structuralcoordinates for the atoms listed in Table 1 for GnT1, Table 3, 4, or 5for Core 2L, Table 6 for Core 2b(M), and Table 2 for GnTV.

[0199] The three dimensional structure of a complex of a ligand bindingdomain of a glycosyltransferase in association with a disphosphate canalso be defined as described above.

[0200] In an embodiment of the invention, a secondary, tertiary, and/orquanternary structure or model of a ligand binding domain of aglycosyltransferase that associates with a heterocyclic amine base(preferably uracil) of a sugar nucleotide donor is provided comprisingat least two of the following atomic interactions (a) 1, 2, 3, and 4listed in Table 10 (GnTI Table); (b) 1, 2, 3, 4, and 5 listed in Table12 (Core 2L Table); (c) 1, 2, 3, and 4 listed in Table (13) (Core2b/M);or (d) 1, 2, 3, and 4 listed in Table 11 (GNTV Table), each atomicinteraction defined therein by a residue (more preferably a specificatom where indicated) on the heterocyclic amine base of the sugarnucleotide donor and an amino acid, (more preferably a specific atomwhere indicated), on the glycosyltransferase. Preferably, a ligandbinding domain is defined by atomic interactions 1, 2, 3, and 4 listedin Table 10 (GnT1 Table); atomic interactions 1, 2, 3, 4, and 5, listedin Table 12 (Core 2L Table), atomic interactions 1, 2, 3, and 4 listedin table 13 (Core2b/M), or atomic interactions 1, 2, 3, and 4, listed inTable 11 (GNTV Table). Most preferably, a ligand binding domain isdefined by the atoms of the amino acid residues in the atomicinteractions having the structural coordinates for the atoms listed inTable 1 for GnT1, Table 3, 4, or 5 for Core 2L, Table 6 for Core 2b(M),and Table 2 for GnTV. The three dimensional structure of a complex of aligand binding domain of a glycosyltransferase in association with aheterocyclic amine base (preferably uracil) can also be defined asdescribed above.

[0201] In an embodiment of the invention, a secondary, tertiary, and/orquantemary structure or model of a ligand binding domain of aglycosyltransferase that associates with the sugar (preferably ribose)of the nucleotide of a sugar nucleotide donor is provided comprisingatomic interaction 5 or 6 listed in Table 10 (GnT1 Table); at least twoof atomic interactions 6, 7, and 3 listed in Table 12 (Core 2L Table),or atomic interaction 5 listed in Table 11 (GnTV Table), each atomicinteraction defined therein by a residue (more preferably a specificatom where indicated) on the sugar of the nucleotide of the sugarnucleotide donor and an amino acid, (more preferably a specific atomwhere indicated), on the glycosyltransferase. Preferably, a ligandbinding domain is defined by atomic interactions 5 and 6 listed in Table10 (GnTI Table); atomic interactions 6, 7, and 8 listed in Table 12(Core 2L Table), or atomic interaction 5 listed in Table 11 (GNTVTable). Most preferably, a ligand binding domain is defined by the atomsof the amino acid residues in the atomic interactions having thestructural coordinates for the atoms listed in Table 1 for GnT1, Table3, 4, or 5 for Core 2L, Table 6 for Core 2b(M), and Table 2 for GnTV.The three dimensional structure of a complex of a ligand binding domainof a glycosyltransferase in association with a sugar (preferably ribose)can also be defined as described above.

[0202] In an embodiment of the invention, a secondary, tertiary, and/orquantemary structure or model of a ligand binding domain of aglycosyltransferase that associates with the sugar (GlcNAc) of a sugarnucleotide donor is provided comprising at least two of atomicinteractions 8, 9, 10, 11, and 12 listed in Table 10 (GnT1 Table); atleast two of atomic interactions 14, 15, 16, 17, and 18 listed in Table12 (Core 2L Table), atomic interactions 16 or 17 listed in Table 13(Core2b/M), or at least two of atomic interactions 9, 10, 11, 12, and 13listed in Table 11 (GNTV Table), each atomic interaction defined thereinby a residue (more preferably a specific atom where indicated) on thesugar of the sugar nucleotide donor and an amino acid, (more preferablya specific atom where indicated), on the glycosyltransferase.Preferably, the ligand binding domain is defined by atomic interactions8, 9, 10, 11 and 12 listed in Table 10 (GnT1 Table); atomic interactions14, 15, 16, 17, and 13 listed in Table 12 (Core 2L Table); atomicinteractions 16 and 17 listed in Table 13 (Core2b/M), or atomicinteractions 9, 10, 11, 12, and 13 listed in Table 11 (GNTV Table). Mostpreferably, a ligand binding domain is defined by the atoms of the aminoacid residues in the atomic interactions having the structuralcoordinates for the atoms listed in Table 1 for GnT1, Table 3, 4, or 5for Core 2L, Table 6 for Core 2b(M), and Table 2 for GnTV. The threedimensional structure of a complex of a ligand binding domain of aglycosyltransferase in association with a sugar (GlcNAc) of a sugarnucleotide donor can also be defined as described above.

[0203] A secondary, tertiary, and/or quanternary structure or model of aligand binding domain of a glycosyltransferase that binds UDP isprovided characterized by (a) a hydrogen bond between an Asp side chainof the glycosyltransferase with position 3 of the uracil ring of UDP;(b) a stacking interaction between either a disulfide or an aromaticgroup (Phe or Tyr) of the glycosyltransferase and the uracil ring of theUDP; (c) a stacking interaction between either an Ile or a Thr of theglycosyltransferase and the ribose ring of the UDP; and (d) metalmediated charge interactions between a well-conserved Asp/Glu of theglycosyltransferase and a pyrophosphate oxygen of the UDP.

[0204] In an embodiment of the invention, a secondary, tertiary, and/orquanternary structure or model of a ligand binding domain of aglycosyltransferase that associates with a nucleotide (preferably UDP)of a sugar nucleotide donor is provided comprising at least two of (a)atomic interactions 1, 2, 3, 4, 5, 6, and 7 listed in Table 10 (GnT1Table); (b) atomic interactions 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12,and 13 listed in Table 12 (Core 2L Table); (c) atomic interactions 1, 2,3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 and 15 listed in Table 13(Core2b/M); or (d) atomic interactions 1, 2, 3, 4, 5, 6, 7, and 8,listed in Table 11 (GNTV Table), each atomic interaction defined thereinby a residue (more preferably a specific atom where indicated) on thenucleotide of the sugar nucleotide donor and an amino acid, (morepreferably a specific atom where indicated), on the glycosyltransferase.Preferably, a ligand binding domain is defined by atomic interactions 1,2, 3, 4, 5, 6, and 7 listed in Table 10 (GnT1 Table); atomicinteractions 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, and 13 listed inTable 12 (Core 2L Table); atomic interactions 1 2, 3, 4, 5, 6, 7, 8, 9,10, 11, 12, 13, 14, and 15 listed in Table 13 (Core2b/M); or, atomicinteractions 1, 2, 3, 4, 5, 6, 7, and 8 listed in Table 11 (GNTV Table).Most preferably, a ligand binding domain is defined by the atoms of theamino acid residues in the atomic interactions having the structuralcoordinates for the atoms listed in Table 1 for GNT1, Table 3, 4, or 5for Core 2L, Table 6 for Core 2b(M), and Table 2 for GnTV. The threedimensional structure of a complex of the ligand binding domain of aglycosyltransferase in association with a nucleotide (e.g. UDP) of asugar nucleotide donor can also be defined as described above.

[0205] In an embodiment of the invention, a secondary, tertiary, and/orquantemary structure or model of a ligand binding domain of aglycosyltransferase that associates with a sugar nucleotide donor (e.g.UDP-GlcNAc) is provided comprising at least two of (a) atomicinteractions 1, 2,3, 4, 5, 6, 7, 8, 9, 10, 11, and 12 listed in Table 10(GnT1 Table); (b) atomic interactions 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11,12, 13, 14, 15, 16, 17, and 18 listed in Table 12 (Core 2L Table); (c)atomic interactions 1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14, 15, 16, and17 listed in Table 13 (Core2b/M), or (d) atomic interactions 1, 2, 3, 4,5, 6, 7, 8, 9, 10, 11, 12, and 13 listed in Table 11 (GNTV Table), eachatomic interaction defined therein by a residue (more preferably aspecific atom where indicated) on the sugar nucleotide donor and anamino acid, (more preferably a specific atom where indicated), on theglycosyltransferase. Preferably, a ligand binding domain is defined byatomic interactions 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, and 12 listed inTable 10 (GnT1 Table); atomic interactions 1, 2, 3, 4, 5, 6, 7, 8, 9,10, 11, 12, 13, 14, 15, 16, 17, and 18 listed in Table 12 (Core 2LTable); atomic interactions 1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14, 15,16, and 17 listed in Table 13 (Core2b/M); or atomic interactions 1, 2,3, 4, 5, 6, 7, 8, 9, 10, 11, 12, and 13 listed in Table 11 (GNTV Table).Most preferably, a ligand binding domain is defined by the atoms of theamino acid residues in the atomic interactions having the structuralcoordinates for the atoms listed in Table 1 for GnT1, Table 3, 4, or 5for Core 2L, Table 6 for Core 2b(M), and Table 2 for GnTV. The threedimensional structure of a complex of a ligand binding domain of aglycosyltransferase in association with a sugar nucleotide donor (e.g.UDP-GlcNAc) can also be defined as described above.

[0206] The three dimensional structure of glycostyltransferases arecharacterized by a “loop” structure. The loop folds on top of thepyrophosphate after the sugar nucleotide donor associates with theactive site of the glycosyltransferase. The loop has a similar aminoacid motif in glycosyltransferases but in Core 2 transferases the loopis hydrophilic and in GNTI and GNTV the loop is hydrophobic. Moleculesthat associate with the loop are highly specific inhibitors of theenzymes. In an embodiment of the invention, a secondary, tertiary, orquantemary structure or model of a loop structure of aglycosyltransferase that binds a pyrophosphate of a sugar nucleotidedonor is provided comprising the structural coordinates for the loopstructure of GnT1 listed in Table 21; Core 2L listed in Table 22; orGnTV listed in Table 23.

[0207]FIG. 32 illustrates a model of the pyrophosphate of UDP-GlcNAcinteracting with the loop structure of Core 2L.

Transition State Ligand Binding Domains

[0208] The invention also provides a secondary, tertiary, and/orquantemary structure or model of a ligand binding domain of a transitionstate of a reaction catalyzed by a glycosyltransferase. In particular,the invention provides a secondary, tertiary, and/or quanternarystructure or model of a sugar transition state ligand binding domain,preferably a GlcNAc transition state ligand binding domain, of aglycosyltransferase comprising a hydrophobic pocket that is 1.9 to 3.5Å, preferably 2.2 to 3.0 Å, from the pyrophosphate binding cavity forthe glycosyltransferase The amino acid residues in the domain thatassociate with the C2 and C4 positions of the sugar preferably have thestructural coordinates of Leu-331, and Leu 269 in Table 1 (GNT1 Table),or the structural coordinates of Leu -116 and Val-81 of Table 3, 4, or 5(Core 2L coordinates).

[0209] The sugar transition ligand binding domain preferably comprisesatomic interactions 14 to 18 in Table 12 (Core 2L Table) or atomicinteractions 9 to 12 of Table 10 (GnT1 Table), or the particularstructural coordinates for the atomic contacts of the atomicinteractions as set out in Tables 1 (GnT1) or 3, 4, or 5 (Core 2L).

[0210]FIG. 31 shows a model of the binding of GlcNAc to the transitionstate of Core 2L showing a hydrophobic ligand binding domain.

Identification of Homologues

[0211] The knowledge of the structures and models of the inventionenables one skilled in the art to identify homologues ofglycosyltransferases. This is achieved by searches of three-dimensionaldatabases. Since structural folds are conserved to a greater extent thansequence, one may identify homologues with very little sequence identityor similarity. Programs that provide this type of database searching areknown in the art and include Dal and the Fold recognition server locatedat UCLA (8). The structural coordinates of a protein structure aresubmitted and the program performs a multiple structural alignment withproteins in the protein data bank. Homologues identified in accordancewith the present invention may be used in the methods of the inventiondescribed herein.

Computer Format of Structures/Models

[0212] Information derivable from the structures of the presentinvention (for example the structural coordinates) or a model of thepresent invention may be provided in a computer-readable format.

[0213] Therefore, the invention provides a computer readable medium or amachine readable storage medium which comprises the models of theinvention or structural coordinates of a glycosyltransferase includingall or any parts of the glycosyltransferase (e.g ligand binding domain),ligands including portions thereof, or substrates including portionsthereof. Such storage medium or storage medium encoded with these dataare capable of displaying on a computer screen or similar viewingdevice, a three-dimensional graphical representation of a molecule ormolecular complex which comprises the enzyme or ligand binding domainsor similarly shaped homologous enzymes or ligand binding domains. Thus,the invention also provides computerized representations of a model orstructure of the invention, including any electronic, magnetic, orelectromagnetic storage forms of the data needed to define thestructures such that the data will be computer readable for purposes ofdisplay and/or manipulation.

[0214] In an aspect the invention provides a computer for producing amodel or three-dimensional representation of a molecule or molecularcomplex, wherein said molecule or molecular complex comprises aglycosyltransferase or ligand binding domain thereof defined bystructural coordinates of glycosyltransferase amino acids or a ligandbinding domain thereof, or comprises structural coordinates of atoms ofa ligand or substrate, or a three-dimensional representation of ahomologue of said molecule or molecular complex, wherein said computercomprises:

[0215] (a) a machine-readable data storage medium comprising a datastorage material encoded with machine readable data wherein said datacomprises the structural coordinates of glycosyltransferase amino acidsaccording to any one of Tables 1-8 or a ligand binding domain thereofaccording to Table 21, 22, or 23, or a ligand according to any one ofTables 14-20;

[0216] (b) a working memory for storing instructions for processing saidmachine-readable data;

[0217] (c) a central-processing unit coupled to said working memory andto said machine-readable data storage medium for processing said machinereadable data into said three-dimensional representation; and

[0218] (d) a display coupled to said central-processing unit fordisplaying said three-dimensional representation.

[0219] A homologue may comprise a glycosyltransferase or ligand bindingdomain thereof, or ligand or substrate that has a root mean squaredeviation from the backbone atoms of not more than 1.5 angstroms.

[0220] The invention also provides a computer for determining at least aportion of the structural coordinates corresponding to an X-raydiffraction pattern of a molecule or molecular complex wherein saidcomputer comprises:

[0221] (a) a machine-readable data storage medium comprising a datastorage material encoded with machine readable data wherein said datacomprises the structural coordinates according to any one of Tables 1-8,and 14-23;

[0222] (b) a machine-readable data storage medium comprising a datastorage material encoded with machine readable data wherein said datacomprises an X-ray diffraction pattern of said molecule or molecularcomplex;

[0223] (c) a working memory for storing instructions for processing saidmachine-readable data of (a) and (b);

[0224] (d) a central-processing unit coupled to said working memory andto said machine-readable data storage medium of (a) and (b) forperforming a Fourier transform of the machine readable data of (a) andfor processing said machine readable data of (b) into structuralcoordinates; and

[0225] (e) a display coupled to said central-processing unit fordisplaying said structural coordinates of said molecule or molecularcomplex.

[0226] The invention also contemplates a computer programmed with ahomology model of a ligand binding domain according to the invention; amachine-readable data-storage medium on which has been stored inmachine-readable form a homology model of a ligand binding domain of aglycosyltransferase; and the use of a homology model as input to acomputer programmed for drug design and/or database searching and/ormolecular graphic imaging in order to identify new ligands or modulatorsfor glycosyltransferases.

Structural Determinations

[0227] The present invention also provides a method for determining thesecondary and/or tertiary structures of a polypeptide by using a modelaccording to the invention. The polypeptide may be any polypeptide forwhich the secondary and or tertiary structure is uncharacterised orincompletely characterised. In a preferred embodiment the polypeptideshares (or is predicted to share) some structural or functional homologyto a glycosyltransferase. For example, the polypeptide may show a degreeof structural homology over some or all parts of the primary amino acidsequence. For example the polypeptide may have one or more domains whichshow homology with a glycosyltransferase domain.

[0228] The polypeptide may be a glycosyltransferase with a differentspecificity for a ligand or substrate. The polypeptide may be aglycosyltransferase which requires a different metal cofactor.Alternatively (or in addition) the polypeptide may be aglycosyltransferase from a different species.

[0229] The polypeptide may be a mutant of the wild-typeglycosyltransferase. A mutant may arise naturally, or may be madeartificially (for example using molecular biology techniques). Themutant may also not be “made” at all in the conventional sense, butmerely tested theoretically using the model of the present invention. Amutant may or may not be functional.

[0230] Thus, using a model of the present invention, the effect of aparticular mutation on the overall two and/or three dimensionalstructure of a glycosyltransferase and/or the interaction between theenzyme and a ligand or substrate can be investigated. Alternatively, thepolypeptide may perform an analogous function or be suspected to show asimilar catalytic mechanism to the glycosyltransferase enzyme. Forexample, the polypeptide may transfer a sugar residue from a sugarnucleotide donor.

[0231] The polypeptide may also be the same as a polypeptide describedherein, but in association with a different ligand (for example,modulator or inhibitor) or cofactor. In this way it is possible toinvestigate the effect of altering a ligand or compound with which thepolypeptide is associated on the structure of a ligand binding domain.

[0232] Secondary or tertiary structure may be determined by applying thestructural coordinates of the model of the present invention to otherdata such as an amino acid sequence, X-ray crystallographic diffractiondata, or nuclear magnetic resonance (NMR) data. Homology modeling,molecular replacement, and nuclear magnetic resonance methods usingthese other data sets are described below.

[0233] Homology modeling (also known as comparative modeling orknowledge-based modeling) methods develop a three dimensional model froma polypeptide sequence based on the structures of known proteins (e.g.native or mutated glycosyltransferases). In the present invention themethod utilizes a computer representation of the structure of aglycosyltransferase, or a binding domain or complex of same as describedherein, a computer representation of the amino acid sequence of apolypeptide with an unknown structure (additional native or mutatedglycosyltransferases), and standard computer representations of thestructures of amino acids. The method in particular comprises the stepsof; (a) identifying structurally conserved and variable regions in theknown structure; (b) aligning the amino acid sequences of the knownstructure and unknown structure (c) generating coordinates of main chainatoms and side chain atoms in structurally conserved and variableregions of the unknown structure based on the coordinates of the knownstructure thereby obtaining a homology model; and (d) refining thehomology model to obtain a three dimensional structure for the unknownstructure. This method is well known to those skilled in the art (Greer,1985, Science 228, 1055; Bundell et al 1988, Eur. J. Biochem. 172, 513;Knighton et al., 1992, Science 258:130-135,http:l/biochem.vt.edu/courses/modeling/homology.htn). Computer programsthat can be used in homology modeling are Quanta and the Homology modulein the Insight II modeling package distributed by Molecular SimulationsInc, or MODELLER (Rockefeller University,www.iucr.ac.uk/sinris-top/logical/prg-modeller.html).

[0234] In step (a) of the homology modeling method, a knownglycosyltransferase structure is examined to identify the structurallyconserved regions (SCRs) from which an average structure, or framework,can be constructed for these regions of the protein. Variable regions(VRs), in which known structures may differ in conformation, also mustbe identified. SCRs generally correspond to the elements of secondarystructure, such as alpha-helices and beta-sheets, and to ligand- andsubstrate-binding sites (e.g. acceptor and donor binding sites). The VRsusually lie on the surface of the proteins and form the loops where themain chain turns.

[0235] Many methods are available for sequence alignment of knownstructures and unknown structures. Sequence alignments generally arebased on the dynamic programming algorithm of Needleman and Wunsch [J.Mol. Biol. 48: 442-453, 1970]. Current methods include FASTA,Smith-Waterman, and BLASTP, with the BLASTP method differing from theother two in not allowing gaps. Scoring of alignments typically involvesconstruction of a 20×20 matrix in which identical amino acids and thoseof similar character (i.e., conservative substitutions) may be scoredhigher than those of different character. Substitution schemes which maybe used to score alignments include the scoring matrices PAM (Dayhoffetal., Meth. Enzymol. 91: 524-545, 1983), and BLOSUM (Henikoff andHenikoff, Proc. Nat. Acad. Sci. USA 89: 10915-0919, 1992), and thematrices based on alignments derived from three-dimensional structuresincluding that of Johnson and Overington (JO matrices) (J. Mol. Biol.233: 716-738, 1993).

[0236] Alignment based solely on sequence may be used, though otherstructural features also may be taken into account. In Quanta, multiplesequence alignment algorithms are available that may be used whenaligning a sequence of the unknown with the known structures. Fourscoring systems (i.e. sequence homology, secondary structure homology,residue accessibility homology, CA-CA distance homology) are available,each of which may be evaluated during an alignment so that relativestatistical weights may be assigned.

[0237] When generating coordinates for the unknown structure, main chainatoms and side chain atoms, both in SCRs and VRs need to be modeled. Avariety of approaches may be used to assign coordinates to the unknown.In particular, the coordinates of the main chain atoms of SCRs will betransferred to the unknown structure. VRs correspond most often to theloops on the surface of the polypeptide and if a loop in the knownstructure is a good model for the unknown, then the main chaincoordinates of the known structure may be copied. Side chain coordinatesof SCRs and VRs are copied if the residue type in the unknown isidentical to or very similar to that in the known structure. For otherside chain coordinates, a side chain rotamer library may be used todefine the side chain coordinates. When a good model for a loop cannotbe found fragment databases may be searched for loops in other proteinsthat may provide a suitable model for the unknown. If desired, the loopmay then be subjected to conformational searching to identify low energyconformers if desired.

[0238] Once a homology model has been generated it is analyzed todetermine its correctness. A computer program available to assist inthis analysis is the Protein Health module in Quanta which provides avariety of tests. Other programs that provide structure analysis alongwith output include PROCHECK and 3D-Profiler [Luthy R. et al, Nature356: 83-85, 1992; and Bowie, J. U. et al, Science 253: 164-170, 1991].Once any irregularities have been resolved, the entire structure may befurther refined. Refinement may consist of energy minimization withrestraints, especially for the SCRs. Restraints may be gradually removedfor subsequent minimizations. Molecular dynamics may also be applied inconjunction with energy minimization.

[0239] The structural coordinates of a glycosyltransferase structure maybe applied to nuclear magnetic resonance (NMR) data to determine thethree dimensional structures of polypeptides in solution (e.g.additional native or mutated glycosyltransferases). (See for example,Wuthrich, 1986, John Wiley and Sons, New York: 176-199; Pflugrath etal., 1986, J. Molecular Biology 189: 383-386; Kline et al., 1986 J.Molecular Biology 189:377-382). While the secondary structure of apolypeptide may often be determined by NMR data, the spatial connectionsbetween individual pieces of secondary structure are not as readilydetermined. The structural coordinates of a polypeptide can guide theNMR spectroscopist to an understanding of the spatical interactionsbetween secondary structural elements in a polypeptide of relatedstructure. Information on spatial interactions between secondarystructural elements can greatly simplify Nuclear Overhauser Effect (NOE)data from two-dimensional NMR experiments. In addition, applying thestructural coordinates after the determination of secondary structure byNMR techniques simplifies the assignment of NOE's relating to particularamino acids in the polypeptide sequence and does not greatly bias theNMR analysis of polypeptide structure.

[0240] In an embodiment, the invention relates to a method ofdetermining three dimensional structures of polypeptides with unknownstructures, preferably a native or mutated glycosyltransferase, byapplying the structural coordinates of a glycosyltransferase structure,or ligand binding domain or complex thereof described herein to nuclearmagnetic resonance (NMR) data of the unknown structure. This methodcomprises the steps of: (a) determining the secondary structure of anunknown structure using NMR data; and (b) simplifying the assignment ofthrough-space interactions of amino acids. The term “through-spaceinteractions” defines the orientation of the secondary structuralelements in the three dimensional structure and the distances betweenamino acids from different portions of the amino acid sequence. The term“assignment” defines a method of analyzing NMR data and identifyingwhich amino acids give rise to signals in the NMR spectrum.

Screening Method

[0241] The present invention also provides a method of screening for aligand that associates with a ligand binding domain and/or modulates thefunction of a glycosyltransferase, by using a structure or a modelaccording to the present invention. The method may involve investigatingwhether a test compound is capable of associating with or binding aligand binding domain.

[0242] In accordance with an aspect of the present invention, a methodis provided for screening for a ligand capable of binding to a ligandbinding domain, wherein said method comprises the use of a structure ormodel according to the invention.

[0243] In another aspect, the invention relates to a method of screeningfor a ligand capable of binding to a ligand binding domain, wherein theligand binding domain is defined by the amino acid residue structuralcoordinates given herein, the method comprising contacting the ligandbinding domain with a test compound and determining if said testcompound binds to said ligand binding domain.

[0244] In one embodiment, the present invention provides a method ofscreening for a test compound capable of interacting with one or morekey amino acid residue of the ligand binding domain of aglycosyltransferase.

[0245] Another aspect of the invention provides a process comprising thesteps of:

[0246] (a) performing a method of screening for a ligand as describedabove;

[0247] (b) identifying one or more ligands capable of binding to aligand binding domain; and

[0248] (c) preparing a quantity of said one or more ligands.

[0249] A further aspect of the invention provides a process comprisingthe steps of:

[0250] (a) performing the method of screening for a ligand as describedabove;

[0251] (b) identifying one or more ligands capable of binding to aligand binding domain; and

[0252] (c) preparing a pharmaceutical composition comprising said one ormore ligands.

[0253] Once a test compound capable of interacting with a key amino acidresidue in a glycosyltransferase ligand binding domain has beenidentified, further steps may be carried out either to select and/or tomodify compounds and/or to modify existing compounds, to modulate theinteraction with key amino acid residues in the glycosyltransferaseligand binding domain.

[0254] Yet another aspect of the invention provides a process comprisingthe steps of:

[0255] (a) performing a method of screening for a ligand as describedabove;

[0256] (b) identifying one or more ligands capable of binding to aligand binding domain;

[0257] (c) modifying said one or more ligands capable of binding to aligand binding domain;

[0258] (d) performing said method of screening for a ligand as describedabove;

[0259] (e) optionally preparing a pharmaceutical composition comprisingsaid one or more ligands.

[0260] As used herein, the term “test compound” means any compound whichis potentially capable of associating with a ligand binding domain. If,after testing, it is determined that the test compound does bind to theligand binding domain, it is known as a “ligand”.

[0261] A “test compound” includes, but is not limited to, a compoundwhich may be obtainable from or produced by any suitable source, whethernatural or not. The test compound may be designed or obtained from alibrary of compounds which may comprise peptides, as well as othercompounds, such as small organic molecules and particularly new leadcompounds. By way of example, the test compound may be a naturalsubstance, a biological macromolecule, or an extract made frombiological materials such as bacteria, fungi, or animal (particularlymammalian) cells or tissues, an organic or an inorganic molecule, asynthetic test compound, a semi-synthetic test compound, a carbohydrate,a monosaccharide, an oligosaccharide or polysaccharide, a glycolipid, aglycopeptide, a saponin, a heterocyclic compound, a structural orfunctional mimetic, a peptide, a peptidomimetic, a derivatised testcompound, a peptide cleaved from a whole protein, or a peptidesynthesised synthetically (such as, by way of example, either using apeptide synthesizer or by recombinant techniques or combinationsthereof), a recombinant test compound, a natural or a non-natural testcompound, a fusion protein or equivalent thereof and mutants,derivatives or combinations thereof.

[0262] The test compound may be screened as part of a library or a database of molecules. Data bases which may be used include ACD (MolecularDesigns Limited), NCI (National Cancer Institute), CCDC (CambridgeCrystallographic Data Center), CAST (Chemical Abstract Service), Derwent(Derwent Information Limited), Maybridge (Maybridge Chemical CompanyLtd), Aldrich (Aldrich Chemical Company), DOCK (University of Californiain San Francisco), and the Directory of Natural Products (Chapman &Hall). Computer programs such as CONCORD (Tripos Associates) orDB-Converter (Molecular Simulations Limited) can be used to convert adata set represented in two dimensions to one represented in threedimensions.

[0263] Test compounds may be tested for their capacity to fit spatiallyinto a glycosyltransferase ligand binding domain. As used herein, theterm “fits spatially” means that the three-dimensional structure of thetest compound is accommodated geometrically in a glycosyltransferaseligand binding domain. The test compound can then be considered to be aligand.

[0264] A favourable geometric fit occurs when the surface area of thetest compound is in close proximity with the surface area of the cavityor pocket without forming unfavorable interactions. A favourablecomplementary interaction occurs where the test compound interacts byhydrophobic, aromatic, ionic, dipolar, or hydrogen donating andaccepting forces. Unfavourable interactions may be steric hindrancebetween atoms in the test compound and atoms in the binding site.

[0265] In an embodiment of the invention, a method is provided foridentifying potential modulators of a glycosyltransferase function. Themethod utilizes the structural coordinates or model of aglycosyltransferase three dimensional structure, or binding domainthereof. The method comprises the steps of (a) docking a computerrepresentation of a test compound from a computer data base with acomputer model of a ligand binding domain of a glycosyltransferase; (b)determining a conformation of a complex between the test compound andbinding domain with a favourable geometric fit or favorablecomplementary interactions; and (c) identifying test compounds that bestfit the glycosyltransferase ligand binding domain as potentialmodulators of glycosyltransferase function. The initialglycosyltransferase structure may or may not have substrates bound toit. A favourable complementary interaction occurs where a compound in acompound-glycosyltransferase complex interacts by hydrophobic, ionic, orhydrogen donating and accepting forces, with the active-site or bindingdomain of a glycosyltransferase without forming unfavorableinteractions.

[0266] If a model of the present invention is a computer model, the testcompounds may be positioned in a ligand binding domain throughcomputational docking. If, on the other hand, the model of the presentinvention is a structural model, the test compounds may be positioned inthe ligand binding domain by, for example, manual docking.

[0267] As used herein the term “docking” refers to a process of placinga compound in close proximity with a glycosyltransferase ligand bindingdomain, or a process of finding low energy conformations of a testcompound/glycosyltransferase complex.

[0268] A screening method of the present invention may comprise thefollowing steps:

[0269] (i) generating a computer model of a glycosyltransferase or aligand binding domain thereof according to the first aspect of theinvention;

[0270] (ii) docking a computer representation of a test compound withthe computer model;

[0271] (iii) analysing the fit of the compound in theglycosyltransferase or ligand binding domain thereof.

[0272] In an aspect of the invention a method is provided comprising thefollowing steps:

[0273] (a) docking a computer representation of a structure of a testcompound into a computer representation of a ligand binding domain of aglycosyltransferase defined in accordance with the invention using acomputer program, or by interactively moving the representation of thetest compound into the representation of the binding domain;

[0274] (b) characterizing the geometry and the complementaryinteractions formed between the atoms of the ligand binding domain andthe compound; optionally

[0275] (c) searching libraries for molecular fragments which can fitinto the empty space between the compound and ligand binding domain andcan be linked to the compound; and

[0276] (d) linking the fragments found in (c) to the compound andevaluating the new modified compound.

[0277] In an embodiment of the invention a method is provided whichcomprises the following steps:

[0278] (a) docking a computer representation of a test compound from acomputer data base with a computer representation of a selected site(e.g. an inhibitor binding domain) on a glycosyltransferase structure ormodel defined in accordance with the invention to obtain a complex;

[0279] (b) determining a conformation of the complex with a favourablegeometric fit and favourable complementary interactions; and

[0280] (c) identifying test compounds that best fit the selected site aspotential modulators of the glycosyltransferase.

[0281] A method of the invention may be applied to a plurality of testcompounds, to identify those that best fit the selected site.

[0282] The model used in the screening method may comprise aglycosyltransferase or ligand binding domain thereof either alone or inassociation with one or more ligands and/or cofactors. For example, themodel may comprise a ligand binding domain in association with a ligand,substrate, or analogue thereof

[0283] If the model comprises an unassociated ligand binding domain,then the selected site under investigation may be the ligand bindingdomain itself. The test compound may, for example, mimic a knownsubstrate for the enzyme in order to interact with the ligand bindingdomain. The selected site may alternatively be another site on theenzyme.

[0284] If the model comprises an associated ligand binding domain, forexample a ligand binding domain in association with a ligand, substratemolecule or analogue thereof, the selected site may be the ligandbinding domain or a site made up of the ligand binding domain and thecomplexed ligand, or a site on the ligand itself. The test compound maybe investigated for its capacity to modulate the interaction with theassociated molecule.

[0285] A test compound (or plurality of test compounds) may be selectedon the basis of its similarity to a known ligand for theglycosyltransferase. For example, the screening method may comprise thefollowing steps:

[0286] (i) generating a computer model of a glycosyltransferase ligandbinding domain in complex with a ligand;

[0287] (ii) searching for a test compound with a similar threedimensional structure and/or similar chemical groups; and

[0288] (iii) evaluating the fit of the test compound in the ligandbinding domain.

[0289] Searching may be carried out using a database of computerrepresentations of potential compounds, using methods known in the art.

[0290] The present invention also provides a method for designingligands for a glycosyltransferase. It is well known in the art to use ascreening method as described above to identify a test compound withpromising fit, but then to use this test compound as a starting point todesign a ligand with improved fit to the model. A known modulator canalso be modified to enhance its fit with a model of the invention. Suchtechniques are known as “structure-based ligand design” (See Kuntz etal., 1994, Acc. Chem. Res. 27:117; Guida, 1994, Current Opinion inStruc. Biol. 4: 777; and Colman, 1994, Current Opinion in Struc. Biol.4: 868, for reviews of structure-based drug design andidentification;and Kuntz et al 1982, J. Mol. Biol. 162:269; Kuntz etal., 1994, Acc. Chem. Res. 27: 117; Meng et al., 1992, J. Compt Chem.13: 505; Bohm, 1994, J. Comp. Aided Molec. Design 8: 623 for methods ofstructure-based modulator design).

[0291] Examples of computer programs that may be used forstructure-based ligand design are CAVEAT (Bartlett et al., 1989, in“Chemical and Biological Problems in Molecular Recognition”, Roberts, S.M. Ley, S. V.; Campbell, N. M. eds; Royal Society of Chemistry:Cambridge, pp 182-196); FLOG (Miller et al., 1994, J. Comp. Aided Molec.Design 8:153); PRO Modulator (Clark et al., 1995 J. Comp. Aided Molec.Design 9:13); MCSS (Miranker and Karplus, 1991, Proteins: Structure,Function, and Genetics 8:195); and, GRID (Goodford, 1985, J. Med. Chem.28:849).

[0292] The method may comprise the following steps:

[0293] (i) docking a model of a test compound with a model of a selectedligand binding domain;

[0294] (ii) identifying one or more groups on the test compound whichmay be modified to improve their fit in the selected ligand bindingdomain;

[0295] (iii) replacing one or more identified groups to produce amodified test compound model; and

[0296] (iv) docking the modified test compound model with the model ofthe selected ligand binding domain.

[0297] Evaluation of fit may comprise the following steps:

[0298] (a) mapping chemical features of a test compound such as byhydrogen bond donors or acceptors, hydrophobic/lipophilic sites,positively ionizable sites, or negatively ionizable sites; and

[0299] (b) adding geometric constraints to selected mapped features.

[0300] The fit of the modified test compound may then be evaluated usingthe same criteria.

[0301] The chemical modification of a group may either enhance or reducehydrogen bonding interaction, charge interaction, hydrophobicinteraction, Van Der Waals interaction or dipole interaction between thetest compound and the key amino acid residue(s) of the selected site.Preferably the group modifications involve the addition, removal, orreplacement of substituents onto the test compound such that thesubstituents are positioned to collide or to bind preferentially withone or more amino acid residues that correspond to the key amino acidresidues of the selected site.

[0302] Identified groups in a test compound may be substituted with, forexample, alkyl, alkoxy, hydroxyl, aryl, cycloatkyl, alkenyl, alkynyl,thiol, thioalkyl, thioaryl, amino, or halo groups. Generally, initialsubstitutions are conservative, i.e., the replacement group will haveapproximately the same size, shape, hydrophobicity and charge as theoriginal group. It should, of course, be understood that componentsknown in the art to alter conformation should be avoided.

[0303] If a modified test compound model has an improved fit, then itmay bind to the selected site and be considered to be a “ligand”.Rational modification of groups may be made with the aid of libraries ofmolecular fragments which may be screened for their capacity to fit intothe available space and to interact with the appropriate atoms.Databases of computer representations of libraries of chemical groupsare available commercially, for this purpose.

[0304] A test compound may also be modified “in situ” (i.e. once dockedinto the potential binding domain), enabling immediate evaluation of theeffect of replacing selected groups. The computer representation of thetest compound may be modified by deleting a chemical group or groups,replacing chemical groups, or by adding a chemical group or groups.After each modification to a compound, the atoms of the modifiedcompound and potential binding site can be shifted in conformation andthe distance between the modulator and the active site atoms may bescored on the basis of geometric fit and favourable complementaryinteractions between the molecules. This technique is described indetail in Molecular Simulations User Manual, 1995 in LUDI.

[0305] Examples of ligand building and/or searching computer programsinclude programs in the Molecular Simulations Package (Catalyst),ISIS/HOST, ISIS/BASE, and ISIS/DRAW (Molecular Designs Limited), andUNITY (Tripos Associates).

[0306] The “starting point” for rational ligand design may be a knownligand for the enzyme. For example, in order to identify potentialmodulators of a glycosyltransferase, a logical approach would be tostart with a known ligand (for example a substrate molecule or inhibitor) to produce a molecule which mimics the binding of the ligand. Such amolecule may, for example, act as a competitive inhibitor for the trueligand, or may bind so strongly that the interaction (and inhibition) iseffectively irreversible. Such a method may comprise the followingsteps:

[0307] (i) generating a computer model of a glycosyltransferase ligandbinding domain in complex with a ligand;

[0308] (ii) replacing one or more groups on the ligand computer model toproduce a modified ligand; and

[0309] (iii) evaluating the fit of the modified ligand in the ligandbinding domain.

[0310] The replacement groups could be selected and replaced using acompound construction program which replaces computer representations ofchemical groups with groups from a computer database, where therepresentations of the compounds are defined by structural coordinates.

[0311] In an embodiment, a screening method is provided for identifyinga ligand of a glycosyltransferase comprising the step of using diestructural coordinates or model of a substrate molecule or componentthereof, defined in relation to its spatial association with aglycosyltransferase structure or a ligand binding domain, to generate acompound that is capable of associating with the glycosyltransferase orligand binding domain.

[0312] The screening methods of the present invention may be used toidentify compounds or entities that associate with a molecule thatassociates with a glycosyltransferase enzyme (for example, a substratemolecule).

[0313] Compounds and entities (e.g. ligands) of a glycosyltransferaseidentified using the above-described methods may be prepared usingmethods described in standard reference sources utilized by thoseskilled in the art. For example, organic compounds may be prepared byorganic synthetic methods described in references such as March, 1994,Advanced Organic Chemistry: Reactions, Mechanisms, and Structure, NewYork, McGraw Hill.

[0314] Test compounds and ligands which are identified using a model ofthe present invention can be screened in assays such as those well knownin the art. Screening can be, for example, in vitro, in cell culture,and/or in vivo. Biological screening assays preferably centre onactivity-based response models, binding assays (which measure how well acompound binds), and bacterial, yeast and animal cell lines (whichmeasure the biological effect of a compound in a cell). The assays canbe automated for high capacity-high throughput screening (HTS) in whichlarge numbers of compounds can be tested to identify compounds with thedesired activity. The biological assay, may also be an assay for theligand binding activity of a compound that selectively binds to theligand binding domain compared to other enzymes.

[0315] The invention contemplates a method for the design of modulatorsfor a glycosyltransferase based on a structure or model of a sugarnucleotide donor (or parts thereof) or an acceptor defied in related toits association with a ligand binding domain.

[0316] In accordance with particular aspects of the invention, a methodis provided for designing potential inhibitors of a glycosyltransferase,preferably GnT I, GnT V, and/or Core 2L GnT, comprising the step ofusing one or more (preferably all) of the structural coordinates ofuracil, uridine, ribose, pyrophosphate, or UDP of Tables 14, 15 or 16,as follows:

[0317] Table 14 for GnT1 Ground State

[0318] Table 15 for GntV

[0319] Table 16 for core 2L

[0320] to generate a compound for associating with a ligand bindingdomain of a glycosyltransferase that associates with uracil, uridine,ribose, pyrophosphate, or UDP.

[0321] To generate a compound for associating with the active site of aglycosyltransferase, the following steps are employed in a particularmethod of the invention: (a) generating a computer representation ofuracil, uridine, or UDP defined by structural coordinates of Tables 14,15 or 16; (b) searching for molecules in a data base that arestructurally or chemically similar to the defined uracil, uridine, orUDP using a searching computer program, or replacing portions of thecompound with similar chemical structures from a database using acompound-building computer program.

[0322] In another embodiment of the invention, a method is provided fordesigning potential inhibitors of a glycosyltransferase preferably GnTI, GnT V,. and/or Core 2L GnT, said method comprising the step of usingone or more (preferably all) of the structural coordinates of UDP-GlcNAcof Tables 17, 18, or 19 as follows:

[0323] Table 17 for GnTI transition state

[0324] Table 18 for GnTV

[0325] Table 19 for core 2L transition state

[0326] to generate a compound for associating with a ligand bindingdomain of a glycosyltransferase that associates with UDP-GlcNAc.

[0327] The following steps are employed in a particular method of theinvention: (a) generating a computer representation of UDP-GlcNAcdefined by one or more (preferably all) of the structural coordinates ofTable 17, 18, or 19 appropriate for a specific glycosyltransferase; (b)searching for molecules in a data base that are structurally orchemically similar to the defined UDP-GlcNAc using a searching computerprogram, or replacing portions of the compound with similar chemicalstructures from a database using a compound building computer program.

[0328] In another embodiment of the invention, a method is provided fordesigning potential inhibitors of GnT I, said method comprising the stepof using one or more (preferably all) of the structural coordinates ofTable 20 for an oligosaccharide acceptor, to generate a compound forassociating with a ligand binding domain of a glycosyltransferase thatassociates with the acceptor.

[0329] The following steps are employed in a particular method of theinvention: (a) generating a computer representation of anoligosaccharide acceptor defined by the one or more (preferably all) ofthe structural coordinates of Table 20 appropriate for a specificglycosyltransferase; (b) searching for molecules in a data base that arestructurally or chemically similar to the defined oligosaccharideacceptor using a searching computer program, or replacing portions ofthe compound with similar chemical structures from a database using acompound building computer program.

[0330] Potential modulators of glycosyltransferases identified using theabove-described methods may be prepared using methods described instandard reference sources utilized by those skilled in the art. Forexample, organic compounds may be prepared by organic synthetic methodsdescribed in references such as March, 1994, Advanced Organic Chemistry:Reactions, Mechanisms, and Structure, New York, McGraw Hill.

Ligands/Modulators

[0331] The present invention provides a ligand or compound or entityidentified by a screening method of the present invention. A ligand orcompound may have been designed rationally by using a model according tothe present invention. A ligand or compound identified using thescreening methods of the invention specifically associate with a targetcompound. In the present invention the target compound may be aglycosyltransferase or a molecule that is capable of associating with aglycosyltransferase (for example a ligand or substrate molecule). In apreferred embodiment the ligand is capable of binding to the ligandbinding domain of a glycosyltransferase.

[0332] A ligand or compound identified using a screening method of theinvention may act as a “modulator”, i.e. a compound which affects theactivity of a glycosyltransferase. A modulator may reduce, enhance oralter the biological function of a glycosyltransferase. For example amodulator may modulate the capacity of the enzyme to transfer a sugarfrom a nucleotide sugar donor to a specific hydroxyl of varioussaccharide acceptors that leads to the formation of a new glycosidiclinkage. An alteration in biological function may be characterised by achange in specificity. For example, a modulator may cause the enzyme toaccept a different substrate molecule, to transfer a different sugar, orto work with a different metal cofactor. In order to exert its function,a modulator commonly binds to a ligand binding domain.

[0333] A modulator which is capable of reducing the biological functionof the enzyme may also be known as an inhibitor. Preferably an inhibitorreduces or blocks the capacity of the enzyme to form new glycosidiclinkages. The inhibitor may mimic the binding of a substrate molecule,for example, it may be a substrate analogue. A substrate analogue may bedesigned by considering the interactions between the substrate moleculeand the enzyme (for example by using information derivable from a modelof the invention) and specifically altering one or more groups.

[0334] In a highly preferred embodiment, a modulator acts as aninhibitor of a glycosyltransferase and is capable of inhibiting N- orO-glycan biosynthesis.

[0335] The present invention also provides a method for modulating theactivity of a glycosyltransferase within a cell using a modulatoraccording to the present invention. It would be possible to monitor theexpression of N-glycans on the cell surface following such treatment bya number of methods known in the art (for example by detectingexpression with an N-and O-glycan specific antibody).

[0336] In another preferred embodiment, the modulator modulates thecatalytic mechanism of a glycosyltransferase.

[0337] A modulator may be an agonist, partial agonist, partial inverseagonist or antagonist of a glycosyltransferase.

[0338] The term “agonist” includes any ligand, which is capable ofbinding to a glycosyltransferse or ligand binding domain thereof, andwhich is capable of increasing a proportion of active enzyme, resultingin an increased biological response. The term includes partial agonistsand inverse agonists.

[0339] The term “partial agonist” includes an agonist that is unable toevoke the maximal response of a biological system, even at aconcentration sufficient to saturate a specific glycosyltransferase orligand binding domain thereof.

[0340] The term “partial inverse agonist” includes an inverse agonistthat evokes a submaximal response to a biological system, even at aconcentration sufficient to saturate the specific receptors. At highconcentrations, it will diminish the actions of a full inverse agonist.

[0341] The invention relates to a glycosyltransferase ligand bindingdomain antagonist, wherein said ligand binding domain is that defined bythe amino acid structural coordinates described herein. For example theligand may antagonise the inhibition of glycosyltransferase by aninhibitor.

[0342] The term “antagonist” includes any agent that reduces the actionof another agent, such as an agonist. The antagonist may act at the samesite as the agonist (competitive antagonism). The antagonistic actionmay result from a combination of the substance being antagonised(chemical antagonism) or the production of an opposite effect through adifferent molecule (functional antagonism or physiological antagonism)or as a consequence of competition for the binding site of anintermediate that links the enzyme to the effect observed (indirectantagonism).

[0343] The term “competitive antagonism” refers to the competitionbetween an agonist and an antagonist for a glycosyltransferase or ligandbinding domain thereof that occurs when the binding of agonist andantagonist becomes mutually exclusive. This may be because the agonistand antagonist compete for the same binding site or combine withadjacent but overlapping sites. A third possibility is that differentsites are involved but that they influence the glycosyltransferase orligand binding domain in such a way that agonist and antagonistmolecules cannot be bound at the same time. If the agonist andantagonist form only short lived combinations with a glycosyltransferaseor ligand binding domain thereof so that equilibrium between agonist,antagonist and glycosyltransferase and ligand binding domain thereof isreached during the presence of the agonist, the antagonism will besurmountable over a wide range of concentrations. In contrast, someantagonists, when in close enough proximity to their binding site, mayform a stable covalent bond with it and the antagonism becomesinsurmountable when no spare ligand binding domain remains.

[0344] As mentioned above, an identified ligand or compound may act as aligand model (for example, a template) for the development of othercompounds. A modulator may be a mimetic of a ligand or ligand bindingdomain. A mimetic of a ligand may compete with a natural ligand for aglycosyltransferase or ligand binding domain thereof, and antagonize aphysiological effect of the enzyme in an animal. A mimetic of a ligandmay be an organically synthesized compound. A mimetic of a ligandbinding domain, may be either a peptide or other biopharmaceutical (suchas an organically synthesized compound) that specifically binds to anatural substrate molecule for a glycosyltransferase and antagonize aphysiological effect of the enzyme in an animal.

[0345] Once a ligand has been optimally selected or designed,substitutions may then be made in some of its atoms or side groups inorder to improve or modify its binding properties. Generally, initialsubstitutions are conservative, i.e., the replacement group will haveapproximately the same size, shape, hydrophobicity and charge as theoriginal group. It should, of course, be understood that componentsknown in the art to alter conformation should be avoided. Suchsubstituted chemical compounds may then be analyzed for efficiency offit to a glycosyltransferase ligand binding domain by the same computermethods described above.

[0346] Preferably, positions for substitution are selected based on thepredicted binding orientation of a ligand to a glycosyltransferaseligand binding domain.

[0347] A technique suitable for preparing a modulator will depend on itschemical nature. For example, organic compounds may be prepared byorganic synthetic methods described in references such as March, 1994,Advanced Organic Chemistry: Reactions, Mechanisms, and Structure, NewYork, McGraw Hill. Peptides can be synthesized by solid phase techniques(Roberge J Y et al (1995) Science 269: 202-204) and automated synthesismay be achieved, for example, using the ABI 43 1 A Peptide Synthesizer(Perkin Elmer) in accordance with the instructions provided by themanufacturer. Once cleaved from the resin, the peptide may be purifiedby preparative high performance liquid chromatography (e.g., Creighton(1983) Proteins Structures and Molecular Principles, W H Freeman and Co,New York N.Y.). The composition of the synthetic peptides may beconfirmed by amino acid analysis or sequencing (e.g., the Edmandegradation procedure; Creighton, supra).

[0348] If a modulator is a nucleotide, or a polypeptide expressabletherefrom, it may be synthesized, in whole or in part, using chemicalmethods well known in the art (see Caruthers M H et al (1980) Nuc AcidsRes Symp Ser 215-23, Horn T et al (1980) Nuc Acids Res Symp Ser225-232), or it may be prepared using recombinant techniques well knownin the art.

[0349] Direct synthesis of a ligand or mimetics thereof can be performedusing various solid-phase techniques (Roberge J Y et al (1995) Science269: 202-204) and automated synthesis may be achieved, for example,using the ABI 43 1 A Peptide Synthesizer (Perkin Elmer) in accordancewith the instructions provided by the manufacturer. Additionally, theamino acid sequences obtainable from the ligand, or any part thereof,may be altered during direct synthesis and/or combined using chemicalmethods with a sequence from other subunits, or any part thereof, toproduce a variant ligand.

[0350] In an alternative embodiment of the invention, the codingsequence of a ligand or mimetics thereof may be synthesized, in whole orin part, using chemical methods well known in the art (see Caruthers M Het al (1980) Nuc Acids Res Symp Ser 215-23, Horn T et al (1980) NucAcids Res Symp Ser 225-232).

[0351] A wide variety of host cells can be employed for expression ofthe nucleotide sequences encoding a ligand of the present invention.These cells may be both prokaryotic and eukaryotic host cells. Suitablehost cells include bacteria such as E. coli, yeast, filamentous fungi,insect cells, mammalian cells, typically immortalized, e.g., mouse, CHO,human and monkey cell lines and derivatives thereof. Preferred hostcells are able to process the expression products to produce anappropriate mature polypeptide. Processing includes but is not limitedto glycosylation, ubiquitination, disulfide bond formation and generalpost-translational modification.

[0352] In an embodiment of the present invention, the ligand may be aderivative of, or a chemically modified ligand. The term “derivative” or“derivatised” as used herein includes the chemical modification of aligand.

[0353] A chemical modification of a ligand and/or a key amino acidresidue of a ligand binding domain of the present invention may eitherenhance or reduce hydrogen bonding interaction, charge interaction,hydrophobic interaction, Van Der Waals interaction or dipole interactionbetween the ligand and the key amino acid residue(s) of aglycosyltransferase ligand binding domain.

[0354] Preferably such modifications involve the addition ofsubstituents onto a test compound such that the substituents arepositioned to collide or to bind preferentially with one or more aminoacid residues that correspond to the key amino acid residues of aglycosyltransferase ligand binding domain. Typical modifications mayinclude, for example, the replacement of a hydrogen by a halo group, analkyl group, an acyl group or an amino group.

[0355] The invention also relates to classes of modulators of aglycosyltransferase based on the structure and shape of a substrate,defined in relation to the substrate molecule's spatial association witha glycosyltransferase structure of the invention or part thereof.Therefore, a modulator may comprise a substrate molecule having theshape or structure, preferably the structural coordinates, of asubstrate molecule in an active site or ligand binding domain of areaction catalyzed by a glycosyltransferase.

Modulators Based on the 3D Structure of a Nucleotide Sugar Donor

[0356] One class of modulators (i.e. inhibitors) of aglycosyltransferase, preferably GnT I, GnT V, and/or Core 2L GnT,comprise the structure of uracil, uridine, ribose, pyrophosphate, or UDPwith one or more (preferably all) of the structural coordinates ofuracil, uridine, ribose, pyrophosphate, or UDP of Tables 14, 15 or 16 asfollows:

[0357] Table 14 for Gnt1 Ground State

[0358] Table 15 for GnTV

[0359] Table 16 for core 2L

[0360] In an embodiment, the invention provides inhibitors of aglycosyltransferase, preferably GnT I, GnT V. and/or Core 2L GnT,comprising the structure of UDP-GlcNAc and having one or more(preferably all) of the structural coordinates of UDP-GlcNAc of Tables17, 18, or 19 as follows:

[0361] Table 17 for GnT1 transition state

[0362] Table 18 for GnTV,

[0363] Table 19 for core 2L

[0364] Another class of modulators defined by the invention arecompounds of the Formula I having the structural coordinates of uracilof Table 14, 15 or 16, preferably the first conformation in each Table:

[0365] wherein R₁ and R₂ are each independently hydrogen, alkyl,cycloalkyl, alkenyl, alkynyl, heterocyclic rings, aryl, alkoxy, aryloxy,hydroxyl, thiol, thioaryl, amino, halogen, carboxylic acid or esters orthioesters thereof, amines, sulfate, sulfonic or sulfinic acid or estersthereof, phosphate, pyrophophate, gallic acid, phosphonates, thioamide,and —OR₁₀ where R₁₀ is alkyl, cycloalkyl, alkenyl, alkynyl, orheterocyclic ring;

[0366] and salts and optically active and racemic forms of a compound ofthe formula I.

[0367] Yet another class of modulators defined by the invention arecompounds of the formula II having the structural coordinates of uridineof Table 14, 15, or 16, preferably, the first conformation in eachTable:

[0368] wherein R₁, R₂, R₃, R4, and R₅ are each independently hydrogen,alkyl, cycloalkyl, alkenyl, alkynyl, heterocyclic rings, aryl, alkoxy,aryloxy, hydroxyl, thiol, thioaryl, amino, halogen, carboxylic acid oresters or thioesters thereof, amines, sulfate, sulfonic or sulfinic acidor esters thereof, phosphate, pyrophosphate, gallic acid, phosphonates,thioamide, and —OR₁₀ where R₁₀ is alkyl, cycloalkyl, alkenyl, alkynyl,or heterocyclic ring,

[0369] and salts and optically active and racemic forms of a compound ofthe formula II.

[0370] Yet another class of modulators identified by the invention arecompounds of the formula III having the structural coordinates of UDP ofTables 14, 15, or 16, preferably the first conformation in each Table:

[0371] wherein R₁, R₂, R₃, R, R₅, and R₆ are each independentlyhydrogen, alkyl, cycloalklyl, alkenyl, alkynyl, heterocyclic rings,aryl, alkoxy, aryloxy, hydroxyl, thiol, thioaryl, amino, halogen,carboxylic acid or esters or thioesters thereof, amines, sulfate,sulfonic or sulfinic acid or esters thereof, phosphate, gallic acid,phosphonates, thioamide, and —OR₁₀ where R₁₀ is alkyl, cycloalkyl,alkenyl, alkynyl, or heterocyclic ring, R₆ may be a monosaccharide ordisaccharide, preferably a monosaccharide, including GlcNAc, glucose,and mannose, and salts and optically active and racemic forms of acompound of the formula III.

[0372] Yet another class of modulators are compounds of the formula IVhaving the structural coordinates of UDP-GlcNAc of Table 17, 18, or 19,preferably the first conformation in each Table:

[0373] wherein R₁, R₂, R₃, R₄, and R₅ are each independently hydrogen,alkyl, cycloalkyl, alkenyl, alkynyl, heterocyclic rings, aryl, alkoxy,aryloxy, hydroxyl, thiol, thioaryl, amino, halogen, carboxylic acid oresters or thioesters thereof, amines, sulfate, sulfonic or sulfinic acidor esters thereof, phosphate, gallic acid, phosphonates, thioamide, and—OR₁₀ where R₁₀ is alkyl, cycloalkyl, alkenyl, alkynyl, or heterocyclicring,

[0374] and salts and optically active and racemic forms of a compound ofthe formula IV.

[0375] One or more of R₁, R₂, R₃, R4, R₅, and/or R6, alone or together,which contain available functional groups as described herein, may besubstituted with for example one or more of the following: alkyl,alkoxy, hydroxyl, aryl, cycloalkyl, alkenyl, alkynyl, thiol, thioalkyl,thioaryl, amino, or halo. The term “one or more” used herein preferablyrefers to from 1 to 2 substituents.

[0376] Modulators (e.g. inhibitors) are also contemplated that have thestructure of an acceptor of a glycosyltransferase, and are characterizedby the structural coordinates of an acceptor for a glycosyltransferaseof Table 20. The acceptor may have the structure as shown in FIG. 19A or33. Functional groups in the acceptor structure may be substituted withfor example, alkyl, alkoxy, hydroxyl, aryl, cycloalkyl, alkenyl,alkynyl, thiol, thioalkyl, thioaryl, amino, or halo, or they may bemodified using techniques known in the art.

Modulators Derived From the Transition State Sugar Binding Cavity

[0377] A class of modulators defined by the invention are compoundscomprising the structural coordinates of GlcNAc in the transition stateof a reaction catalyzed by a glycosyltransferase, preferably Core 2GnT-L and GnT-I. The GlcNAc has a half chair or distorted chairconformation, a partial double bond between C1 and 05, and ahybridization Sp² at C1.

[0378] Yet another class of modulators defined by the invention arecompounds comprising a pyrophosphate group directly or indirectly linkedto GlcNAc having the structural coordinates of GlcNAc in the transitionstate of a reaction catalyzed by a glycosyltransferase, preferably Core2 GnT-L and GnT-I. The GlcNAc component has a half chair or distortedchair conformation, a partial double bond between Cl and 05, and ahybridization Sp2 at C1. The distance between the pyrophosphate groupand the GlcNAc is about 1.9 to 3.5 Å, preferably 2.2 to 3.0 Å.

[0379] The compounds may comprise analogues and derivatives of GlcNAc orthe pyrophosphate group. For example, reactive groups of the GlcNAc orpyrophosphate group may be modified or they may be substituted withalkyl, cycloalkyl, alkenyl, alkynyl, heterocyclic rings, aryl, alkoxy,aryloxy, hydroxyl, thiol, thioaryl, amino, halogen, carboxylic acid oresters or thioesters thereof (e.g. —CH₂OH), amines, sulfate, sulfonic orsulfinic acid or esters thereof, phosphate, gallic acid, phosphonates,thioamide, and —OR₁₂ where R₁₂ is alkyl, cycloalkyl, alkenyl, alkynyl,or a heterocyclic ring. The GlcNAc and pyrophosphate may be linked viaany molecules suitable for linking a sugar and phosphate group.

[0380] The present invention contemplates all optical isomers andracemic forms thereof of the compounds (modulators) of the inventiondescribed herein, and the formulas of the compounds shown herein areintended to encompass all possible optical isomers of the compounds sodepicted.

[0381] The present invention also contemplates salts and esters of thecompounds (modulators) of the invention described herein. In particular,the present invention includes pharmaceutically acceptable salts. Bypharmaceutically acceptable salts is meant those salts which aresuitable for use in contact with the tissues of humans and lower animalswithout undue toxicity, irritation, allergic response and the like, andare commensurate with a reasonable benefit/risk ratio. Pharmaceuticallyacceptable salts are well known in the art and are described forexample, in S. M. Berge, et al., J. Pharmaceutical Sciences, 1977,66:1-19.

Peptide Modulators Derived From the Loop Structure of aGlycosyltransferase

[0382] The invention provides peptides that are derived from the loopstructure of a glycosyltransferase. For example, peptides of theinvention include the amino acids EER, HVNT, or VSHG that bind to apyrophosphate group of a sugar nucleotide donor. Other proteinscontaining these binding domain sequences may be identified with aprotein homology search, for example by searching available databasessuch as GenBank or SwissProt and various search algorithms and/orprograms may be used including FASTA, BLAST (available as a part of theGCG sequence analysis package, University of Wisconsin, Madison, Wis.),or ENTREZ (National Center for Biotechnology Information, NationalLibrary of Medicine, National Institutes of Health, Bethesda, Md.).

[0383] In accordance with an embodiment of the invention, specificpeptides are contemplated that mediate the association of the loopstructure of a Core 2 transferase and a pyrophosphate group of a sugarnucleotide donor for the Core 2 transferase. In particular, a peptide ofthe following formula is provided which interferes with the associationof the loop structure of a Core 2 transferase and a pyrophosphate groupof a sugar nucleotide donor for the Core 2 transferase:

X-X¹X²-X³-X⁴

[0384] wherein X represents 0 to 70, preferably 0 to 50 amino acids,more preferably 2 to 20 amino acids, X¹ and X² independently representan amino acid with a charged polar group, preferably Glu, Asp, Asn, orGin, X³ represents a basic amino acid, preferably Arg, His, or Lys, andX⁴ represents 0 to 70, preferably 0 to 50 amino acids, more preferably 2to 20 amino acids. In specific embodiments, X¹ and X² are Glu, and X³ isArg.

[0385] In an embodiment of the present invention a peptide is providedwhere X represents X⁵—SHK where X⁵ represents 0 to 70, preferably 0 to50 amino acids, more preferably 2 to 20 amino acids, or X⁴ representsX⁶-NRKRYE where X⁶ represents 0 to 70, preferably 0 to 50 amino acids,more preferably 2 to 20 amino acids

[0386] Preferred peptides of the invention include SHKEERNRKRYE,SHKDERNRKRYE, SHKEDRNRNYE, SHKEENNRKRYE, SHKDDRNRKRYE, and SHKNERNRKRYE.

[0387] In accordance with another embodiment of the invention, specificpeptides are contemplated that mediate the association of the loopstructure of a GnT-I to V transferase and a pyrophosphate group of asugar nucleotide donor for the transferase. In particular, a peptide ofthe following formula is provided which interferes with the associationof the loop structure of a GnT-I to V transferase and a pyrophosphategroup of a sugar nucleotide donor for the transferase:

X⁷-X⁸-X⁹-X¹⁰-X¹¹-X¹²

[0388] wherein X⁷ represents 0 to 70, preferably 0 to 50 amino acids,more preferably 2 to 20 amino acids, X8 represents Val or His, X⁹represents Val or Ser, X¹⁰ represents Asn, or His, X¹¹ represents Thr orGly, and X¹² represents 0 to 70, preferably 0 to 50 amino acids, morepreferably 2 to 20 amino acids.

[0389] In an embodiment of the present invention a peptide is providedwhere X⁷ represents X¹³-FIGRP or X¹³-GRKG where X¹³ represents 0 to 70,preferably 0 to 50 amino acids, more preferably 2 to 20 amino acids orX¹² represents X¹⁴-DLN or X¹⁴—QFF, where X¹⁴ represents 0 to 70,preferably 0 to 50 amino acids, 20 amino acids.

[0390] Preferred peptides of the invention include FIGRPHVNTDLN, andGRKGVSHGQFF.

[0391] All of the peptides of the invention, as well as moleculessubstantially homologous, complementary or otherwise functionally orstructurally equivalent to these peptides may be used for purposes ofthe present invention. In addition to full-length peptides of theinvention, truncations of the peptides are contemplated in the presentinvention. Truncated peptides may comprise peptides of about 7 to 10amino acid residues

[0392] The truncated peptides may have an amino group (—NH2), ahydrophobic group (for example, carbobenzoxyl, dansyl, orT-butyloxycarbonyl), an acetyl group, a 9-fluorenylmethoxy-carbonyl(PMOC) group, or a macromolecule including but not limited tolipid-fatty acid conjugates, polyethylene glycol, or carbohydrates atthe amino terminal end. The truncated peptides may have a carboxylgroup, an amido group, a T-butyloxycarbonyl group, or a macromoleculeincluding but not limited to lipid-fatty acid conjugates, polyethyleneglycol, or carbohydrates at the carboxy terminal end.

[0393] The peptides of the invention may also include analogs of apeptide of the invention and/or truncations of a peptide, which mayinclude, but are not limited to a peptide of the invention containingone or more amino acid insertions, additions, or deletions, or both.Analogs of a peptide of the invention exhibit the activitycharacteristic of a peptide e.g. interference with the interaction of aloop structure of a glycosyltransferase and a pyrophosphate of a sugarnucleotide donor, and may further possess additional advantageousfeatures such as increased bioavailability, stability, or reduced hostimmune recognition. One or more amino acid insertions may be introducedinto a peptide of the invention. Amino acid insertions may consist of asingle amino acid residue or sequential amino acids.

[0394] One or more amino acids, preferably one to five amino acids, maybe added to the right or left termini of a peptide of the invention.Deletions may consist of the removal of one or more amino acids, ordiscrete portions from the peptide sequence. The deleted amino acids mayor may not be contiguous. The lower limit length of the resulting analogwith a deletion mutation is about 7 amino acids.

[0395] It is anticipated that if amino acids are inserted or deleted insequences outside an X¹-X²-X³ or X⁸-X ⁹-X¹⁰-X¹¹ sequence that theresulting analog of the peptide will exhibit the activity of a peptideof the invention.

[0396] The invention also includes a peptide conjugated with a selectedprotein, or a selectable marker (see below) to produce fusion proteins.

[0397] The peptides of the invention may be prepared using recombinantDNA methods. Accordingly, nucleic acid molecules which encode a peptideof the invention may be incorporated in a known manner into anappropriate expression vector which ensures good expression of thepeptide. Possible expression vectors include but are not limited tocosmids, plasmids, or modified viruses so long as the vector iscompatible with the host cell used. The expression vectors contain anucleic acid molecule encoding a peptide of the invention and thenecessary regulatory sequences for the transcription and translation ofthe inserted protein-sequence. Suitable regulatory sequences may beobtained from a variety of sources, including bacterial, fungal, viral,mammalian, or insect genes. (For example, see the regulatory sequencesdescribed in Goeddel, Gene Expression Technology: Methods in Enzymology185, Academic Press, San Diego, Calif. (1990). Selection of appropriateregulatory sequences is dependent on the host cell chosen, and may bereadily accomplished by one of ordinary skill in the art. Othersequences, such as an origin of replication, additional DNA restrictionsites, enhancers, and sequences conferring inducibility of transcriptionmay also be incorporated into the expression vector.

[0398] The recombinant expression vectors may also contain a selectablemarker gene which facilitates the selection of transformed ortransfected host cells. Suitable selectable marker genes are genesencoding proteins such as G418 and hygromycin which confer resistance tocertain drugs, β-galactosidase, chloramphenicol acetyltransferase,firefly luciferase, or an immunoglobulin or portion thereof such as theFc portion of an immunoglobulin preferably IgG. The selectable markersmay be introduced on a separate vector from the nucleic acid of interestencoding a peptide of the invention.

[0399] The recombinant expression vectors may also contain genes thatencode a fusion portion which provides increased expression of therecombinant peptide; increased solubility of the recombinant peptide;and/or aid in the purification of the recombinant peptide by acting as aligand in affinity purification. For example, a proteolytic cleavagesite may be inserted in the recombinant peptide to allow separation ofthe recombinant peptide from the fusion portion after purification ofthe fusion protein. Examples of fusion expression vectors include pGEX(Amrad Corp., Melbourne, Australia), pMAL (New England Biolabs, Beverly,Mass.) and pRIT5 (Pharmacia, Piscataway, N.J.) which fuse glutathioneS-transferase (GST), maltose E binding protein, or protein A,respectively, to the recombinant protein.

[0400] Recombinant expression vectors may be introduced into host cellsto produce a transformant host cell. Transformant host cells includeprokaryotic and eukaryotic cells which have been transformed ortransfected with a recombinant expression vector of the invention. Theterms “transformed with”, “transfected with”, “transformation” and“transfection” are intended to include the introduction of nucleic acid(e.g. a vector) into a cell by one of many techniques known in the art.For example, prokaryotic cells can be transformed with nucleic acid byelectroporation or calcium-chloride mediated transformation. Nucleicacid can be introduced into mammalian cells using conventionaltechniques such as calcium phosphate or calcium chlorideco-precipitation, DEAE-dextran-mediated transfection, lipofectin,electroporation or microinjection. Suitable methods for transforming andtransfecting host cells may be found in Sambrook et al. (MolecularCloning: A Laboratory Manual, 2nd Edition, Cold Spring Harbor Laboratorypress (1989)), and other laboratory textbooks.

[0401] Suitable host cells include a wide variety of prokaryotic andeukaryotic host cells. For example, the peptides of the invention may beexpressed in bacterial cells such as E. coli, insect cells (usingbaculovirus), yeast cells or mammalian cells. Other suitable host cellscan be found in Goeddel, Gene Expression Technology: Methods inEnzymology 185, Academic Press, San Diego, Calif. (1991).

[0402] The peptides of the invention may be synthesized by chemicalsynthesis using solid phase peptide synthesis. These methods employeither solid or solution phase synthesis methods (see for example, J. M.Stewart, and J. D. Young, Solid Phase Peptide Synthesis, ₂nd Ed., PierceChemical Co., Rockford Ill. (1984) and G. Barany and R B. Merrifield,The Peptides: Analysis Synthesis, Biology editors E. Gross and J.Meienhofer Vol. 2 Academic Press, New York, 1980, pp. 3-254 for solidphase synthesis techniques; and M Bodansky, Principles fo PeptideSynthesis, Springer-Verlag, Berlin 1984, and E. Gross and J. Meienhofer,Eds., The Peptides: Analysis, Synthesis, Biologu, suprs, Vol 1, forclassical solution synthesis).

[0403] N-terminal or C-terminal fusion proteins comprising a peptide ofthe invention conjugated with other molecules may be prepared by fusing,through recombinant techniques, the N-terminal or C-terminal of thepeptide, and the sequence of a selected protein or selectable markerwith a desired biological function. The resultant fusion proteinscontain the peptide fused to the selected protein or marker protein asdescribed herein. Examples of proteins which may be used to preparefusion proteins include immunoglobulins, glutathione-S-transferase(GST), hemagglutinin (HA), and truncated myc.

[0404] Cyclic derivatives of the peptides of the invention are also partof the present invention. Cyclization may allow the peptide to assume amore favorable conformation for association with a ligand bindingdomain. Cyclization may be achieved using techniques known in the art.For example, disulfide bonds may be formed between two appropriatelyspaced components having free sulfhydryl groups, or an amide bond may beformed between an amino group of one component and a carboxyl group ofanother component. Cyclization may also be achieved using anazobenzene-containing amino acid as described by Ulysse, L., et al., J.Am. Chem. Soc. 1995, 117, 8466-8467. The side chains of Tyr and Asn maybe linked to form cyclic peptides. The components that form the bondsmay be side chains of amino acids, non-amino acid components or acombination of the two. In aspects of the invention, cyclic peptides mayhave a beta-turn in the right position. Beta-turns may be introducedinto the peptides of the invention by adding the amino acids Pro-Gly atthe right position.

[0405] It may be desirable to produce a cyclic peptide that is moreflexible than the cyclic peptides containing peptide bond linkages asdescribed above. A more flexible peptide may be prepared by introducingcysteines at the right and left position of the peptide and forming adisulphide bridge between the two cysteines. The peptide is moreflexible as a result of the length of the disulfide linkage and thesmaller number of hydrogen bonds in the beta-sheet portion. The relativeflexibility of a cyclic peptide can be determined by molecular dynamicssimulations.

[0406] Peptide mimetics may be designed based on information obtained bysystematic replacement of L-amino acids by D-amino acids, replacement ofside chains with groups having different electronic properties, and bysystematic replacement of peptide bonds with amide bond replacements.Local conformational constraints can also be introduced to determineconformational requirements for activity of a candidate peptide mimetic.The mimetics may include isosteric amide bonds, or D-amino acids tostabilize or promote reverse turn conformations and to help stabilizethe molecule. Cyclic amino acid analogues may be used to constrain aminoacid residues to particular conformational states. The mimetics can alsoinclude mimics of inhibitor peptide secondary structures. Thesestructures can model the 3-dimensional orientation of amino acidresidues into the known secondary conformations of proteins. Peptoidsmay also be used which are oligomers of N-substituted amino acids andcan be used as motifs for the generation of chemically diverse librariesof novel molecules.

[0407] Combined with certain formulations, peptides can be effectiveintracellular agents. However, in order to increase the efficacy ofpeptides, a fusion peptide can be prepared comprising a second peptidewhich promotes “transcytosis”, e.g. uptake of the peptide by epithelialcells. To illustrate, a peptide of the invention can be provided as partof a fusion polypeptide with all or a fragment of the N-terminal domainof the HIV protein Tat, e.g. residues 1-72 of Tat or a smaller fragmentthereof which can promote transcytosis. In other embodiments, a peptideof the invention can be provided as a fusion polypeptide with all or aportion of an antennapedia protein. To further illustrate, a peptide ofthe invention can be provided as a chimeric peptide which includes aheterologous peptide sequence (“internalizing peptide”) which drives thetranslocation of an extracellular form of a peptide sequence across acell membrane in order to facilitate intracellular localization of thepeptide.

[0408] The peptides may be developed using a biological expressionsystem. The use of these systems allows the production of largelibraries of random peptide sequences and the screening of theselibraries for peptide sequences that bind to the loop structure.Libraries may be produced by cloning synthetic DNA that encodes randompeptide sequences into appropriate expression vectors. (see Christian etal 1992, J. Mol. Biol. 227:711; Devlin et al, 1990 Science 249:404;Cwirla et al 1990, Proc. Natl. Acad, Sci. USA, 87:6378). Libraries mayalso be constructed by concurrent synthesis of overlapping peptides (seeU.S. Pat. No. 4,708,871).

[0409] Peptides of the invention may be used to identify lead compoundsfor drug development. The structure of the peptides described herein canbe readily determined by a number of methods such as NMR and X-raycrystallography. A comparison of the structures of peptides similar insequence, but differing in the biological activities they elicit intarget molecules can provide information about the structure-activityrelationship of the target. Information obtained from the examination ofstructure-activity relationships can be used to design either modifiedpeptides, or other small molecules or lead compounds which can be testedfor predicted properties as related to the target molecule (i.e.glycosyltranaferases or ligand binding domain thereof). The activity ofthe lead compounds can be evaluated using, assays similar to thosedescribed herein.

[0410] Information about structure-activity relationships may also beobtained from co-crystallization studies. In these studies, a peptidewith a desired activity is crystallized in association with a targetmolecule, and the X-ray structure of the complex is determined. Thestructure can then be compared to the structure of the target moleculein its native state, and information from such a comparison may be usedto design compounds expected to possess desired activities.

[0411] The peptides of the invention may be used to prepare antibodies.Conventional methods can be used to prepare the antibodies.

[0412] The peptides and antibodies specific for the peptides of theinvention may be labelled using conventional methods with variousenzymes, fluorescent materials, luminescent materials and radioactivematerials. Suitable enzymes, fluorescent materials, luminescentmaterials, and radioactive material are well known to the skilledartisan. Antibodies and labeled antibodies specific for the peptides ofthe invention may be used to screen for proteins containing loopstructures or they may be used to modulate the activity of aglycosyltransferase.

[0413] Computer modelling techniques known in the art may also be usedto observe the interaction of a peptide of the invention, andtruncations and analogs thereof with a pyrophosphate of a sugarnucleotide donor (for example, Homology Insight 11 and Discoveryavailable from BioSym/Molecular Simulations, San Diego, Calif., U.S.A.).If computer modelling indicates a strong interaction, the peptide can besynthesized and tested for its ability to interfere with the binding ofthe molecules of a complex discussed herein.

[0414] The present invention also contemplates salts and esters of thepeptides of the invention. In particular, the present invention includespharmaceutically acceptable salts. By pharmaceutically acceptable saltsis meant those salts which are suitable for use in contact with thetissues of humans and lower animals without undue toxicity, irritation,allergic response and the like, and are commensurate with a reasonablebenefit/risk ratio. Pharmaceutically acceptable salts are well known inthe art and are described for example, in S. M. Berge, et al., J.Pharmaceutical Sciences, 1977, 66:1-19.

[0415] The peptides of the invention may be converted intopharmaceutical salts by reacting with inorganic acids such ashydrochloric acid, sulfuric acid, hydrobromic acid, phosphoric acid,etc., or organic acids such as formic acid, acetic acid, propionic acid,glycolic acid, lactic acid, pyruvic acid, oxalic acid, succinic acid,malic acid, tartaric acid, citric acid, benzoic acid, salicylic acid,benezenesulfonic acid, and toluenesulfonic acids.

Compositions and Methods of Treatment

[0416] A secondary, tertiary, or quantemary glycosyltransferasestructure or models of the invention and the modulators identified usingthe methods of the invention may be used to modulate the biologicalactivity of a glycosyltransferase in a cell, including modulating apathway in a cell regulated by the glycosyltransferase or modulating aglycosyltransferase with inappropriate activity in a cellular organism.

[0417] The modulators can be administered for prophylactic and/ortherapeutic treatments. In therapeutic applications, compositions areadministered to a patient already suffering from a condition, in anamount sufficient to cure or at least alleviate the symptoms of thedisease and its complications. In prophylactic applications, modulatorsare administered to a patient susceptible to or otherwise at risk of aparticular condition.

[0418] Cellular assays, as well as animal model assays in vivo, may beused to test the activity of a potential modulator of aglycosyltransferase as well as diagnose a disease associated withinappropriate glycosyltransferase activity. In vivo assays are alsouseful for testing the bioactivity of a potential modulator designed bythe methods of the invention.

[0419] The modulators (e.g. inhibitors) identified using the methods ofthe invention can be useful in the treatment and prophylaxis of tumorgrowth and metastasis of tumors. Anti-metastatic effects of inhibitorscan be demonstrated using a lung colonization assay. For example,melanoma cells treated with an inhibitor may be injected into mice andthe ability of the melanoma cells to colonize the lungs of the mice maybe examined by counting tumor nodules on the lungs after death.Suppression of tumor growth in mice by the inhibitor administered orallyor intravenously may be examined by measuring tumor volume.

[0420] An inhibitor identified using the invention can have particularapplication in the prevention of tumor recurrence after surgery i.e. asan adjuvant therapy.

[0421] An inhibitor can be especially useful in the treatment of variousforms of neoplasia such as leukemias, lymphomas, melanomas, adenomas,sarcomas, and carcinomas of solid tissues in patients. In particular,inhibitors can be used for treating malignant melanoma, pancreaticcancer, cervico-uterine cancer, ovarian cancer, cancer of the kidneysuch as metastatic renal cell carcinoma, stomach, lung, rectum, breast,bowel, gastric, liver, thyroid, head and neck cancers such asunresectable head and neck cancers, lymphangitis carcinamatosis, cancersof the cervix, breast, salivary gland, leg, tongue, lip, bile duct,pelvis, mediastinum, urethra, bronchogenic, bladder, esophagus andcolon, non-small cell lung cancer, and Kaposi's Sarcoma which is a formof cancer associated with HIV-infected patients with Acquired ImmuneDeficiency Syndrome (AIDS). The inhibitors may also be used for otheranti-proliferative conditions such as bacterial and viral infections, inparticular AIDS.

[0422] An inhibitor identified in accordance with the present inventioncan be used to treat immunocompromised subjects. For example, they canbe used in a subject infected with HIV, or other viruses or infectiousagents including bacteria, fungi, and parasites, in a subject undergoingbone marrow transplants, and in subjects with chemical or tumor-inducedimmune suppression.

[0423] Inhibitors may be used as hemorestorative agents and inparticular to stimulate bone marrow cell proliferation, in particularfollowing chemotherapy or radiotherapy. The myeloproliferative activityof an inhibitor of the invention may be determined by injecting theinhibitor into mice, sacrificing the mice, removing bone marrow cellsand measuring the ability of the inhibitor to stimulate bone marrowproliferation by directly counting bone marrow cells and by measuringclonogenic progenitor cells in methylcellulose assays. The inhibitorscan also be used as chemoprotectants and in particular to protectmucosal epithelium following chemotherapy.

[0424] An inhibitor identified in accordance with the invention also maybe used as an antiviral agent in particular on membrane envelopedviruses such as retroviruses, influenza viruses, cytomegaloviruses andherpes viruses. A small molecule inhibitor can also be used to treatbacterial, fungal, and parasitic infections. For example, a smallmolecule inhibitor can be used to prevent or treat infections caused bythe following: Neisseria species such as Neisseria meningitidis, and N.gonorrheae; Chlamydia species such as Chlamydia pneumoniae, Chlamydiapsittaci, Chlamydia trichomatis; Escherichia coli, Haemophilus speciessuch as Haemophilus influenza; Yersinia enterocolitica; Salmonellaspecies such as S. typhimurium; Shigella species such as Shigellaflexneri; Streptococcus species such as S. agalactiae and S. pneumoniae;Bacillus species such as Bacillus subtilis; Branhamella catarrhalis;Borrelia burgdorfer; Pseudomonas aeruginosa; Coxiella burnetti;Campylobacter species such as C.hyoilei; Helicobacter pylori; and,Klebsiella species such as Klebsiella pneumoniae.

[0425] An inhibitor can also be used in the treatment of inflammatorydiseases such as rheumatoid arthritis, asthma, inflammatory boweldisease, and atherosclerosis. In particular, an inhibitor of core 2L maybe used in the treatment of inflammatory diseases.

[0426] An inhibitor can also be used to augment the anti-cancer effectsof agents such as interleukin-2 and poly-IC, to augment natural killerand macrophage tumoricidal activity, induce cytokine synthesis andsecretion, enhance expression of LAK and HLA class I specific antigens;activate protein kinase C, stimulate bone marrow cell proliferationincluding hematopoietic progenitor cell proliferation, and increaseengraftment efficiency and colony-forming unit activity, to conferprotection against chemotherapy and radiation therapy (e.g.chemoprotective and radioprotective agents), and to accelerate recoveryof bone marrow cellularity particularly when used in combination withchemical agents commonly used in the treatment of human diseasesincluding cancer and acquired immune deficiency syndrome (AIDS). Forexample, an inhibitor can be used as a chemoprotectant in combinationwith anti-cancer agents including doxorubicin, 5-fluorouracil,cyclophosphamide, and methotrexate, and in combination with isoniazid orNSAID.

[0427] The present invention thus provides a method for treating theabove-mentioned conditions in a subject comprising administering to asubject an effective amount of a modulator identified using the methodsof the invention. The invention also contemplates a method forstimulating or inhibiting tumor growth or metastasis in a subjectcomprising administering to a subject an effective amount of a modulatoridentified using the methods of the invention. The invention furthercontemplates the use of a modulator to treat the above-mentionedconditions in a subject.

[0428] The invention still further relates to a pharmaceuticalcomposition which comprises a glycosyltransferase structure of theinvention or a ligand binding domain thereof (e.g. a loop structure, ahydrophobic pocket), or a modulator identified using the methods of theinvention in an amount effective to regulate one or more of theabove-mentioned conditions (e.g. tumor growth or metastasis) and apharmaceutically acceptable carrier, diluent or excipient. The inventioncontemplates the use of a modulator in the preparation of apharmaceutical composition.

[0429] The compositions of the invention are administered to subjects ina biologically compatible form suitable for pharmaceuticaladministration in vivo. By “biologically compatible form suitable foradministration in vivo” is meant a form of the protein to beadministered in which any toxic effects are outweighed by thetherapeutic effects of the protein. The terms “subject” or “individual”are intended to include mammals and includes humans, dogs, cats, mice,rats, and transgenic species thereof. Administration of atherapeutically active amount of the pharmaceutical compositions of thepresent invention is defined as an amount effective, at dosages and forperiods of time necessary to achieve the desired result. For example, atherapeutically active amount of a three dimensional glycosyltransferasestructure of the invention or modulators of the invention may varyaccording to factors such as the condition, age, sex, and weight of theindividual. Dosage regimes may be adjusted to provide the optimumtherapeutic response. For example, several divided doses may beadministered daily or the dose may be proportionally reduced asindicated by the exigencies of the therapeutic situation.

[0430] The active compound may be administered in a convenient mannersuch as by injection (subcutaneous, intravenous, etc.), oraladministration, inhalation, transdermal application, or intracerebraladministration.

[0431] A pharmaceutical composition of the invention can be administeredto a subject in an appropriate carrier or diluent, co-administered withenzyme inhibitors or in an appropriate carrier such as microporous orsolid beads or liposomes. The term “pharmaceutically acceptable carrier”as used herein is intended to include diluents such as saline andaqueous buffer solutions. Liposomes include water-in-oil-in-wateremulsions as well as conventional liposomes (Strejan et al., (1984) J.Neuroimmunol 7:27). The active compound may also be administeredparenterally or intraperitoneally. Dispersions can also be prepared inglycerol, liquid polyethylene glycols, and mixtures thereof and in oils.Under ordinary conditions of storage and use, these preparations maycontain a preservative to prevent the growth of microorganisms.Depending on the route of administration, the active compound may becoated to protect the compound from the action of enzymes, acids, andother natural conditions which may inactivate the compound.

[0432] Therapeutic administration of polypeptides may also beaccomplished using gene therapy. A nucleic acid including a promoteroperatively linked to a heterologous polypeptide may be used to producehigh-level expression of the polypeptide in cells transfected with thenucleic acid. DNA or isolated nucleic acids may be introduced into cellsof a subject by conventional nucleic acid delivery systems. Suitabledelivery systems include liposomes, naked DNA, and receptor-mediateddelivery systems, and viral vectors such as retroviruses, herpesviruses, and adenoviruses.

[0433] The therapeutic efficacy and safety of a modulator or compositionof the invention can be determined by standard pharmaceutical proceduresin cell cultures or animal models. Therapeutic efficacy and toxicity maybe determined by standard pharmaceutical procedures in cell cultures orwith experimental animals, such as by calculating the ED₅₀ (the dosetherapeutically effective in 50% of the population) or LD₅₀ (the doselethal to 50% of the population) statistics. The therapeutic index isthe dose ratio of therapeutic to toxic effects and it can be expressedas the ED₅₀/LD₅₀ ratio. Pharmaceutical compositions which exhibit largetherapeutic indices are preferred.

EXAMPLES

[0434] The following non-limiting examples illustrate the invention:

Example 1 Model and Computational Procedures

[0435] The structural model used in this investigation to analyze theGlcNAc transfer by an N-acetylglucosaminyltransferase enzymaticmechanism computationally consists of all the essential molecules ortheir fragments, assumed to be involved in the enzymatic mechanism (FIG.37). The reaction site model contains a complete sugar-donor molecule,UDP-GlcNAc, a hydroxyl group of the oligosaccharide-acceptor modeled bymethanol, a divalent metal cofactor modeled by Mg²⁺, as well as theessential parts of the catalytic acid (A) and catalytic base (B)represented by acetic acid and acetate molecules. Such a model of theactive site allows all the required electronic rearrangements occurringduring the enzymatic reaction such as the proton transfers between theactive site components and the substrates. This model consists of 86atoms and has an overall charge of minus one. In the construction ofthis model, the relative position of the different participants was animportant issue that could not be restricted by the usual means ofcrystallographic data since no structure of aN-acetylglucosaminyltransferase complexed with the entire UDP-GlcNAcsubstrate was available. As a consequence, the conformation of theUDP-GlcNAc used in the model is based on previous extensive calculationson sugar-phosphate and diphosphate models (23-25). The two catalyticamino acids present in the model were placed in an arrangement thatemulates their orientation in the active site of inverting glycosylhydrolases (16) where the two carboxylates are located 6.5 Å to 9.5 Åapart. In the model, the two amino acids are located about 5.0 Å awayfrom the anomeric carbon C1. The methanol oxygen atom Oa, representingthe reactive hydroxyl of the sugar-acceptor, was initially placed at 3.0Å from the anomeric carbon C1 and at 3.0 Å from the oxygen OB of theamino acid noted B on FIG. 37. Geometrical constraints applied to fixthe relative position of the different components are another importantelement to consider in building a physically meaningful model. Becausethe whole structure of the enzyme is not used in the model, theseconstraints are essential to prevent movement of residues to unrealisticpositions with respect to the substrates. The positions of the relevantoxygen atoms of both the catalytic base and catalytic acid have beenrestricted in the model.

[0436] In addition to the nucleophilic attack, the transfer of eitherone or two protons can be involved in the catalytic reaction ofGlcNAc-Ts. Consequently, three distances were used as reactioncoordinates in order to follow the mechanism (FIG. 37): the distancer_(HA-O1) between the proton HA of the catalytic acid and the glycosidicoxygen O1; the distance r_(Ha-OB) between the proton Ha of thesugar-acceptor and the oxygen OB of the catalytic base; and ther_(C1-Oa) distance between the anomeric carbon C1 and the oxygen Oa ofthe acceptor hydroxyl group. These geometrical parameters reflect theproton transfer process from the catalytic acid to the sugar-donor, theproton transfer process from the sugar-acceptor to the catalytic base,and the nucleophilic attack of the sugar-acceptor on the anomeric C1-O1linkage. The energy of the model calculated as a function of these threereaction-coordinates gives the Potential Energy Surface (PES). Eachcalculated point on the PES corresponds to the optimized structure andarrangement of the model for the given r_(HA-O1), r_(Ha-OB), andr_(C1-Oa) distances. These distances were varied by 0.2 Å incrementswithin the 0.9 Å to 2.1 Å range for r_(Ha-OB), 0.9 Å to 1.9 Å range forr_(HA-O1) and within the 3.0 Å to 1.3 Å range for r_(C1-Oa). During theoptimization, all geometrical parameters were optimized with exceptionof the location of two amino acids. As a result, each point on the PESrepresented by fixed values of the r_(HA-O1), r_(Ha-OB), and r_(C1-Oa)distances have all their geometrical variables adjusted to their moststable values. Since, the calculation of such maps requires an extremelylarge amount of CPU time, the calculation of the PESs was divided intotwo parts. The first PES corresponds to the energy calculated as afunction of the r_(Ha-OB) and r_(C1-Oa) distances whereas for the secondPES, the energy was computed as a function of the r_(HA-O1), andr_(C1-Oa), distances. The location of the local minima and transitionbarriers on the PESs is only approximate and for that reason a furtheroptimization of the stationary points with no constraints on ther_(Ha-O1), r_(Ha-OB), and r_(C1-Oa) distances is required. Thesestationary points represent structures of the intermediates andtransition states found on the different PESs and along the differentreaction pathways. However, in order to avoid any confusion, the sameacronyms TSi, and INTi respectively are used herein for the barrierslocated on PESs and for the stationary points that follow.

[0437] The ab initio calculations were carried out with the Jaguarprogram (26). The optimization of the geometry was performed at the SCFlevel with the 6-31G* (834 basis functions) basis set. Fulloptimizations were accomplished using the gradient optimization routinesof the program without any symmetry constraints. To better characterizethe individual reaction paths, the location and structure of the diversetransition states were calculated using three nearest points to theparticular barrier on the PES using the QST-guided search of the Jaguarsoftware (26). The geometry of all stationary points on PESs was thenfully optimized using the 6-3 1G* basis set. The effects of electroncorrelation on the potential energy surface were estimated using theB3LYP density functional method (27). Ultimately, selected geometrieswere used to estimate the effect of the basis set by calculating theirsingle point energy with the 6-31++G** basis set (1178 basic functions).

Results and Discussion

[0438] The only experimental data available to date on the mechanism ofN-acetylglucosaminyltransferase are kinetic studies on GlcNAc-T I andGlcNAc-T II (6, 22). They indicate an ordered sequential mechanism andthe prerequisite of a metal cofactor for the enzyme activity. A metalcofactor has been shown to be generally required by theseN-acetylglucosaminyltransferases, presumably to increase the leavingability of the pyrophosphate group. This metal ion binds to the enzymeprior to the donor nucleotide-sugar. Then, before any of the productsleaves the enzyme, a sugar-acceptor has to be bound in order to proceedto the transfer of the sugar. For some galactosyltransferases (28), themetal cofactor was found to be released from the enzyme in the form of acomplex with the nucleotide-diphosphate.

[0439] By analogy with the reaction mechanism of the inverting glycosylhydrolases (18-20), one can assume two different types of mechanism forthe inverting GlcNAc-Ts (FIG. 38). In the first type (Scheme A), only acarboxylate acting as a general base catalyst is involved in thecatalytic mechanism. Such a catalytic base assists the nucleophilicattack of the acceptor oxygen Oa on the anomeric carbon C1 of the donorto form a new glycosidic linkage C1-Oa. A pair of carboxylic acids isinvolved in the second type of catalytic mechanism (FIG. 38, Scheme B).This mechanism consists of an electrophilic attack of a carboxylic acidon the target oxygen O1 of the donor that cleaves the bond, followed bythe nucleophilic attack of the acceptor oxygen Oa on the anomeric carbonC1 of the donor. Here, one catalytic acid behaves as a general acidcatalyst protonating the glycosidic oxygen atom O1 while the secondcarboxylate acts as a general base catalyst deprotonating thenucleophilic oxygen Oa of the acceptor. Both types of catalytic reactiondescribed above may proceed via one or several transition states and, interms of course of events, both mechanisms can proceed either in aconcerted or stepwise manner. In the absence of experimental informationon the reaction pathway, calculation of the potential energy surfaces(PESs) describing these mechanisms would provide valuable insight on thekinetic importance of a particular pathway and on the structure andenergy of stationary points, intermediates and transition statesobserved on these PESs.

[0440] The HF/6-31G* calculated potential energy surfaces of thecatalytic reactions are represented in the form of two-dimensionalreaction-coordinate contour diagrams in FIGS. 1a-3 a. The distancesalong the x-axis determine the formation and scission of a newglycosidic linkage C1-Oa, and corresponding to the nucleophilic attackof the acceptor Oa on anomeric C1, while the distances along the y-axischaracterize the proton transfer processes. Different reaction pathwayscan generally be identified on these potential energy surfaces. Thereaction pathways parallel to the vertical and horizontal axes describeparticular steps in a stepwise mechanism while the reaction pathwaysfollowing the diagonal across the PES represent a concerted mechanism.The profile of the PESs depends on the relative acidity of the differentmolecules involved. The calculated two-dimensional PESs only represent asection of the potential energy hypersurface (PEHS) describing theentire complex reaction. Nevertheless, several conclusions can beformulated from the calculated two-dimensional PESs displayed on FIGS.1a-3 a and they will be discussed below. Optimized structures of thedifferent stationary points found along the reaction pathways, anddetermined at the DFT/B3LYP/6-31G* level, are given in FIGS. 1b-3 b.Analysis of the stationary point structures along the reaction pathwayscalculated at DFT/B3LYP/6-31G* level revealed features qualitativelysimilar to those found on the PESs calculated at HF/6-31G* level. Aspreviously observed (23-25), the inclusion of the electron correlationresults in slightly different magnitudes of bond lengths and theincrease of the basis set decreases the relative energy of minima. Forthat reason, the discussion will essentially be based on the structurescalculated at DFT/B3LYP/6-31G* level and their energy estimated atDFT/B3LYP/6-31++G**//DFT/B3LYP/6-31G*. More detailed structuralinformation on each stationary point is given for reference in Table 25while their relative energy (ΔE) determined at various levels is listedin Table 26. FIG. 34 shows a scheme of various possible reactionpathways observed for the transfer of GlcNAc catalyzed byN-acetylglucosaminyltransferases.

[0441] 3.1 Potential Energy Surfaces

[0442] PES as a function of the r_(Ha-OB) and r_(C1-Oa) distances. —Thefirst reaction mechanism studied (FIG. 38, Scheme A) characterizes thenucleophilic attack of the methanol (sugar-acceptor) on the anomericcarbon C1 of UDP-GlcNAc (sugar-donor) either followed or preceded by theproton transfer from the methanol (acceptor) to the catalytic base (B).As mentioned earlier, only one carboxylate (catalytic base noted B onFIG. 37, Scheme 2) is involved in this reaction mechanism but for thesake of energy comparison with other reaction pathways, the secondcatalytic acid (noted A on FIG. 37, Scheme 2) was kept in the model in aconstrained position. The PES corresponding to such reaction mechanismand calculated at HF/6-31G* level is given on FIG. 1a. Distances plottedalong both axes of the contour map describe horizontally thenucleophilic attack of the methanol oxygen Oa on the anomeric carbon C1of GlcNAc and vertically the proton (Ha) transfer from the hydroxylgroup of the methanol to the catalytic base (B). This PES shows twointermediates (INT1 and INT2) and four energy barriers (TS1-TS4) locatedin valleys along the borders of the contour map. An energy maximum, withno saddle point, is observed in the central region of the map. Thus, aconcerted mechanism appears to be impossible in this model and thereaction must proceed through a stepwise mechanism from the reactants(R) to the product complex (PC1) with the proton transfer and thenucleophilic attack as two distinct steps.

[0443] The stepwise mechanism observed on the contour map of FIG. 1a,offers two distinct pathways leading to the same product complex (PC1)but differing in the sequence of the individual steps. In the firstpathway (R→TS1→INT1→TS2→PC 1), the enzymatic reaction starts with thenucleophilic attack (along the horizontal axis) of the methanol oxygenOa on the anomeric carbon C1 of UDP-GlcNAc, followed by the proton (Ha)transfer (along the vertical axis) from the methanol to the catalyticbase (B). In the second pathway (R→TS3→INT2→TS4→PC1), the order of thesteps is reversed with the proton transfer occurring before thenucleophilic attack. Comparison of the energy barriers required toproceed along these two pathways (FIG. 34) reveals that the processstarting by the nucleophilic attack is less energy demanding. From FIG.1a and Table 26, both intermediates (INT1 and INT2) appear to have alsohigher relative energy compared to the reactants or the products. As aconsequence, the transition states are located in asymmetric positionsnext to the intermediates.

[0444] The energy of the proton transfer from methanol to the catalyticbase depends on the stage of the nucleophilic attack and reflects thedifferent acidity of both participants. As the nucleophilic attackproceeds, acid strength of the attacking methanol changes from about 15for methanol to an approximate value of −5 for the protonated glycosidicoxygen in INT1 (29). The changes in the calculated proton transferenergy are consistent with this variation of the pK_(a). When themethanol is in the starting position (r_(C1-Oa)=2.8 Å), not attackingthe anomeric carbon of UDP-GlcNAc, the proton transfer energy is 36.3kcal/mol, which is in reasonable agreement with the experimentalestimate of ΔH=44 kcal/mol for the HCOO⁻+C₂H₅OH→HCOOH+C₂H₅O⁻process inthe gas phase (29). The proton transfer energy then gradually decreasesas the methanol oxygen Oa attacks the anomeric carbon C1 to finally endup with an energy around −22.4 kcal/mol in the final stage of thenucleophilic attack (r_(C1-Oa)=1.5 Å). The examination of the PESindicates that along the different pathways, the points located at equalr_(C1-Oa)=2.0 Å but with distinct position of the proton Ha,r_(Ha-OB)=1.0 Å and 2.0 Å respectively, appear to have roughly the sameenergy. This suggests that at such an r_(C1-Oa) distance, the acidity ofthe methanol and the catalytic base are very similar. The hydroxyl groupof the methanol used in the model probably has higher acidity comparedto the hydroxyl group that would be present in the real oligosaccharidesubstrate. It can, therefore, be expected that a weaker acid ROH of thistype would increase the transition barrier and move TS1 and TS3 towardthe products. Similarly, an increase of the strength of the catalyticbase would move the TSs closer to INT2 or INT1.

[0445] Since the general reaction can be considered as a simplenucleophilic displacement at the anomeric carbon with inversion ofconfiguration, the reaction path must involve the deprotonation of theacceptor oxygen and a change of the absolute configuration at theanomeric carbon. These changes are clearly seen in the structure of thediscrete points along both reaction pathways (FIG. 1b). The analysis ofthese geometrical changes revealed that while the proton transfer onlymarginally influences the structure of the reactants, the nucleophilicattack results in a significant alteration of the UDP-GlcNAc structure.Along the reaction path: R→TS1 (13.4 kcal/mol)→INT1 (7.6)→TS2 (14.7)→PC1(−22.4), the C1-O1 bond length between the anomeric carbon C1 and theleaving group, UDP, gradually elongates from 1.519 Å to 3.260 Å as thedistance between the anomeric carbon and the attacking oxygen r_(C1-Oa)decreases. The transition state for the nucleophilic attack occurring asa first step in the reaction, TS1, undergoes significant geometricalchanges compared to the starting structure, R. As the C1-Oa reactioncoordinate gets close to 2.16 Å such as in TS1, the C1-O1 scissile bondincreases drastically by 1 Å going from 1.519 Å to 2.535 Å and the C1-O5bond shortens from 1.371 Å to 1.290 Å. In INT1, the C1-Oa and C1-O1bonds have value of 1.532 Å and 2.829 Å, respectively. During the secondstep of the reaction, the proton Ha of TS2 is positioned closer to theoxygen Oa with r_(Ha-Oa)=1.361 Å. The C1-O1 distance slightly stretchesto 3.014 Å whereas the C1-Oa bond shortens to 1.499 Å but in overall,only small changes were found between the relevant bonds of TS2 andINT1.

[0446] The geometry of the starting active site model (R) ischaracterized by the values of 1.519 Å and 1.371 Å for, respectively,the C1-O1 and C1-O5 bond lengths. The pyranoid ring of the GlcNAc isinitially in the ⁴C₁ chair conformation characterized by thering-puckering parameters φ=246.2, θ=14.1 and Q=0.54. Along the reactioncoordinate, the conformation of the pyranoid ring continuously changesfrom the ⁴C₁ chair through the ⁴H₃ half-chair and the ⁴E envelopeconformations where the proton H1 is at a quasi-planar position and backto the ⁴C₁ chair conformation. During this process, the HI atom movesfrom the equatorial position through the position in the plane definedby C2-C1-O5 atoms to the axial position. Interestingly, no boatconformations of the transferred sugar, as earlier described forβ-1,4-xylanases (30) or suggested for chitinases (31), were found on thePES. These modifications in the six-membered ring conformation of GlcNAcare accompanied by changes in the orientation of the leaving andattacking groups with respect to the six-membered ring. As the ringshape shifts to the envelope conformation, the atoms attached to theanomeric carbon become coplanar with the sp² character at the reactioncenter, C1. The delocalization of the ring oxygen lone-pair electronsinto the empty p orbital at the C1 atom stabilizes the oxocarbeniumion-like character of GlcNAc. The formation of such an oxocarbenium ionrequires an alteration of the GlcNAc ring conformation, from chair tohalf-chair or envelope, to accommodate the partial double-bondcharacter. A consequence of the charge delocalization is the shorteningof the C1-O5 bond length from its equilibrium value of 1.371 Å observedin R. This change is more pronounced in TS1 with r_(C1-Oa=)2.158 Å andwhere the C1-O5 bond length, r_(C1-O5)=1.290 Å, developed a partialdouble bond character. The orientation of both the leaving and theattacking groups, is also influenced by the tendency to optimizeinteractions between the C1 carbon p orbital and the lone pairs of theconnecting oxygen atoms of these groups. The most efficient interactionsclearly occur when these oxygen atoms are located in the direction ofthis p orbital oriented perpendicularly to the O5-C1-C2 plane. Astronger nucleophilic character of the methanolate should result in alarger stabilization of such oxocarbenium species. Indeed, it appearsthat in the case of methanol, the O1 and Oa atoms adopt aquasi-orthogonal orientation regarding the O5-C1-C2 plane with the5-C1-O1/Oa bond angles close to 90° at r_(C1-Oa)=2.158 Å, whereas in thecase of methanolate (the alternative pathway described on the map), thissituation occurs earlier at larger C1-Oa distance (r_(C1-Oa)=2.426 Å).

[0447] For the alternative reaction pathway described on the map, R→TS3(36.3)→INT2 (30.4)→TS4 (32.2)→PC1 (−22.4), the conversion of thereactants into the intermediate INT2 during the proton transfer occursthrough the transition state TS3 at r_(Ha-Oa)=1.638 Å. The geometry ofGlcNAc does not exhibit any important change along this reaction step.The C1-O1 bond is a good illustration of this behavior since this bondremains almost unchanged with lengths of 1.519, 1.524 and 1.529 Å inrespectively the R, TS3 and INT2 stationary points.

[0448] As in the first pathway, the main geometrical changes areconnected with the nucleophilic attack occurring along the horizontalaxis of the contour map. Several interesting differences between the TS1and TS4 structures can be noticed. In TS4, the distance C1-Oa of 2.426 Åis longer compared to the 2.158Å found for TS1. On the contrary, thelength of the C1-O1 scissile bond is considerably shorter in TS4, 1.863A versus 2.535 Å in TS1. Using these distances as a criterion todescribe the extent of the transfer reaction, one can assume TS4 is anearlier transition state because its geometry is closer to thereactants, in contrast to TS I that might be characterized as a latetransition state since the structure is nearer to that of the products.Both TS1 and TS4 structures have a significant Sp² character at the C1atom.

[0449] A comparison of the orientations of the N-acetyl group located atC2 shows that for all points on the PES, the acetamido group remains inthe most stable conformation called Z-trans (32). This indicates thatthe N-acetyl group does not participate in the catalytic mechanismthrough the so-called substrate assisted catalysis by stabilizing thedeveloping oxocarbenium character on C1 as proposed earlier for someretaining hydrolases (33). This is not surprising given the differencein stereochemical outcome. For some early points along theR→TS1→INT→TS2→PC1 reaction pathway, the N-acetyl group is brought closerto the leaving UDP group. However, the weak (N)—H . . . O1 hydrogen bondformed disappears as the C1-O1 distance increases.

[0450] PESs as a function of the r_(HA-O1), and r_(C1-Oa) distances.—The mechanism considered here describes the proton transfer from thecatalytic acid (A) to the glycosidic oxygen O1 and the nucleophilicattack of the acceptor oxygen Oa on the anomeric carbon C1 (FIG. 38,Scheme B). Results on the mechanism earlier described showed that thenucleophilic attack and the proton transfer from the acceptor to thecatalytic base (B) proceed in distinct steps. The question then waswhether or not this behavior also remained for pathways where the HAproton of a second catalytic acid (A) is attacking the glycosidicoxygen. Preliminary calculations of the PES as a function of ther_(HA-O1) and r_(C1-Oa) distances indicated a conservation of thesefeatures. However, the optimization led to structures with the Ha protonlocated either at the acceptor oxygen atom (Oa) or at the catalytic baseoxygen (OB) depending on the starting position. For that reason, twodifferent PESs were calculated in order to describe the presentmechanism. In the first PES (FIG. 2a), the Ha is initially located atthe acceptor oxygen Oa while in the second PES (FIG. 3a), the proton Hais positioned at the catalytic base oxygen OB. The analyses of theresults support the previous findings and they reveal that on bothpotential energy surfaces, the Ha proton always remains in its samestarting location. Some assumptions are implicitly included in these twomodels used to describe the reaction mechanisms. For the first PES (Halocated at the acceptor), the proton transfer from the acceptor to thecatalytic base is the final step completing the reaction. However, inthe second PES (Ha located at the catalytic base), the proton transferfrom the acceptor to the base (B) precedes the nucleophilic attack andthe proton transfer from catalytic acid (A) to the glycosidic oxygen O1.

[0451] Both PESs corresponding to the type of mechanism described onScheme 3-B and calculated at the HF/6-31 G* level, are given on FIGS. 2aand 3 a. The distances r_(C1-Oa) and r_(Ha-O1) represented along bothaxes of the contour map characterize horizontally the nucleophilicattack of the methanol oxygen Oa on the anomeric carbon C1 of GlcNAc andvertically, the proton (HA) transfer from the catalytic acid (A) to theglycosidic oxygen O1. Though the proton transfer processes representedon the vertical axes of FIG. 1 and FIGS. 2-3 refer to a transfer betweendifferent molecules, all maps exhibit similar features. They allindicate that a concerted mechanism is impossible in this model. As aconsequence, the reaction must proceed by a stepwise mechanism thoughdifferent reaction channels with the proton transfer and thenucleophilic attack occurring as two distinct steps. In all maps, thetransition states are similarly located in asymmetric positions near theintermediates.

[0452] Two different pathways are observed on each of the PESs, namelyINT2→TS4→PC1→TS5→PC2 and INT2→TS6→INT3→TS7→PC2 on FIG. 2 andR→TS1→INT1→TS8→INT5 and R→TS9 INT4→TS10→INT5 on FIG. 3. Threeintermediates and four transition states are encountered in valleysalong the borders of each contour map. It should be pointed out thatsome points of these PESs, corresponding to the nucleophilic attack withthe HA proton located at the catalytic acid, coincide with points shownon FIG. 1. This was possible because the second catalytic acid (A) waskept in the model in a constrained position though it is not involved inthe mechanism illustrated on FIG. 1. In this way, a consistentcomparison between the energies required by the diverse reactionpathways was achieved.

[0453] The calculated PESs show that the HA proton must pass through arelatively large energetic barrier during its transfer from thecatalytic acid (A) to the glycosidic oxygen O1. In general, this step isthe most energy demanding among all the steps occurring along aparticular reaction pathway. When this process is the starting step of areaction mechanism, the energy barrier calculated at the 6-31 G* levelis particularly high. For example, in the pathway R→TS9 (26.2kcal/mol)→INT4 (25.8)→TS10 (37.7)→INT5 (17.3) (FIG. 3a), the barrier forproton transfer from the catalytic acid to the glycosidic oxygen(R→INT4) approaches 37.6 kcal/mol. A similar magnitude for the energybarrier between R→INT2 (36.3 kcal/mol) was observed in the mechanismearlier described and corresponding to the Ha proton transfer (FIG. 1).This suggests that in the present mechanism, the probability ofprotonation of the glycosidic oxygen might be too low to be kineticallyproductive. As on FIG. 1, the more favorable pathways found on FIGS. 2and 3 are those starting with the nucleophilic attack.

[0454] The difference between the nucleophilic character of methanol andmethanolate oxygen atoms is clearly reflected in the location of thetransition barriers on PESs given in FIGS. 2a and 3 a. When thenucleophile is methanolate (FIG. 2a), the reaction barriers for thenucleophilic attack are closer to the starting reactants (INT2),whereas, in the case of nucleophilic attack by methanol (FIG. 3a), theTSs are closer to the products. Barriers for the proton (HA) transferfrom the catalytic acid (A) to the glycosidic oxygen O1 are locatedasymmetrically on the bottom part of the maps, closer to the finalintermediates, and are therefore exhibiting a character of latetransition states. The location of these energy barriers results fromthe fact that the glycosidic oxygen O1 in UDP-GlcNAc might have a pKavalue (34) of approximately −10 and that the pyrophosphate group is avery strong acid. The activation energy of the reverse reaction insolution (the proton transfer from O1 to the catalytic acid) is anexothermic process assumed to be a diffused-controlled reaction with anactivation barrier of about 5 kcal/mol (35), which is in reasonableagreement with the energy barriers of about 6 kcal/mol calculated onthese maps, with however, an exception for the proton transfer betweenINT4→TS9.

[0455] As expected, the analysis of the geometrical changes observedalong the reaction pathways and shown on FIGS. 2b and 3 b reveals thatthe nucleophilic attack alters the structure in a similar fashion to themechanism described on FIG. 1. However, the proton transfer from thecatalytic acid to O1 is more significantly influencing the structure ofUDP-GlcNAc than was in FIG. 1, the proton transfer from the acceptor tothe catalytic base. The modifications in the structure of UDP-GlcNAccaused by the proton transfer can be illustrated by the bond distancer_(C1-O1) between the anomeric carbon C1 and the oxygen O1 thatgradually elongates as the HA proton approaches the O1 atom. Such aprocess is observed on FIG. 3a during the R→INT4 step, where the valueof the C1-O1 bond length changes from the equilibrium position of 1.519Å through 1.950 Å in TS9 to 3.733 Å in INT 4. In the INT2→INT3 stepdescribed in FIG. 2a, the elongation of the glycosidic bond gets morepronounced with the C1-O1 distance increasing from 1.529 Å to 2.663 Å.The reverse trend is however observed for the C1-05 bond that isshortening from 1.371 Å to 1.259 Å along R→INT4 and from 1.381 Å to1.253 Å along INT2→INT3. The changes in the bond lengths observed duringthis proton transfer process are accompanied by an alteration of thesix-membered ring conformation. The conformation of the pyranoid ringcontinuously changes from the ⁴C₁ chair to the ⁴H₃ half-chair and backto the ⁴C₁ conformation. During this process, the HI atom moves from theequatorial position through the position in the plane defined byC2-C1-O5 atoms to reach ultimately the axial position. These resultsshow that the structure around the reaction center is very sensitive tothe nucleophilic attack and the proton transfer to the glycosidicoxygen. Moreover, they suggest that geometric changes caused by thesetwo processes are comparable, both leading to the cleavage of the C1-O1bond and the alteration of the GlcNAc ring conformation leading toinversion of the anomeric configuration of the transferred sugar. Theenergetic requirements for the two processes are very different and theyindicate that the nucleophilic attack is the less energy-demandingoperation.

[0456] Using information coming from the three calculated PESs, variouspossible reaction pathways for the transfer of GlcNAc catalyzed byN-acetylglucosaminyltransferases could be established. They areschematized in FIG. 34. Among them, four distinct stepwise reactionpathways exist to describe the transfer of GlcNAc using mechanismsinvolving jointly a catalytic acid and a catalytic base. Two pathways,R→TS3 (36.3)→IN12 (30.4) →TS4 (32.2)→PC1 (−22.4)→TS5 (−0.2)→PC2 (−3) andR→TS3 (36.3)→INT2 (30.4)→TS6 (59.8)→INT3 (54.4)→TS7 (54.7)→PC2 (−3),start with the proton transfer from the acceptor to the catalytic base,R→TS3→INT2, and as such, have their first step (noted in bold) identicalto the mechanism previously discussed and involving only the catalyticbase. In two other pathways, R→TS1 (13.4)→INT1 (7.6)→TS8 (26.4)→INT5(17.3)→TS11 (34.4)→PC2 (−3) and R→TS9 (37.6)→INT4 (25.8)→TS10(37.7)→INT5 (17.3)→TS11 (34.4)→PC2 (−3), the final step of the reaction,INT5→TS11→PC2, is the proton transfer from the acceptor to the catalyticbase. In the first of these two pathways, the proton transfer to O1occurs as the second step after the nucleophilic attack and it proceedsfrom INT1 to the intermediate INT5 via TS8. Both TS8 and INT5 structureshave the GlcNAc ring in a ⁴H₃ conformation and the C1-O5 bond lengtharound 1.33 Å. The C1-O1 bond length differs though for these structureswith 2.843 Å versus 3.467 Å for TS8 and INT5, respectively. In thesecond pathway, the proton transfer happens as the first step, from R toINT4 via TS9, and it is energetically less favorable. In this case, theC1-O1 and C1-O5 bonds of TS9 are 1.950 Å and 1.286 Å, respectively. Forall points on the PESs, the acetamido group remains in the most stableconformation called Z-trans (32).

[0457] Several changes described above resemble those assumed inreactions catalyzed by glycosyl hydrolases. The calculated potentialenergy surface for a general acid catalyzed reaction of lysozyme (35)has suggested for the transition state [RC1-O1(H+)−R], C1-O1 bondlengths in the range of 2.5-2.6 Å. It was assumed that the larger valuescalculated for the C1-O1 bond lengths of UDP-GlcNAc reflect the betterleaving character of the UDP group compared to sugar aglycons. Thecomparison of the six-membered ring conformational rearrangementscalculated in the present study with those observed in reactionscatalyzed by glycosidases is of particular interest. Enforced by eitherthe protonation of the glycosidic oxygen or the nucleophilic attack onthe anomeric carbon, the changes observed in the GlcNAc ringconformation of UDP-GlcNAc resemble to some extent those calculated for2-oxanol (36). This molecule was used as a hexopyranose model in theinvestigation of transition state structures during the glycosidehydrolysis mechanism. Some major features, however, distinguishglycosidases from glycosyltransferases. For example, it is clear fromthe analysis of all the points located on the PESs that the GlcNAc ringdoes not adopt any of the boat conformations sometimes described forglycosidase mechanism (30, 31). Most likely, the restraints associatedwith the nucleophilic attack of the acceptor and with the inversion ofconfiguration at the C1 atom prevent any large ring conformationalchanges along the reaction pathways, which is in agreement with theassumption of the least motion effect (37). Complexes of glycosidaseswith a substrate or a product, in which a sugar ring is substantiallydeformed. have been experimentally observed (30, 31, 38). Ringdistortion induced by these enzymes in ground states has been assumed tobe crucial for their reaction mechanism. On the other side, circulardichroism studies in solution of N-acetylglucosaminyltransferase V andits complex with UDP-GlcNAc (39) suggested that the UDP part alone ofUDP-GlcNAc is tightly bound to the enzyme while the GlcNAc residue issimply weakly interacting with the enzyme. These findings are supportedby X-ray structural data available on complexes of glycosyltransferaseswith UDP-sugars (8, 11, 12) showing only the location of the UDP part inthe binding pocket. The position of the transferred sugar moiety couldnever directly be determined from experiments, which suggests that inthe ground state, the GlcNAc residue, initially observed in the ⁴C₁conformation, is only loosely bound to the enzyme.

[0458] The inclusion of the electron correlation by means of theDFT/B3LYP method at the 6-31G* level usually reduces the relative energyof the stationary points determined on PESs compared to HF calculations(Table 26). The largest shifts are usually found for the structuresalong the proton transfer process, what indicates the importance of theuse of electron correlation to describe systems with hydrogen bonds. Therelative energy of the stationary points at the best theoryDFT/B3LYP/6-31++G**//DFT/B3LYP/6-31G* is further decreased usually byabout 3 kcal/mol and in few cases as much as 8 kcal/mol compared toDFT/B3LYP/6-31G*//DFT/B3LYP/6-31G*. The inclusion of electroncorrelation also affects the geometry of the molecules by increasing thebond lengths by approximately 0.3 Å (Table 5) as has earlier beenobserved for similar compounds (23-25). Reaction pathways.

[0459] The calculated PESs show altogether the presence of fiveintermediates (INT1-INT5) and 11 energy barriers indicating thus theexistence of 11 transition states (TS1-TS11). Considering the structuresof the stationary points described on FIGS. 1b-3 b and Table 25 as wellas the relative energetic data listed in Table 26 and schematicallyshown in FIG. 34, a number of results on the mechanism of invertingN-acetylglucosaminyltransferases become immediately apparent:

[0460] A maximum of energy is observed in the central region of all thecalculated PESs indicating that a concerted mechanism is impossible inthis model of GlcNAc transfer reaction. Therefore, in order to move fromreactants (R) to the product complex, the reaction has to proceedthrough a stepwise mechanism. To avoid confusion, it is emphasized thatthis concerns only the r_(C1-Oa), r_(Ha-OB), and r_(HA-O1) reactioncoordinates used to define the reaction mechanism. The C1-O1 bond hasnot been considered as a reaction coordinate since it is assumed herethat changes in this bond length are a consequence of the nucleophilicattack or the proton transfer. The results clearly show that the C1-O1distance varies in a continuous manner with the r_(C1-Oa) and r_(HA-O1)distances as a result of the nucleophilic attack at C1 or the protontransfer to O1. Whether the prolongation of the C1-O1 bond and thenucleophilic attack at C1 and proton transfer to O1 proceed in concertedmanner remains to be explored.

[0461] There exist a number of transition states and intermediatesconnected by several pathways associated with proton transfer betweenthe enzyme and the substrates and the nucleophilic attack of theacceptor. From the six possible pathways described here, only one [R→TS3(36.3)→INT2 (30.4)→TS6 (59.8)→INT3 (54.4) (54.7)→PC2 (−3)] appears veryunlikely. In this pathway, the catalytic reaction begins with twoconsecutive energetically unfavorable proton transfers.

[0462] The overall activation energy of 38 kcal/mol calculated for thepreferred pathway of the mechanism requiring the participation of a pairof carboxylic acids [R→TS9 (37.6)→INT4 (25.8)→TS10 (37.7)→INT5 (17.3)→TS11 (34.4)→PC2 (−3)] is relatively high. This mechanism involves theproton transfer from a catalytic acid to the glycosidic oxygen. However,the energy results shown on FIG. 34, apparently suggest that for someenzymes, the involvement of this catalytic acid in the reactionmechanism might not be essential for the enzymatic catalysis. Theseconclusions are supported by experimental findings reported for theinverting mechanism of human fucosyltransferase V, where only onecarboxylate residue functions as a general base catalyst. It has beenshown (40, 41) that a single proton is “in flight” at the ratedetermining transition state. The secondary deuterium kinetic isotopeeffect for this reaction is consistent with a large degree of S_(N)lcharacter at the transition state and therefore a largely dissociativemechanism.

[0463] The GlcNAc transfer mechanism assuming the enrolment of only acatalytic base [R→TS1 (13.4) INT1 (7.6)→TS2 (14.7)→PC 1 (−22.4)] appearsto be the less energy-demanding pathway represented on FIG. 34. Theoverall activation energy calculated at the DFT/B3LYP/6-31++G**//DFT/B3LYP/6-31G* level is approximately 15 kcal/mol. The alternativepathway with the proton transfer to the catalytic base occurring asfirst step [R→TS3 (36.3)→INT4 (25.8)→TS4 (32.2)→PC1 (−22.4)] requiresconsiderably higher overall activation energy 36 kcal/mol).

[0464] The comparison of the calculated reaction barriers withexperimental data would be very instructive but, unfortunately, valuesof the rate constant k_(cat) determined for the various GTs are notavailable in the literature. Only k_(cat) values for blood group A and Bglycosyltransferases(42) and for FucT V (40) have been reported. Thesek_(cat) values are in the range between 50 s⁻¹ and 0.1 s⁻¹. Using thephenomenological definition associating k_(cat) with the activation freeenergy, ΔG^(act)=−RTln(hk_(cat)/k_(B)T), activation barriers between 15kcal/mol and 19 kcal/mol have been determined. These estimates are inreasonable agreement with the overall activation energy of about 15kcal/mol calculated for the GlcNAc transfer mechanism via the [R→TS1(13.4)→INT1 (7.6)→TS2 (14.7)→PC1 (−22.4)] pathway. This further supportsthe assumption that inverting N-acetylglucosaminyltransferases wouldprefer a general base catalyzed mechanism represented by such a pathway.However, without any additional experiment and because this agreementcould be only fortuitous, it would be premature to completely excludethe possibility for the reaction to proceed via another pathway.Especially when similar activation barriers were calculated for severalreaction pathways indicating that subtle changes in the microenvironmentof the active site could change the overall reaction barrier of any ofthe pathways.

[0465] Transition state structures associated with the differentreaction pathways exhibit significant variations in their C1-Oa andC1-O1 bond lengths (Table 25). Using these distances as criteria, themultiple transition states could be clustered into three groupspresenting common structural features. The difference in C1-Oa and C1-O1bonds of the TSs associated with different stages of the reaction anddistinct pathways can be as large as 1.2 and 1.5 Å respectively.Superposition of the TSs belonging to each group is represented on FIG.35. The first group (FIG. 35-A) is characterized by structures, such asTS2, TS5, TS8 and TS11, having short C1-Oa bonds within the range of1.4-1.6 Å and long C1-O1 distances between 2.8 and 3.2 Å. The geometryof these stationary points is close to the structure of the finalproducts, PC1 or PC2, where the C1-Oa bond created from the nucleophilicattack of the acceptor on C1 almost reached its final length of 1.42 Åand the UDP group is leaving the reaction site. These structures cantherefore be described as “late transition states”. The second group(FIGS. 35-B) is represented by structures, such as TS3, TS4, TS9 and TS10 with long C1-Oa bonds located within the range of 2.4-2.7 Å an C1-O1distances comprised between 1.5 and 2.1 Å. The geometries of thesestationary points have not been yet altered by the reaction and thus,are very comparable to the initial reactants. These structures can betermed as “early transition states”. The third group (FIGS. 35-C)corresponds to intermediate structures such as TS1, TS6 and TS7 whereboth C1-Oa and C1-O1 are elongated compared to their initial values butwhere the structures did not reach yet the final arrangement observed inthe products, PC1 and PC2. Compared to the ⁴C₁ chair conformation in thereactants, the shape of the GlcNAc ring in most of the transition stateschanges to half-chair. These variations in C1-Oa and C1-O1 bond lengthsand in the ring shape of the GlcNAc residue clearly demonstrate that thedesign of a transition state analog inhibitor is dependent on the actualmechanism of a particular enzyme.

[0466] Though the active site model consists of all the molecules thatmay directly be involved in the mechanism, it does only represent amodel of the real active site and as such it has its internallimitations and several factors can influence the calculated relativeenergies. The actual arrangement of the relevant molecules as well astheir conformation in the real active site might differ from the modelconsidered but it can also vary from enzyme to enzyme. The real locationof the catalytic acids in a particular enzyme may be different comparedto the model. This may result, for example, in a smaller r_(Oa-OB)distance between the catalytic base and the hydroxyl group of the oxygenof the acceptor. As a consequence, the reaction barrier for the protontransfer from the acceptor to the catalytic base might be lower.(43)Reaction barriers for proton transfer and nucleophilic attack processesmay also be drastically influenced by the presence in the vicinity (upto 6 Å) of the reaction center of ionized amino acid residues despitethe fact that they might not participate in the reaction.(44) Theinfluence of the catalytic metal on the conformation of the substratesis also a parameter to consider. An earlier study (25) showed that therelative stability of sugar-pyrophosphate conformations is sensitive tothe occupancy of the metal coordination shell by interactions withsurrounding elements present in the enzyme active site. This can beobserved for instance, in the crystal structure of anucleotide-complexed form of nucleotide-diphospho-sugar transferaseSpsA, (11) where the coordination of the metal present in the activesite, Mn²⁺, involves a neighboring aspartate residue.

[0467] Albeit ΔG values would be more appropriate for description ofreaction processes, the conclusions were based on the energy values. Forsuch a complex system like the reaction model, the determination of theΔG for each individual step of the catalytic reaction would requireenormous computational resources. On the basis of previous modelcompounds (23-25) that suggested inclusion of the ZPE and thermodynamiccontributions to the calculated energies would only barely decreaseenergy differences, these calculations were not done. Therefore, itmight be presumed that the calculated ΔE values could slightly beoverestimated compared to ΔG values.

[0468] On the Catalytic Reaction Mechanism of InvertingN-acetylglucosaminyltransferases.

[0469] On the basis of the available experimental data and thesecalculation results, a mechanism of invertingN-acetylglucosaminyltransferases is suggested.

[0470] Experimental studies have revealed a sequential mechanism for GnTI and GnT II (6, 22) where UDP-GlcNAc binds first either to anenzyme.Mn²⁺ complex or as a Mn²⁺.UDP-GlcNAc complex followed by thebinding of the acceptor substrate. Already observed in crystal (8) andin solution, (39) the binding of the sugar-donor appears to beassociated with conformational changes of the enzyme upon binding of thesugar-acceptor. The binding of the nucleotide-sugar by the enzymetherefore triggers the conformational change that will bring to a properdistance the donor- and acceptor-binding sites in order to start theenzymatic reaction. Crystal structures of glycosyltransferases (8, 11,12) and a solution study on GnT V (39) revealed however, that only theUDP part is observable in the nucleotide-sugar.enzyme complex. The sugarresidue of the donor would then just be loosely bound in the groundstate complex. Thus only the UDP-binding domain may be present oraccessible in the sugar-donor.enzyme complex. This hypothesis can besupported by inhibition studies of GlcNAc-T II (6) indicating thatneither GlcNAc nor GlcNAc-α-l-phosphate binds to the enzyme, whereasUDP-Glc, UDP-Gal, and UDP-GalNAc do bind into the enzyme though they arenot substrates for GnT II. These results show how crucial is the UDPpart for the binding of the donor into the enzyme, whereas it is mostlyduring the sugar transfer reaction that the enzyme recognizes the GlcNAcresidue. UDP-GlcNAc being the GlcNAc-donor substrate of all GnTs, it isbelieved that the specificity of the enzyme must ensue from thestructure of the transition state-binding domain that includes alsospecific information on the sugar-acceptor substrate.

[0471] In view of these different elements, one can therefore speculatethat the sugar donor-binding site in N-acetylglucosaminyltransferasesconsists of two separate pockets: one pocket serving to accommodate theUDP part of the donor and a second for the binding of the sugar residuethat will be transferred during the reaction. Only the UDP pocket wouldbe occupied in the ground state. The sugar pocket of the donor-bindingsite would become accessible only after the reaction starts and theC1-O1 bond is elongated. Then only, in the transition state of thereaction, would the pocket be fully occupied. This pocket could moreprecisely be termed as the “sugar transition state pocket”. The UDP andsugar pockets should be separated by a distance correspondingapproximately to the C1-O1 bond length in the transition state, whichcan be as large as 3.2 Å based on the calculations.

[0472] The architecture of the uridine-binding site, commonly known as anucleotide recognition domain (NRD)(45), has been well described formany nucleotide-binding enzymes. A network of interactions involving theuracil and ribose rings with some conserved amino acids characterizesthis region.(8, 11, 12) Therefore, it can be envisaged that the topologyof the UDP-binding site may be fairly comparable in all concernedglycosyltransferases. An important feature in the UDP pocket is thepresence of a metal cofactor, usually Mn²⁺, which is required by most ofthe UDP-dependent transferases for activity. The exceptions might appearto be β-1,6-GlcNAc-Ts, since their activity does not depend on theaddition of a metal cofactor to the medium, however, it is assumed thatthese enzymes already contain a tightly bound metal ion.(1-4) Thedivalent cation contributes to the binding of UDP-GlcNAc in the bindingsite through strong interactions with the pyrophosphate group of thenucleotide. The nature of these interactions presumably determines theconformation adopted by the pyrophosphate group during the reaction.Without a doubt, the metal also plays an important role in thestabilization of the leaving group, UDP, which sees its formal chargechanging from 0 to −1 as the C1-O1 bond is cleaved. It has been shownthat a particular aspartate from the DXD motif, contained in manyglycosyltransferases and involved in the binding of thenucleotide-sugar, is crucial for binding the divalent ion associatedwith the nucleotide. (46) A complex of UDP.Mn²⁺ was found in theproducts of galactosyltransferase reactions (28), leading to the notionthat this particular Asp residue may also play an important role in theremoval of the UDP-metal complex from the reaction site.

[0473] During the nucleophilic attack of the acceptor on the anomericcarbon, calculation of reaction pathways clearly showed the elongationof the C1-O1 linkage accompanied by conformational rearrangement of theglucopyranose ring. As the catalytic reaction proceeds, modifications atthe reaction center move the sugar residue closer to the sugar-bindingpocket. Interactions between the sugar and the enzyme benefit from thismovement. As reactants get closer to the transition state, interactionswith the enzyme increase and become crucial for the stabilization of theTS during the rate-limiting step. Relevant structural features withinthe enzyme active site should reflect the specificity and the structureof the transition state for a particular enzyme. The specificity for aparticular sugar residue that differentiates UDP-GlcNAc, UDP-Glc,UDP-GalNAc, and UDP-Gal is likely produced by a sensitive array ofhydrogen bonds, hydrophobic, and electrostatic interactions. Though thestructure of the “sugar transition state pocket” is not experimentallyknown, one can hypothesize that this pocket will likely accommodatespecific interactions with the proton-rich part of the half-chair sugarring. Some amino acid residues located in the neighborhood of theN-acetyl group at C2 could also be responsible for the specificity ofthe enzyme, distinguishing for example between UDP-GlcNAc and UDP-Glcsubstrates. In the case of A/B glycosyltransferases, (42) the differencefor the donor specificity, UDP-Gal vs. UDP-GalNAc, has been shown toreside in the different nature of a single amino acid, e.g. methioninevs. leucine, interacting favorably with the N-acetyl group of the donor.In the same way, properly oriented amino acids should preferentiallyinteract with the equatorially oriented hydroxyl group at the C4 atom ofGlcNAc and not with the axially oriented OH4 of GalNAc.

[0474] Concerning the acceptor-binding site, it should reflect thedifferences appearing in the oligosaccharide-acceptor structures,specific for each N-acetylglucosaminyltransferase, and what contributesto the specificity of the enzyme. In the case of a general basemechanism, a catalytic base, presumably an aspartate or a glutamateresidue, is likely to be positioned at a proper distance from thehydroxyl group of the oligosaccharide-acceptor where the sugar transferwill occur. Inhibition studies of GlcNAc-T V revealed (47) that theα-D-mannopyranosyl residue to which GlcNAc-T V transfers is not tightlybound to the enzyme prior to the transfer of GlcNAc from the donor. Thisflexibility may allow the α-D-mannopyranosyl residue to adopt theoptimal position for the nucleophilic attack.

[0475] Conclusion

[0476] Despite their extreme importance, the mechanism ofglycosyltransferases has not yet been resolved but the results of thisinvestigation have enlarged the understanding of this process. Thepresent work explores the potential energy surface for the transfer ofGlcNAc catalyzed by inverting N-acetylglucosaminyltransferases using abinitio quantum chemical methods. The structural model of the reactionsite used in this study consists of all essential molecules assumed tobe involved in the mechanism. All stationary points, transition states,and intermediates revealed from the calculated PESs were characterizedat HF/6-31G*, HF/31++G**//HF/6-31G*, DFT/B3LYP/6-31G*, andDFT/B3LYP/6-31 ++G**// DFT/B3LYP/6-31G* levels. The multiple transitionstates along the different reaction pathways were grouped into threegroups having common structural features relating them to differentstages of the reaction. These geometrical differences clearlydemonstrate that the design of a transition state analog inhibitor isdependent on the actual mechanism of a particular enzyme. Among the sixdifferent reaction pathways analyzed, a stepwise reaction pathwayassuming the enrolment of only a catalytic base [R→TS1 (13.4)→INT1(7.6)→TS2 (14.7)→PC1 (−22.4)] appeared to be the most probable reactionpath, and is consistent with the existing experimental data. Themechanism described by such a pathway starts with the nucleophilicattack of the acceptor hydroxyl on the anomeric carbon C1 of thetransferred GlcNAc, followed by proton transfer from the acceptor to thecatalytic base.

[0477] The use of ab initio methods to study enzyme reactions presents agreat challenge due to the high complexity and dimensionality of thepotential energy surfaces describing this type of mechanism.Nevertheless, the recent progress in computational methods andtechnology makes possible to study more and more complex systems such asthose presented in this work. The results obtained by these methods cansupplement experimental data and provide unique information aboutreaction pathways and structure of the relevant stationary pointsobserved along the reaction coordinate. Needless to say, suchinformation is vital for the design of drugs inhibiting these enzymes.

EXAMPLE 2

[0478] Structural Modeling of N-acetylglucosaminyltransferases

[0479] The structure of the enzyme is another relevant asset to designinhibitors in a rational way. In the absence of X-ray data, the modelingof the three-dimensional structure of some GnTs (Core2L and Core2b/MGnTs; GnT V; GnT Vb) provides an alternative to get insight onstructural features of the active site. The modeling of these GnTs wascarried out using computational procedures in the following systematicway:

[0480] (a) Search for homologous sequences in protein amino acidsequence databases and alignment of the amino acid sequences.

[0481] (b) Structural modeling of the protein using either the Threadingor Homology approach.

[0482] (c) Refinement of the models using molecular mechanics.

[0483] (d) Docking of ligands into the active site of the enzyme.

[0484] (e) Analysis and description of the binding interactions forligands.

[0485] (f) Search for ligand mimics in databases of protein-ligandcomplexes.

[0486] Information from the ab initio molecular orbital study describedin Example 1 was also used in the modeling of the theglycosyltransferases.

[0487] Computational procedures.—Two different modeling procedures wereused to generate models of GnTs. The first approach is so-called“protein threading”. This method has been used to successfully predictprotein structures prior to their experimental studies. The appraisal ofsuch approach is periodically reviewed at the “meetings on the CriticalAssessment of Techniques for Protein Structure Prediction (CASP)”.(50)The threading approach is generally used when there is no structural orfunctional information on the sequence of interest. In this approach, aquery amino acid sequence of a particular protein, in particular GnT, ismapped onto all the experimentally observed protein folds by using thepublicly available Fold Recognition Server (51, 52). The fitness of suchmapping is computationally based on a heuristic-scoring scheme thattakes into account experimentally observed amino acid interactions.Based on their score, the best matching folds are selected, and thecorresponding structural fragments are retrieved from the PDB database.(53) Subsequently, the protein sequence is mapped onto the differentfragmentary structures. Though the generation of protein models usingsuch procedure contains large risks, site-directed mutagenesisexperiments and exhaustive docking calculations can validate thereliability of a particular model. The threading modeling approach hasbeen used in the early stage of the investigation for generating modelsof GnTs. However, since the X-ray coordinates of SpsAglycosyltransferase (11) and GnT I (49) structures were obtained anotherapproach, called “homology modeling”, has been used to predict theprotein structures.

[0488] The homology procedure exploits the structural similaritiesbetween proteins by constructing a three-dimensional structure of agiven sequence using as a template the structure of a similar and knownprotein. In this procedure, the amino acid sequence of the protein ismatched onto the protein selected to be the template. TheNeedleman-Wunch alignment algorithm (54) was applied to align the twosequences of amino acids and the homology module from MS1 (55) was usedto construct the enzyme models. First, the SpsA glycosyltransferasestructure (11) was utilized as a template model for generating thehomology models of GnTs. Subsequently the crystal structure of GnT I(49) became available, and it was used in the computational studies. Inthe created models, the atomic charges were assigned using the cvff91force field and the essential hydrogen atoms fixed.

[0489] Topology of known GnTs.—The X-ray structures of GnT I and SpsAare shown on FIG. 4.a. The architecture of their binding sites appearssomewhat similar. An exception is a loop consisting of amino acids318-329 that is not clearly seen in the electron density map of GnT I(FIG. 4.b). In the SpsA structure, a loop similar to the sequence318-329 of GnT I is folded into the active site and interacts with thenucleotide. The nucleotide-binding domain of SpsA is very similar toothers, such as in pyruvate kinase and in 5′-3′ exonuclease domain ofThermus aquaticus DNA polymerase. The location of UDP was thendetermined using a docking procedure. Sequence alignments were performedfor all GnT V, GnT Vb, Core2L and Core2b/M GnT enzymes. The bestidentity alignment, usually ˜30%, was used for further studies. Toillustrate such procedure, the sequence alignment of Core2L GnT with GnTI is displayed on FIG. 5. On this Figure the relevant amino acidresidues of the GnT I binding site are highlighted.

[0490] Homology modeling of Cote2L GnT, Core2b/M GnT and GnT V.—FIG. 6shows the comparison of the homology models obtained for GnT V, Core2Land Core2b/M GnTs using as a template the GnT I structure. On thisFigure, few relevant amino acid residues constituting thenucleotide-binding site accommodating the UDP part of the sugar-donorare shown in the form of tubes. The architecture of the active site wasfound to be similar for all three enzymes. Of course, some differencesin the amino acid residues that form the active sites exist and they arediscussed below.

Modeling of N-acetylglucosaminyltransferase-Ligand Complexes

[0491] Insight on the crucial interactions between the enzyme and thenatural substrates in the binding site is a prerequisite forunderstanding the catalytic mechanism of the enzyme and designing aspecific inhibitor. To determine the interactions responsible for thebinding of the ligands, the structure of GnT-ligand complexes wasinvestigated using the docking approach.

[0492] Computational methods.—The protein-ligand docking calculationswere performed using the AutoDock suite of programs (56). The positionand orientation of the ligand into the protein was not constrained. Allthe freely rotatable bonds of the ligands were allowed to vary duringthe optimization runs of docking. About 100 docking runs were performedfor every ligand. Each of these runs consists of about 1 million energyevaluations. Subsequently, the calculated complexes were clustered usinga RMS tolerance of 2.5 Å and the top ranked clusters analyzed.

[0493] 4.a. Critical Binding Sites for the Natural Substrates

[0494] The docking of the natural substrates into the active site ofGnTs has been performed in a systematic manner. After docking UDP intothe enzyme active site, the prominent binding modes for the nucleotidewere identified and the lowest energy binding mode was used.Subsequently, the GlcNAc residue and the oligosaccharide-acceptor weredocked into the protein active site. Three of the sub sites constitutingthe enzyme active sites, the UDP sub site, the GlcNAc sub site and theacceptor sub site, are briefly described in the following.

[0495] UDP-binding site.—Docking calculations of the UDP molecule ontothe surface of the GnT I structure were undertaken. Guided by the SpsAstructure were undertaken, the metal cation had earlier been placed inthe active site of GnT I. Several possible binding modes for UDP werepredicted. FIG. 7 shows the lowest energy binding modes of UDP withinthe electrostatic potential surface of GnT I. As it can be clearly seenfrom this Figure, UDP (shown in colored lines) binds into thewell-formed electronegative groove where several interactions betweenthe uridine and the side chains of GnT I stabilize the UDP location. Alist of the predicted interactions is given in Table 10, 11, 12, and 13.This funnel shaped groove restricts the conformation of the uracil ringin a narrow pocket. While in most of the lowest energy binding modescalculated for UDP, the uracil group appears to prefer a similar andcharacteristic binding mode, at least three different conformations areobserved for the pyrophosphate moiety. A comparison of the atomicdetails described therein on the GnT I-UDP complex with the model of thecomplex obtained by docking revealed that the predicted intermolecularinteractions described in Table 10 are in agreement with theinteractions experimentally observed. Similarly to the procedure abovedescribed for GnT I, the different homology models of GnTs were used todetermine and characterize the binding site of the nucleotide sugar. Asimilar electronegative groove with the uracil part of UDP bound deeplyinto the pocket is commonly seen in the known X-ray structures ofglycosyltransferases. Comparison of the observed and predictedinteractions revealed that a characteristic pattern of interactions isconserved in all GnTs and suggests that this region is relevant for therecognition and binding of UDP-GlcNAc. This is illustrated on FIG. 8where the interactions between the enzyme and UDP are displayed.

[0496] Based on the docking results, the UDP-binding site in Core2L GnTcan be described in detail. A representation of the four top scoringCore2L GnT complexes with UDP is shown on FIG. 9. In the conformationsdisplayed on this Figure, the uridine part of UDP favors a similarbinding mode comparable to the one observed in GnT I, but thediphosphate moiety adopts two different conformations. In both of thesephosphate conformations, the phosphoryl oxygens located the closest tothe uridine are in the vicinity of a glutamate (Glu-159 in Core2L GnT)that is conserved in the pyrophosphate sub site through all thedifferent GnTs investigated (Table 10, 11, 12, and 13) Residues Ile-57and His-131 located in the surroundings of the ribose-binding pocketarrest the ribose in a definite location. These interactions, togetherwith stacking interactions of the Cys59-Cys100 disulfide bond with theuracil, assist in restricting the uridine group in a favorable positionto the protein. The conformational preferences observed for thepyrophosphate group indicate a possible flexibility of the pyrophosphatemoiety. This flexibility may play an important role in the removal ofthe products from the active site.

[0497] Results from the docking of UDP into the homology model of GnT Vgave a set of conformations that overlapped with the predictedUDP-Core2L GnT complex (Table 11, 12). However, the stackinginteractions of the uracil group with the Cys59-Cys 100 disulfide bondwere not observed in GnT 1. This seems to be the most relevantdifference between the UDP-binding sites of GnT V and Core2L GnT.

[0498] Transition state-binding site.—As an isolated molecule, GlcNAcappears to dock in many regions of the GnT I surface. The surfacerepresentation of GnT I is shown on FIG. 10. In GnT 1, the mostsignificant binding site of the GlcNAc molecule corresponds to aspecific hydrophobic pocket. The predicted lowest energy docking modescalculated for the acceptor heptasaccharide into the enzyme are shown onFIG. 10. The terminal mannose, to which the GlcNAc is transferred, isburied into the binding site, in the vicinity of the GlcNAc-bindingsite. Several docking modes for the acceptor are observed. The locationof the amino acid Asp-291 in the vicinity of GlcNAc and the acceptoroligosaccharide suggests a possible function of catalytic base for thisamino acid. Some of the low energy docking modes resemble the lowestenergy complex displayed on FIG. 10, however, different arrangements ofthe other sugar units are observed, that creates distinct localinteractions.

[0499] As for GnT I, the GlcNAc molecule in the isolated form, appearsto dock in many regions of the Core2L GnT surface. FIG. 11 shows one ofthe predicted binding modes for the UDP-GlcNAc-Acceptor (GalNAc-Gal)complex. The most significant binding site of the GlcNAc molecule is ahydrophobic rich region located about 3 A apart from UDP. The estimationof this distance is done using the (GlcNAc)C1 . . . OP(UDP) distance.For Core2L GnT, the Glu-253 residue is assumed to play the role of thecatalytic base in the reaction mechanism. On FIG. 11 the protein surfaceis color coded by the chemical nature of the atom. It is clear from thisFigure that the entire ligand molecules dock into the cavity formed atthe Core2L GnT surface. It is also noteworthy that the arrangement ofthe reactants in this binding mode resembles the structure of the latetransition state predicted by the ab initio calculations.

[0500] To summarize, the active site of the modeled Core2L GnT appearsto have at least three prominent sub sites where the UDP, the GlcNAc andthe oligosaccharide-acceptor can easily be accommodated. The GlcNAc andthe oligosaccharide-acceptor regions are outlined in green on theelectrostatic potential surface of the modeled Core2L GnT presented inFIG. 12. In this Figure, the UDP is shown in its preferred binding mode.The sub site located on the top of the ribose ring is the hydrophobicregion where the GlcNAc binds. The other sub site corresponds to theregion where the disaccharide-acceptor (GalNac-Gal) binds.

[0501] The results revealed that the UDP-binding site of the modeledCore2b/M GnT has similar features to those earlier described for Core2LGnT. The similar architecture of the active site in all GnTs studied isdocumented in Tables 10, 11, 12, and 13, where some relevant amino acidresidues forming three sub sites of the active site are listed togetherwith the predicted catalytic base residue.

[0502] At the moment, results on the GnT V-transition state complexesare based on the model of GnT V issued from the SpsA structure. Theseresults are given on FIG. 13 and they resemble the results on other GnTsrevealing three distinct sub sites in the enzyme active site.

[0503] 4.b. Binding of Selected Compounds into the Active Site ofN-acetylglucosaminyltransferases

[0504] As a first step in understanding the potency and specificity ofthe GD compounds, several compounds were docked into the Core2L GnTmodel. Preliminary results indicate that GD compounds with a UDP-likegroup prefer to dock into a well defined pocket through two stronghydrogen bonds with Asp99 and His-131 and a strong stacking interactionwith the hydrophobic amino acid residue, Ile-57, located at the bottomof the pocket. To illustrate the potential of the method used, theresults obtained for GD0500, a fragment of GD0541 and a potentialinhibitor are described.

[0505] Binding mode of GD0500.—GD0500 is an analogue of the uridinemolecule bearing a small modification at the C5 position of the uracilring. The docking of this simple molecule into the active site of Core2LGnT led to four prominent binding regions. A location of the top rankingbinding mode resulting from the docking calculations corresponds to theearlier described UDP-binding pocket of Core2L GnT (FIG. 14). Thisbinding mode involves all the interactions observed for the binding ofthe uridine part of UDP. However, the orientation of GD0500 in thebinding site is slightly different than for UDP. The substituent at theC5 position of the uracil ring of GD0500 favors a hydrogen bondinteraction with Tyr-97 from Core2L GnT. This interaction might beresponsible for the small shift in the orientation of GD0500 compared toUDP. In addition, this hydrogen bond interaction may perhaps be thereason for the specific inhibition of Core2L GnT. In fact, preliminaryresults show that Tyr-97 is not present in the models of GnT I and GnTV. The absence of this interaction in the enzyme-GD0500 complexes mayexplain the different inhibitory results of this compound against thedifferent enzymes.

[0506] Binding mode of a GD0541 fragment.—GD0541 was found to be apotent inhibitor of Core2L GnT. Docking of a fragment of this moleculein the Core2L GnT model revealed various possible binding modes inseveral regions of the protein surface (represented in yellow color onFIG. 15). A detailed analysis of the docking calculations revealed thepresence of a conformational cluster of the GD0541 fragment overlappedwith the predicted binding region of UDP. In these computed GD0541fragment-Core2L GnT complexes, the hydroxyl groups attached to thebenzyl group of GD0541 fragment are situated in close distance to themetal ion. Independently, a structural database search revealed thatsimilar hydroxyl groups attached to a benzyl ring generally favorinteractions with a bound metal ion.

[0507] Binding mode of a potential GD0541 analogue.—Extensive databasesearches revealed that tetrahydroaminoacridine (Tacrine, FIG. 16.a) andits structural analogues prefer to dock into hydrophobic rich region.Interestingly, Tacrine is a drug already used for the treatment ofAlzheimer's disease as an inhibitor of acetylcholinesterase. A closeresemblance was detected between the GlcNAc-binding site in Core2L GnTand the Tacrine-binding sites in various protein complexes. Thissuggests that Tacrine could presumably occupy the hydrophobic region ofGlcNAc. As a result of these observations, a molecule was built on theassumption that a combination of the GD0541 structural features with thehydrophobic moiety contained in Tacrine might lead to a significantrestriction of the binding modes observed for the GD0541 fragment.Computational modification of GD0541 resulted in a new potentialmolecule having the Tacrine molecule attached to the fragment of GD0541through an etheric linkage (FIG. 16.b). The docking results show thatunlike the GD0541 fragment alone, this combination of fragments,displayed on FIG. 15 in white color, favors indeed the docking in asingle region of the Core2L GnT model. This region appears also to bethe prominent site where UDP binds. In the top scoring complexes, theTacrine fragment binds into the GlcNAc-binding site while the hydroxylsof the GD0541 fragment interact with Glu-159 and Asp-160 via a metalion. This suggests that this type of molecule could be tested as apotential lead for developing new inhibitors of Core2L GnT.

Discussion and Conclusions

[0508] The present results shed some light on the mechanism of invertingN-acetylglucosaminyltransferases, the structure of the transitionstates, the structure and character of the catalytic site of GnTs, andthe binding of natural substrates and inhibitors into the GnTs. As aresult, the following conclusions can be drawn:

[0509] Among the six different reaction pathways analyzed, a stepwisereaction pathway assuming the enrolment of only a catalytic base appearsto be the most probable reaction path that is consistent with theexisting experimental data. A mechanism described by such pathway startswith the nucleophilic attack of the acceptor reactive hydroxyl on theanomeric carbon C1 of the transferred GlcNAc, followed by the protontransfer from the acceptor to the catalytic base. The structure of therate determining transition state for this pathway corresponds to the“late transition state”.

[0510] The multiple transition states found along the different reactionpathways were classified into three groups having common structuralfeatures relating them to different stages of the reaction. During thereaction, the structure of the donor, UDP-GlcNAc, undergoes significantstructural changes. The geometry of the so-called “late transitionstates” is close to the final products, where the C1-Oa bond (1.5 Å)created during the reaction almost reached the length of the C-Oglycosidic bond (1.42 Å). The UDP group that is leaving the reactionsite is characterized by the C1-O1 distance ˜3 Å. The structuralcharacterization of the late transition state offers us an opportunityto create a pharmacophore and to design late transition state analogueinhibitors.

[0511] The binding interactions of the natural substrates (UDP-GlcNAcand acceptor-oligosaccharide) within the homology models of Core2L GnT,GnT V and GnT I were described. Based on the complex models, it isproposed that the binding sites of these enzymes possess at least threeprominent binding sites. The models allowed the prediction of theposition of an amino acid residue that functions as the catalytic basein the catalytic reaction mechanism. The characterization of thestructure and interactions in each of the three binding sub sites can beused in a sub site-directed pharmacophore search.

[0512] In all the GnTs, the binding conformation of the uracil group inUDP is restricted because of the size of the funnel shaped groove andthe nature of the amino acid residues forming the narrow groove. In allthe predicted binding modes of UDP, the carbonyl oxygen atoms (02, 04)and the amide hydrogen (N3H) of the uracil ring interact with theprotein while the CS position of the ring is exposed to the exterior.

[0513] The ribose ring prefers a very defined conformation in the activesite of all GnTs. A hydrophobic residue at the bottom of the UDP-bindingsite pocket arrests the conformation of the ribose by favorable stackinginteractions.

[0514] A “hydrophobic pocket” corresponding to the GlcNAc transitionstate-binding site has been identified. In all GnTs, the GlcNAc prefersto dock into this well-defined hydrophobic pocket, which isapproximately 3 Å distant from the pyrophosphate-binding sub site.

[0515] Models of Core2L GnT complexed with some drug hits provide somestructural explanation for their inhibitory activity.

[0516] Proposed catalytic mechanism of glycosyltransferases. —On thebasis of the available experimental data, protein-ligand modeling,reaction pathways and transition state structure calculations, themechanism of inverting N-acetylglucosaminyltransferases.

[0517] Experimental studies have revealed a sequential mechanism for GnTI and GnT II (6, 22) where UDP-GlcNAc binds first either to anenzyme.Mn²+ complex or as a Mn²+.UDP-GlcNAc complex followed by thebinding of the acceptor substrate. Already observed in crystal (8) andin solution, (39) the binding of the sugar-donor appears to beassociated with conformational changes of the enzyme upon binding of thesugar-acceptor. The binding of the nucleotide-sugar by the enzymetherefore triggers the conformational change that will bring to a properdistance the donor- and the acceptor-binding sites in order to start theenzymatic reaction. Crystal structures of glycosyltransferases (8, 11,12) and a solution study on GnT V (39) revealed however, that only theUDP part is observable in the nucleotide-sugar.enzyme complex. The sugarresidue of the donor would then just be loosely bound in the groundstate complex. Therefore only the UDP binding domain may be present oraccessible in the sugar-donor.enzyme complex. This hypothesis can besupported by inhibition studies of GlcNAc-T II (6) indicating thatneither GlcNAc nor GlcNAc-α-1-phosphate binds to the enzyme, whereasUDP-Glc, UDP-Gal, and UDP-GalNAc do bind into the enzyme though they arenot substrates for GnT II. These results show how crucial is the UDPpart for the binding of the donor into the enzyme, whereas it is mostlyduring the sugar transfer reaction that the enzyme recognizes the GlcNAcresidue. Since UDP-GlcNAc is the GlcNAc-donor substrate of all GnTs, thespecificity of the enzyme must ensue from the structure of thetransition state binding domain that includes also specific informationon the sugar-acceptor substrate.

[0518] In view of these different elements and results of the molecularmodeling, one can therefore consider that the sugar-donor binding sitein N-acetylglucosaminyltransferases consists of two separate pockets.One pocket serving to accommodate the UDP part of the donor and a secondfor the binding of the sugar residue that will be transferred during thereaction. Only the UDP pocket would be occupied in the ground state. Thesugar-binding pocket of the donor would only become accessible after thereaction starts and the C1-O1 bond is elongated. Only in the transitionstate of the reaction, would the pocket be fully occupied. This pocketcould more precisely be termed as the “sugar transition state pocket”.The GnT homology structures complexed with ligands show that the GlcNAcpocket is very hydrophobic and separated by about 3 Å from the UDPpocket. This separation corresponds approximately to the average C1-O1bond length of 3.1 Å observed in the late transition states that wasindependently calculated using ab initio methods.

[0519] The architecture of the uridine-binding site, commonly known as anucleotide recognition domain (NRD)(45), has been well described formany nucleotide-binding enzymes. A network of interactions involving theuracil and ribose rings with some conserved amino acids characterizesthis region. (8, 11, 12). The docking calculations with different GnTsshow similar nucleotide-binding interactions where the uracil and ribosemoieties are tightly bound to the enzyme. Therefore, it can be envisagedthat the topology of the UDP-binding site may be quite comparable in theconcerned glycosyltransferases. An important feature in the UDP pocketis the presence of a metal cofactor, usually Mn²⁺, which is required bymost of the UDP-dependent transferases for activity. The exceptionsmight appear to be β-1,6-GlcNAc-Ts, since their activity does not dependon the addition of a metal cofactor to the medium, however, it isassumed that these enzymes already contain a tightly bound metal ion.(14). The divalent cation contributes to the binding of UDP-GlcNAc inthe binding site through strong interactions with the pyrophosphategroup of the nucleotide. The nature of these interactions presumablydetermines the conformation adopted by the pyrophosphate group duringthe reaction. Without a doubt, the metal also plays an important role inthe stabilization of the leaving group, UDP, which sees its formalcharge changing from 0 to −1 as the C1-O1 bond is cleaved. It has beenshown that a particular aspartate from the DXD motif, contained in manyglycosyltransferases and involved in the binding of thenucleotide-sugar, is crucial for binding the divalent ion associatedwith the nucleotide. (46) In agreement with these data, the GnT homologymodels (Tables 10 and 11) have usually a glutamate residue in thevicinity of the pyrophosphate-binding site. A complex of UDP.Mn²⁺ wasfound in the products of galactosyltransferase reactions, (28) whichindicates that this particular aspartate residue may as well play animportant role in the removal of the UDP-metal complex from the reactionsite.

[0520] During the nucleophilic attack of the acceptor on the anomericcarbon, calculation of reaction pathways clearly showed the elongationof the C1-O1 linkage accompanied by conformational rearrangement of theglucopyranose ring. As the catalytic reaction proceeds, modifications atthe reaction center move the sugar residue closer to the sugar-bindingpocket. Interactions between the sugar and the enzyme benefit from thismovement. As reactants get closer to the transition state, interactionswith the enzyme increase and become crucial for the stabilization of theTS during the rate-limiting step. Relevant structural features withinthe enzyme active site should reflect the specificity and the structureof the transition state for a particular enzyme. The specificity for aparticular sugar residue that differentiates UDP-GlcNAc, UDP-Glc,UDP-GalNAc, and UDP-Gal is likely produced by a sensitive array ofhydrogen bonds, hydrophobic, and electrostatic interactions. Though thestructure of the “sugar transition state pocket” is not experimentallyknown, one can hypothesize that this pocket will likely accommodatespecific interactions with the proton-rich part of the half-chair sugarring. Some amino acid residues located in the neighborhood of theN-acetyl group at C2 could also be responsible for the specificity ofthe enzyme distinguishing for example between UDP-GlcNAc and UDP-Glcsubstrates. In the case of A/B glycosyltransferases, (42) the differencefor the donor specificity, UDP-Gal vs. UDP-GalNAc, has been shown toreside in the different nature of a single amino acid, e.g. methioninevs. leucine, interacting favorably with the N-acetyl group of the donor.In the same way, properly oriented amino acids should preferentiallyinteract with the equatorially oriented hydroxyl group at the C4 atom ofGlcNAc and not with the axially oriented OH4 of GalNac. Indeed, thedocking modeling of UDP-GlcNAc into Core2L GnT supports theseassumptions, showing a specific hydrogen bond between the OH4 fromGlcNAc and Ser-l 58 and a stacking interaction of the N-Acetyl groupfrom GlcNAc with Leu-163. Such interactions would not be possible in adifferent type of sugar residue (i.e. Glc, Gal, GalNAc or Man).

[0521] Concerning the acceptor-binding site, it should reflect thedifferences appearing in the oligosaccharide-acceptor structures,specific for each N-acetylglucosaminyltransferase, and what contributesto the specificity of the enzyme. In the case of a general basemechanism, a catalytic base, presumably an aspartate or a glutamateresidue, is likely to be positioned at a proper distance from thehydroxyl group of the oligosaccharide-acceptor where the sugar transferwill occur. In the homology models, a catalytic base (see Tables 10, 11,12, and 13) is usually present in the neighborhood of the GlcNAc andoligosaccharide acceptor moieties. Inhibition studies of GlcNAc-T Vrevealed (47) that the α-D-mannopyranosyl residue to which GlcNAc-T Vtransfers is not tightly bound to the enzyme prior to the transfer ofGlcNAc from the donor. This flexibility may allow the α-D-mannopyranosylresidue to adopt the optimal position for the nucleophilic attack. Inthe computed model of the GnT I-Transition state complex (FIG. 10), theoligosaccharide-acceptor binds into a canal formed by a patch ofhydrophobic residues (Phe-181, Tyr-184, Phe-289 and His-178). The keytrimannosyl residues of the oligosaccharide-acceptor dock onto thisregion to stabilize the enzyme-transition state complex.

[0522] This example describes results on the catalytic mechanism and thehomology modeling of GnTs and their complexes with ligands. Theseresults contribute to the understanding of the reaction mechanismcatalyzed by GnTs and to the essential requirements for a rationaldesign of inhibitors. The results are consistent with the experimentaldata.

[0523] While the present invention has been described with reference towhat are presently considered to be the preferred examples, it is to beunderstood that the invention is not limited to the disclosed examples.To the contrary, the invention is intended to cover variousmodifications and equivalent arrangements included within the spirit andscope of the appended claims.

[0524] All publications, patents and patent applications are hereinincorporated by reference in their entirety to the same extent as ifeach individual publication, patent or patent application wasspecifically and individually indicated to be incorporated by referencein its entirety.

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TABLE1 REMARK ATOM 1 CB ALA 106A −17.148 −1.078 17.481 1.00 0.00 −0.159 16.154.00 ATOM 2 HB1 ALA 106A −16.722 −0.081 17.603 1.00 0.00 0.053 0.00 0.00ATOM 3 HB2 ALA 106A −17.977 −1.206 18.176 1.00 0.00 0.053 0.00 0.00 ATOM4 HB3 ALA 106A −16.383 −1.826 17.686 1.00 0.00 0.053 0.00 0.00 ATOM 5 CALA 106A −16.506 −1.033 15.073 1.00 0.00 0.396 9.82 4.00 ATOM 6 O ALA106A −15.407 −1.538 15.276 1.00 0.00 −0.396 8.17 −17.40 ATOM 7 N ALA106A −18.246 −2.612 15.849 1.00 0.00 −0.580 9.00 −17.40 ATOM 8 HN1 ALA106A −19.264 −2.530 15.721 1.00 0.00 0.249 0.00 0.00 ATOM 9 HN2 ALA 106A−17.830 −3.050 15.015 1.00 0.00 0.249 0.00 0.00 ATOM 10 CA ALA 106A−17.654 −1.245 16.045 1.00 0.00 0.030 9.40 4.00 ATOM 11 HA ALA 106A−18.412 −0.482 15.869 1.00 0.00 0.053 0.00 0.00 ATOM 12 N VAL 107−16.765 −0.282 14.012 1.00 0.00 −0.650 9.00 −17.40 ATOM 13 HN VAL 107−17.706 0.118 13.890 1.00 0.00 0.440 0.00 0.00 ATOM 14 CA VAL 107−15.742 −0.016 13.021 1.00 0.00 0.158 9.40 4.00 ATOM 15 HA VAL 107−15.072 −0.874 12.966 1.00 0.00 0.053 0.00 0.00 ATOM 16 CB VAL 107−16.385 0.191 11.638 1.00 0.00 −0.053 9.40 4.00 ATOM 17 HB VAL 107−17.143 0.972 11.685 1.00 0.00 0.053 0.00 0.00 ATOM 18 CG1 VAL 107−15.336 0.599 10.624 1.00 0.00 −0.159 16.15 4.00 ATOM 19 HG1 VAL 107−15.806 0.741 9.651 1.00 0.00 0.053 0.00 0.00 ATOM 20 HG1 VAL 107−14.867 1.530 10.940 1.00 0.00 0.053 0.00 0.00 ATOM 21 HG1 VAL 107−14.578 −0.181 10.550 1.00 0.00 0.053 0.00 0.00 ATOM 22 CG2 VAL 107−17.075 −1.098 11.206 1.00 0.00 −0.159 16.15 4.00 ATOM 23 HG2 VAL 107−17.531 −0.955 10.226 1.00 0.00 0.053 0.00 0.00 ATOM 24 HG2 VAL 107−16.341 −1.902 11.150 1.00 0.00 0.053 0.00 0.00 ATOM 25 HG2 VAL 107−17.845 −1.358 11.931 1.00 0.00 0.053 0.00 0.00 ATOM 26 C VAL 107−14.964 1.229 13.437 1.00 0.00 0.396 9.82 4.00 ATOM 27 O VAL 107 −15.5592.286 13.678 1.00 0.00 −0.396 8.17 −17.40 ATOM 28 N ILE 108 −13.6411.098 13.523 1.00 0.00 −0.650 9.00 −17.40 ATOM 29 HN ILE 108 −13.2150.185 13.304 1.00 0.00 0.440 0.00 0.00 ATOM 30 CA ILE 108 −12.772 2.20913.918 1.00 0.00 0.158 9.40 4.00 ATOM 31 HA ILE 108 −13.380 3.076 14.1731.00 0.00 0.053 0.00 0.00 ATOM 32 CB ILE 108 −11.894 1.841 15.128 1.000.00 −0.053 9.40 4.00 ATOM 33 HB ILE 108 −11.260 0.989 14.880 1.00 0.000.053 0.00 0.00 ATOM 34 CG2 ILE 108 −11.002 3.039 15.511 1.00 0.00−0.159 16.15 4.00 ATOM 35 HG2 ILE 108 −10.383 2.772 16.367 1.00 0.000.053 0.00 0.00 ATOM 36 HG2 ILE 108 −10.361 3.300 14.668 1.00 0.00 0.0530.00 0.00 ATOM 37 HG2 ILE 108 −11.629 3.892 15.768 1.00 0.00 0.053 0.000.00 ATOM 38 CG1 ILE 108 −12.776 1.453 16.315 1.00 0.00 −0.106 12.774.00 ATOM 39 HG1 ILE 108 −13.473 0.649 16.081 1.00 0.00 0.053 0.00 0.00ATOM 40 HG1 ILE 108 −13.387 2.279 16.678 1.00 0.00 0.053 0.00 0.00 ATOM41 CDl ILE 108 −11.971 0.967 17.524 1.00 0.00 −0.159 16.15 4.00 ATOM 42HD1 ILE 108 −12.652 0.706 18.334 1.00 0.00 0.053 0.00 0.00 ATOM 43 HD1ILE 108 −11.387 0.089 17.244 1.00 0.00 0.053 0.00 0.00 ATOM 44 HD1 ILE108 −11.299 1.758 17.855 1.00 0.00 0.053 0.00 0.00 ATOM 45 C ILE 108−11.845 2.565 12.767 1.00 0.00 0.396 9.82 4.00 ATOM 46 O ILE 108 −10.8771.862 12.498 1.00 0.00 −0.396 8.17 −17.40 ATOM 47 N PRO 109 −12.1353.670 12.073 1.00 0.00 −0.422 9.00 −17.40 ATOM 48 CD PRO 109 −13.3044.556 12.253 1.00 0.00 0.105 12.77 4.00 ATOM 49 HD1 PRO 109 −13.4204.849 13.296 1.00 0.00 0.053 0.00 0.00 ATOM 50 HD2 PRO 109 −14.225 4.06211.944 1.00 0.00 0.053 0.00 0.00 ATOM 51 CA PRO 109 −11.316 4.106 10.9441.00 0.00 0.158 9.40 4.00 ATOM 52 HA PRO 109 −11.017 3.286 10.290 1.000.00 0.053 0.00 0.00 ATOM 53 CB PRO 109 −12.236 5.070 10.215 1.00 0.00−0.106 12.77 4.00 ATOM 54 HB1 PRO 109 −12.913 4.543 9.543 1.00 0.000.053 0.00 0.00 ATOM 55 HB2 PRO 109 −11.671 5.783 9.615 1.00 0.00 0.0530.00 0.00 ATOM 56 CG PRO 109 −12.961 5.730 11.366 1.00 0.00 −0.106 12.774.00 ATOM 57 HG1 PRO 109 −13.850 6.257 11.022 1.00 0.00 0.053 0.00 0.00ATOM 58 HG2 PRO 109 −12.322 6.453 11.872 1.00 0.00 0.053 0.00 0.00 ATOM59 C PRO 109 −10.025 4.780 11.370 1.00 0.00 0.396 9.82 4.00 ATOM 60 OPRO 109 −9.933 5.391 12.450 1.00 0.00 −0.396 8.17 −17.40 ATOM 61 N ILE110 −9.010 4.618 10.532 1.00 0.00 −0.650 9.00 −17.40 ATOM 62 HN ILE 110−9.128 4.021 9.700 1.00 0.00 0.440 0.00 0.00 ATOM 63 CA ILE 110 −7.7405.266 10.768 1.00 0.00 0.158 9.40 4.00 ATOM 64 HA ILE 110 −7.645 5.60211.800 1.00 0.00 0.053 0.00 0.00 ATOM 65 CB ILE 110 −6.542 4.379 10.3761.00 0.00 −0.053 9.40 4.00 ATOM 66 HB ILE 110 −6.559 4.187 9.303 1.000.00 0.053 0.00 0.00 ATOM 67 CG2 ILE 110 −5.217 5.093 10.742 1.00 0.00−0.159 16.15 4.00 ATOM 68 HG2 ILE 110 −4.373 4.461 10.462 1.00 0.000.053 0.00 0.00 ATOM 69 HG2 ILE 110 −5.153 6.040 10.206 1.00 0.00 0.0530.00 0.00 ATOM 70 HG2 ILE 110 −5.189 5.280 11.815 1.00 0.00 0.053 0.000.00 ATOM 71 CG1 ILE 110 −6.673 3.009 11.041 1.00 0.00 −0.106 12.77 4.00ATOM 72 HG1 ILE 110 −5.827 2.397 10.726 1.00 0.00 0.053 0.00 0.00 ATOM73 HG1 ILE 110 −7.614 2.564 10.717 1.00 0.00 0.053 0.00 0.00 ATOM 74 CD1ILE 110 −6.679 3.028 12.571 1.00 0.00 −0.159 16.15 4.00 ATOM 75 HD1 ILE110 −6.775 2.009 12.947 1.00 0.00 0.053 0.00 0.00 ATOM 76 HD1 ILE 110−5.746 3.461 12.933 1.00 0.00 0.053 0.00 0.00 ATOM 77 HD1 ILE 110 −7.5183.626 12.924 1.00 0.00 0.053 0.00 0.00 ATOM 78 C ILE 110 −7.821 6.4179.778 1.00 0.00 0.396 9.82 4.00 ATOM 79 O ILE 110 −7.960 6.185 8.5681.00 0.00 −0.396 8.17 −17.40 ATOM 80 N LEU 111 −7.772 7.644 10.288 1.000.00 −0.650 9.00 −17.40 ATOM 81 HN LEU 111 −7.701 7.766 11.308 1.00 0.000.440 0.00 0.00 ATOM 82 CA LEU 111 −7.817 8.815 9.429 1.00 0.00 0.1589.40 4.00 ATOM 83 HA LEU 111 −8.247 8.489 8.482 1.00 0.00 0.053 0.000.00 ATOM 84 CB LEU 111 −8.659 9.929 10.051 1.00 0.00 −0.106 12.77 4.00ATOM 85 HB1 LEU 111 −8.370 10.024 11.098 1.00 0.00 0.053 0.00 0.00 ATOM86 HB2 LEU 111 −9.708 9.648 9.960 1.00 0.00 0.053 0.00 0.00 ATOM 87 CGLEU 111 −8.502 11.311 9.410 1.00 0.00 −0.053 9.40 4.00 ATOM 88 HG LEU111 −7.462 11.633 9.457 1.00 0.00 0.053 0.00 0.00 ATOM 89 CD1 LEU 111−8.934 11.268 7.944 1.00 0.00 −0.159 16.15 4.00 ATOM 90 HD1 LEU 111−8.817 12.257 7.501 1.00 0.00 0.053 0.00 0.00 ATOM 91 HD1 LEU 111 −8.31410.552 7.403 1.00 0.00 0.053 0.00 0.00 ATOM 92 HD1 LEU 111 −9.978 10.9637.881 1.00 0.00 0.053 0.00 0.00 ATOM 93 CD2 LEU 111 −9.351 12.310 10.1801.00 0.00 −0.159 16.15 4.00 ATOM 94 HD2 LEU 111 −9.246 13.298 9.731 1.000.00 0.053 0.00 0.00 ATOM 95 HD2 LEU 111 −10.396 12.003 10.143 1.00 0.000.053 0.00 0.00 ATOM 96 HD2 LEU 111 −9.019 12.345 11.217 1.00 0.00 0.0530.00 0.00 ATOM 97 C LEU 111 −6.380 9.295 9.273 1.00 0.00 0.396 9.82 4.00ATOM 98 O LEU 111 −5.758 9.752 10.230 1.00 0.00 −0.396 8.17 −17.40 ATOM99 N VAL 112 −5.854 9.151 8.068 1.00 0.00 −0.650 9.00 −17.40 ATOM 100 HNVAL 112 −6.417 8.712 7.325 1.00 0.00 0.440 0.00 0.00 ATOM 101 CA VAL 112−4.503 9.594 7.762 1.00 0.00 0.158 9.40 4.00 ATOM 102 HA VAL 112 −3.9059.594 8.673 1.00 0.00 0.053 0.00 0.00 ATOM 103 CB VAL 112 −3.834 8.6326.751 1.00 0.00 −0.053 9.40 4.00 ATOM 104 HB VAL 112 −4.445 8.521 5.8551.00 0.00 0.053 0.00 0.00 ATOM 105 CG1 VAL 112 −2.476 9.150 6.329 1.000.00 −0.159 16.15 4.00 ATOM 106 HG1 VAL 112 −2.026 8.456 5.618 1.00 0.000.053 0.00 0.00 ATOM 107 HG1 VAL 112 −2.589 10.127 5.859 1.00 0.00 0.0530.00 0.00 ATOM 108 HG1 VAL 112 −1.832 9.240 7.204 1.00 0.00 0.053 0.000.00 ATOM 109 CG2 VAL 112 −3.702 7.236 7.371 1.00 0.00 −0.159 16.15 4.00ATOM 110 HG2 VAL 112 −3.230 6.562 6.655 1.00 0.00 0.053 0.00 0.00 ATOM111 HG2 VAL 112 −3.090 7.294 8.271 1.00 0.00 0.053 0.00 0.00 ATOM 112HG2 VAL 112 −4.691 6.857 7.628 1.00 0.00 0.053 0.00 0.00 ATOM 113 C VAL112 −4.549 11.016 7.179 1.00 0.00 0.396 9.82 4.00 ATOM 114 O VAL 112−5.245 11.273 6.188 1.00 0.00 −0.396 8.17 −17.40 ATOM 115 N ILE 113−3.802 11.924 7.806 1.00 0.00 −0.650 9.00 −17.40 ATOM 116 HN ILE 113−3.260 11.626 8.630 1.00 0.00 0.440 0.00 0.00 ATOM 117 CA ILE 113 −3.71313.318 7.384 1.00 0.00 0.158 9.40 4.00 ATOM 118 HA ILE 113 −4.610 13.5266.801 1.00 0.00 0.053 0.00 0.00 ATOM 119 CB ILE 113 −3.687 14.304 8.6041.00 0.00 −0.053 9.40 4.00 ATOM 120 HB ILE 113 −2.859 14.067 9.272 1.000.00 0.053 0.00 0.00 ATOM 121 CG2 ILE 113 −3.520 15.752 8.126 1.00 0.00−0.159 16.15 4.00 ATOM 122 HG2 ILE 113 −3.504 16.419 8.987 1.00 0.000.053 0.00 0.00 ATOM 123 HG2 ILE 113 −2.584 15.847 7.575 1.00 0.00 0.0530.00 0.00 ATOM 124 HG2 ILE 113 −4.352 16.018 7.475 1.00 0.00 0.053 0.000.00 ATOM 125 CG1 ILE 113 −5.014 14.224 9.377 1.00 0.00 −0.106 12.774.00 ATOM 126 HG1 ILE 113 −5.892 14.359 8.746 1.00 0.00 0.053 0.00 0.00ATOM 127 HG1 ILE 113 −5.105 14.976 10.160 1.00 0.00 0.053 0.00 0.00 ATOM128 CD1 ILE 113 −5.223 12.918 10.063 1.00 0.00 −0.159 16.15 4.00 ATOM129 HD1 ILE 113 −6.178 12.931 10.588 1.00 0.00 0.053 0.00 0.00 ATOM 130HD1 ILE 113 −5.226 12.115 9.325 1.00 0.00 0.053 0.00 0.00 ATOM 131 HD1ILE 113 −4.417 12.749 10.778 1.00 0.00 0.053 0.00 0.00 ATOM 132 C ILE113 −2.445 13.442 6.549 1.00 0.00 0.396 9.82 4.00 ATOM 133 O ILE 113−1.349 13.096 7.003 1.00 0.00 −0.396 8.17 −17.40 ATOM 134 N ALA 114−2.619 13.927 5.320 1.00 0.00 −0.650 9.00 −17.40 ATOM 135 HN ALA 114−3.564 14.220 5.035 1.00 0.00 0.440 0.00 0.00 ATOM 136 CA ALA 114 −1.52614.061 4.358 1.00 0.00 0.158 9.40 4.00 ATOM 137 HA ALA 114 −0.556 13.9904.851 1.00 0.00 0.053 0.00 0.00 ATOM 138 CB ALA 114 −1.616 12.899 3.3191.00 0.00 −0.159 16.15 4.00 ATOM 139 HB1 ALA 114 −0.803 12.992 2.5981.00 0.00 0.053 0.00 0.00 ATOM 140 HB2 ALA 114 −1.535 11.942 3.835 1.000.00 0.053 0.00 0.00 ATOM 141 HB3 ALA 114 −2.571 12.950 2.797 1.00 0.000.053 0.00 0.00 ATOM 142 C ALA 114 −1.585 15.410 3.638 1.00 0.00 0.3969.82 4.00 ATOM 143 O ALA 114 −2.595 16.112 3.705 1.00 0.00 −0.396 8.17−17.40 ATOM 144 N CYS 115 −0.504 15.768 2.938 1.00 0.00 −0.650 9.00−17.40 ATOM 145 HN CYS 115 0.311 15.139 2.908 1.00 0.00 0.440 0.00 0.00ATOM 146 CA CYS 115 −0.459 17.042 2.211 1.00 0.00 0.158 9.40 4.00 ATOM147 HA CYS 115 −1.428 17.348 1.819 1.00 0.00 0.053 0.00 0.00 ATOM 148 CCYS 115 0.474 17.015 1.007 1.00 0.00 0.396 9.82 4.00 ATOM 149 O CYS 1150.035 16.810 −0.139 1.00 0.00 −0.396 8.17 −17.40 ATOM 150 CB CYS 115−0.048 18.162 3.182 1.00 0.00 −0.041 12.77 4.00 ATOM 151 HB1 CYS 1150.803 17.788 3.751 1.00 0.00 0.053 0.00 0.00 ATOM 152 HB2 CYS 115 −0.91018.359 3.818 1.00 0.00 0.053 0.00 0.00 ATOM 153 SG CYS 115 0.470 19.7932.539 1.00 0.00 −0.065 19.93 −6.40 ATOM 154 N ASP 116P 1.766 17.2001.268 1.00 0.00 −0.650 9.00 −17.40 ATOM 155 HN ASP 116P 2.079 17.3122.242 1.00 0.00 0.440 0.00 0.00 ATOM 156 CA ASP 116P 2.737 17.245 0.1891.00 0.00 0.158 9.40 4.00 ATOM 157 HA ASP 116P 2.249 16.867 −0.709 1.000.00 0.053 0.00 0.00 ATOM 158 CB ASP 116P 3.111 18.711 −0.106 1.00 0.00−0.336 12.77 4.00 ATOM 159 HB1 ASP 116P 2.257 19.320 −0.403 1.00 0.000.053 0.00 0.00 ATOM 160 HB2 ASP 116P 3.836 18.814 −0.913 1.00 0.000.053 0.00 0.00 ATOM 161 CG ASP 116P 3.729 19.429 1.093 1.00 0.00 0.2979.82 4.00 ATOM 162 OD1 ASP 116P 3.864 20.668 1.027 1.00 0.00 −0.534 8.17−18.95 ATOM 163 OD2 ASP 116P 4.093 18.779 2.096 1.00 0.00 −0.534 8.17−18.95 ATOM 164 C ASP 116P 4.003 16.435 0.371 1.00 0.00 0.396 9.82 4.00ATOM 165 O ASP 116P 5.038 16.772 −0.228 1.00 0.00 −0.396 8.17 −17.40ATOM 166 N ARG 117G 3.943 15.390 1.198 1.00 0.00 −0.650 9.00 −17.40 ATOM167 HN ARG 117G 3.065 15.189 1.697 1.00 0.00 0.440 0.00 0.00 ATOM 168 CAARG 117G 5.101 14.527 1.406 1.00 0.00 0.158 9.40 4.00 ATOM 169 HA ARG117G 5.955 14.953 0.879 1.00 0.00 0.053 0.00 0.00 ATOM 170 CB ARG 117G5.454 14.440 2.905 1.00 0.00 −0.106 12.77 4.00 ATOM 171 HB1 ARG 117G6.128 13.617 3.144 1.00 0.00 0.053 0.00 0.00 ATOM 172 HB2 ARG 117G 4.58514.294 3.547 1.00 0.00 0.053 0.00 0.00 ATOM 173 CG ARG 117G 6.149 15.7053.445 1.00 0.00 −0.106 12.77 4.00 ATOM 174 HG1 ARG 117G 5.526 16.5973.384 1.00 0.00 0.053 0.00 0.00 ATOM 175 HG2 ARG 117G 7.065 15.953 2.9101.00 0.00 0.053 0.00 0.00 ATOM 176 CD ARG 117G 6.560 15.589 4.939 1.000.00 0.374 12.77 4.00 ATOM 177 HD1 ARG 117G 7.067 16.479 5.310 1.00 0.000.053 0.00 0.00 ATOM 178 HD2 ARG 117G 7.240 14.758 5.128 1.00 0.00 0.0530.00 0.00 ATOM 179 NE ARG 117G 5.422 15.381 5.826 1.00 0.00 −0.819 9.00−24.67 ATOM 180 HE ARG 117G 4.617 14.851 5.461 1.00 0.00 0.407 0.00 0.00ATOM 181 CZ ARG 117G 5.354 15.831 7.077 1.00 0.00 0.796 6.95 4.00 ATOM182 NH1 ARG 117G 6.376 16.534 7.595 1.00 0.00 −0.746 9.00 −24.67 ATOM183 HH1 ARG 117G 6.323 16.882 8.563 1.00 0.00 0.407 0.00 0.00 ATOM 184HH1 ARG 117G 7.211 16.724 7.024 1.00 0.00 0.407 0.00 0.00 ATOM 185 NH2ARG 117G 4.267 15.584 7.808 1.00 0.00 −0.746 9.00 −24.67 ATOM 186 HH2ARG 117G 4.208 15.929 8.776 1.00 0.00 0.407 0.00 0.00 ATOM 187 HH2 ARG117G 3.485 15.047 7.404 1.00 0.00 0.407 0.00 0.00 ATOM 188 C ARG 117G4.783 13.136 0.856 1.00 0.00 0.396 9.82 4.00 ATOM 189 O ARG 117G 3.83212.475 1.306 1.00 0.00 −0.396 8.17 −17.40 ATOM 190 N SER 118 5.58112.692 −0.111 1.00 0.00 −0.650 9.00 −17.40 ATOM 191 HN SER 118 6.35613.288 −0.433 1.00 0.00 0.440 0.00 0.00 ATOM 192 CA SER 118 5.390 11.388−0.728 1.00 0.00 0.158 9.40 4.00 ATOM 193 HA SER 118 4.363 11.252 −1.0681.00 0.00 0.053 0.00 0.00 ATOM 194 CB SER 118 6.266 11.235 −1.983 1.000.00 0.007 12.77 4.00 ATOM 195 HB1 SER 118 5.990 11.965 −2.744 1.00 0.000.053 0.00 0.00 ATOM 196 HB2 SER 118 6.156 10.241 −2.418 1.00 0.00 0.0530.00 0.00 ATOM 197 OG SER 118 7.640 11.426 −1.672 1.00 0.00 −0.537 11.04−17.40 ATOM 198 HG SER 118 8.102 11.920 −2.449 1.00 0.00 0.424 0.00 0.00ATOM 199 C SER 118 5.696 10.269 0.236 1.00 0.00 0.396 9.82 4.00 ATOM 200O SER 118 5.278 9.133 0.007 1.00 0.00 −0.396 8.17 −17.40 ATOM 201 N THR119 6.421 10.588 1.304 1.00 0.00 −0.650 9.00 −17.40 ATOM 202 HN THR 1196.753 11.556 1.415 1.00 0.00 0.440 0.00 0.00 ATOM 203 CA THR 119 6.7569.602 2.318 1.00 0.00 0.158 9.40 4.00 ATOM 204 HA THR 119 7.211 8.7141.878 1.00 0.00 0.053 0.00 0.00 ATOM 205 CB THR 119 7.826 10.147 3.3001.00 0.00 0.060 9.40 4.00 ATOM 206 HB THR 119 7.958 9.460 4.136 1.000.00 0.053 0.00 0.00 ATOM 207 OG1 THR 119 7.413 11.418 3.813 1.00 0.00−0.537 11.04 −17.40 ATOM 208 HG1 THR 119 8.175 12.100 3.696 1.00 0.000.424 0.00 0.00 ATOM 209 CG2 THR 119 9.167 10.310 2.589 1.00 0.00 −0.15916.15 4.00 ATOM 210 HG2 THR 119 9.907 10.693 3.291 1.00 0.00 0.053 0.000.00 ATOM 211 HG2 THR 119 9.495 9.343 2.206 1.00 0.00 0.053 0.00 0.00ATOM 212 HG2 THR 119 9.056 11.009 1.760 1.00 0.00 0.053 0.00 0.00 ATOM213 C THR 119 5.508 9.142 3.092 1.00 0.00 0.396 9.82 4.00 ATOM 214 O THR119 5.593 8.372 4.060 1.00 0.00 −0.396 8.17 −17.40 ATOM 215 N VAL 1204.342 9.636 2.685 1.00 0.00 −0.650 9.00 −17.40 ATOM 216 HN VAL 120 4.31010.347 1.941 1.00 0.00 0.440 0.00 0.00 ATOM 217 CA VAL 120 3.117 9.1643.297 1.00 0.00 0.158 9.40 4.00 ATOM 218 HA VAL 120 3.126 9.327 4.3741.00 0.00 0.053 0.00 0.00 ATOM 219 CB VAL 120 1.871 9.876 2.703 1.000.00 −0.053 9.40 4.00 ATOM 220 HB VAL 120 1.914 10.944 2.914 1.00 0.000.053 0.00 0.00 ATOM 221 CG1 VAL 120 1.823 9.673 1.187 1.00 0.00 −0.15916.15 4.00 ATOM 222 HG1 VAL 120 0.945 10.176 0.780 1.00 0.00 0.053 0.000.00 ATOM 223 HG1 VAL 120 2.722 10.090 0.735 1.00 0.00 0.053 0.00 0.00ATOM 224 HG1 VAL 120 1.766 8.607 0.964 1.00 0.00 0.053 0.00 0.00 ATOM225 CG2 VAL 120 0.596 9.324 3.360 1.00 0.00 −0.159 16.15 4.00 ATOM 226HG2 VAL 120 −0.276 9.825 2.940 1.00 0.00 0.053 0.00 0.00 ATOM 227 HG2VAL 120 0.523 8.252 3.171 1.00 0.00 0.053 0.00 0.00 ATOM 228 HG2 VAL 1200.634 9.501 4.435 1.00 0.00 0.053 0.00 0.00 ATOM 229 C VAL 120 3.1177.657 2.937 1.00 0.00 0.396 9.82 4.00 ATOM 230 O VAL 120 2.421 6.8523.557 1.00 0.00 −0.396 8.17 −17.40 ATOM 231 N ARG 121G 3.929 7.294 1.9351.00 0.00 −0.650 9.00 −17.40 ATOM 232 HN ARG 121G 4.469 8.023 1.448 1.000.00 0.440 0.00 0.00 ATOM 233 CA ARG 121G 4.080 5.898 1.503 1.00 0.000.158 9.40 4.00 ATOM 234 HA ARG 121G 3.131 5.530 1.113 1.00 0.00 0.0530.00 0.00 ATOM 235 CB ARG 121G 5.142 5.783 0.382 1.00 0.00 −0.106 12.774.00 ATOM 236 HB1 ARG 121G 6.087 6.162 0.768 1.00 0.00 0.053 0.00 0.00ATOM 237 HB2 ARG 121G 4.806 6.377 −0.467 1.00 0.00 0.053 0.00 0.00 ATOM238 CG ARG 121G 5.389 4.348 −0.123 1.00 0.00 −0.106 12.77 4.00 ATOM 239HG1 ARG 121G 4.502 3.908 −0.580 1.00 0.00 0.053 0.00 0.00 ATOM 240 HG2ARG 121G 5.689 3.669 0.674 1.00 0.00 0.053 0.00 0.00 ATOM 241 CD ARG121G 6.506 4.281 −1.192 1.00 0.00 0.374 12.77 4.00 ATOM 242 HD1 ARG 121G6.758 3.261 −1.484 1.00 0.00 0.053 0.00 0.00 ATOM 243 HD2 ARG 121G 7.4414.731 −0.862 1.00 0.00 0.053 0.00 0.00 ATOM 244 NE ARG 121G 6.155 4.968−2.430 1.00 0.00 −0.819 9.00 −24.67 ATOM 245 HE ARG 121G 6.554 5.904−2.586 1.00 0.00 0.407 0.00 0.00 ATOM 246 CZ ARG 121G 5.358 4.474 −3.3711.00 0.00 0.796 6.95 4.00 ATOM 247 NH1 ARG 121G 4.818 3.265 −3.225 1.000.00 −0.746 9.00 −24.67 ATOM 248 HH1 ARG 121G 4.200 2.885 −3.957 1.000.00 0.407 0.00 0.00 ATOM 249 HH1 ARG 121G 5.018 2.710 −2.381 1.00 0.000.407 0.00 0.00 ATOM 250 NH2 ARG 121G 5.101 5.191 −4.463 1.00 0.00−0.746 9.00 −24.67 ATOM 251 HH2 ARG 121G 4.483 4.811 −5.195 1.00 0.000.407 0.00 0.00 ATOM 252 HH2 ARG 121G 5.519 6.125 −4.576 1.00 0.00 0.4070.00 0.00 ATOM 253 C ARG 121G 4.507 5.033 2.694 1.00 0.00 0.396 9.824.00 ATOM 254 O ARG 121G 3.917 3.990 2.969 1.00 0.00 −0.396 8.17 −17.40ATOM 255 N ARG 122G 5.532 5.476 3.410 1.00 0.00 −0.650 9.00 −17.40 ATOM256 HN ARG 122G 5.989 6.360 3.148 1.00 0.00 0.440 0.00 0.00 ATOM 257 CAARG 122G 6.017 4.732 4.557 1.00 0.00 0.158 9.40 4.00 ATOM 258 HA ARG122G 6.354 3.739 4.258 1.00 0.00 0.053 0.00 0.00 ATOM 259 CB ARG 122G7.234 5.443 5.156 1.00 0.00 −0.106 12.77 4.00 ATOM 260 HB1 ARG 122G6.938 6.463 5.402 1.00 0.00 0.053 0.00 0.00 ATOM 261 HB2 ARG 122G 8.0275.435 4.409 1.00 0.00 0.053 0.00 0.00 ATOM 262 CG ARG 122G 7.804 4.8276.418 1.00 0.00 −0.106 12.77 4.00 ATOM 263 HG1 ARG 122G 8.079 3.7886.233 1.00 0.00 0.053 0.00 0.00 ATOM 264 HG2 ARG 122G 7.062 4.860 7.2161.00 0.00 0.053 0.00 0.00 ATOM 265 CD ARG 122G 9.047 5.601 6.861 1.000.00 0.374 12.77 4.00 ATOM 266 HD1 ARG 122G 8.840 6.670 6.912 1.00 0.000.053 0.00 0.00 ATOM 267 HD2 ARG 122G 9.868 5.448 6.161 1.00 0.00 0.0530.00 0.00 ATOM 268 NE ARG 122G 9.490 5.161 8.184 1.00 0.00 −0.819 9.00−24.67 ATOM 269 HE ARG 122G 8.889 4.495 8.692 1.00 0.00 0.407 0.00 0.00ATOM 270 CZ ARG 122G 10.614 5.558 8.780 1.00 0.00 0.796 6.95 4.00 ATOM271 NH1 ARG 122G 11.429 6.408 8.175 1.00 0.00 −0.746 9.00 −24.67 ATOM272 HH1 ARG 122G 12.296 6.710 8.641 1.00 0.00 0.407 0.00 0.00 ATOM 273HH1 ARG 122G 11.196 6.766 7.238 1.00 0.00 0.407 0.00 0.00 ATOM 274 NH2ARG 122G 10.914 5.111 9.994 1.00 0.00 −0.746 9.00 −24.67 ATOM 275 HH2ARG 122G 11.782 5.417 10.455 1.00 0.00 0.407 0.00 0.00 ATOM 276 HH2 ARG122G 10.278 4.458 10.474 1.00 0.00 0.407 0.00 0.00 ATOM 277 C ARG 122G4.920 4.568 5.594 1.00 0.00 0.396 9.82 4.00 ATOM 278 O ARG 122G 4.7803.495 6.191 1.00 0.00 −0.396 8.17 −17.40 ATOM 279 N CYSH 123S 4.1415.628 5.811 1.00 0.00 −0.65 9.00 −17.40 ATOM 280 HN CYSH 123S 4.3136.497 5.286 1.00 0.00 0.44 0.00 0.00 ATOM 281 CA CYSH 123S 3.053 5.5826.773 1.00 0.00 0.15 9.40 4.00 ATOM 282 HA CYSH 123S 3.446 5.330 7.7581.00 0.00 0.05 0.00 0.00 ATOM 283 CB CYSH 123S 2.374 6.958 6.867 1.000.00 −0.04 12.77 4.00 ATOM 284 HB1 CYSH 123S 2.053 7.247 5.866 1.00 0.000.05 0.00 0.00 ATOM 285 HB2 CYSH 123S 3.100 7.668 7.261 1.00 0.00 0.050.00 0.00 ATOM 286 SG CYSH 123S 0.913 7.019 7.945 1.00 0.00 −0.25 19.93−6.40 ATOM 287 HG CYSH 123S 0.595 8.296 8.196 1.00 0.00 0.19 0.00 0.00ATOM 288 C CYSH 123S 2.041 4.526 6.350 1.00 0.00 0.39 9.82 4.00 ATOM 289O CYSH 123S 1.714 3.631 7.136 1.00 0.00 −0.39 8.17 −17.40 ATOM 290 N LEU124 1.573 4.609 5.102 1.00 0.00 −0.650 9.00 −17.40 ATOM 291 HN LEU 1241.922 5.348 4.475 1.00 0.00 0.440 0.00 0.00 ATOM 292 CA LEU 124 0.5753.667 4.616 1.00 0.00 0.158 9.40 4.00 ATOM 293 HA LEU 124 −0.315 3.6285.243 1.00 0.00 0.053 0.00 0.00 ATOM 294 CB LEU 124 0.013 4.109 3.2451.00 0.00 −0.106 12.77 4.00 ATOM 295 HB1 LEU 124 −0.630 3.307 2.883 1.000.00 0.053 0.00 0.00 ATOM 296 HB2 LEU 124 −0.862 4.269 2.581 1.00 0.000.053 0.00 0.00 ATOM 297 CG LEU 124 −0.836 5.409 3.190 1.00 0.00 −0.0539.40 4.00 ATOM 298 HG LEU 124 −0.242 6.257 3.529 1.00 0.00 0.053 0.000.00 ATOM 299 CD1 LEU 124 −1.300 5.672 1.758 1.00 0.00 −0.159 16.15 4.00ATOM 300 HD1 LEU 124 −1.894 6.585 1.730 1.00 0.00 0.053 0.00 0.00 ATOM301 HD1 LEU 124 −0.431 5.784 1.109 1.00 0.00 0.053 0.00 0.00 ATOM 302HD1 LEU 124 −1.905 4.834 1.412 1.00 0.00 0.053 0.00 0.00 ATOM 303 CD2LEU 124 −2.062 5.280 4.106 1.00 0.00 −0.159 16.15 4.00 ATOM 304 HD2 LEU124 −2.649 6.197 4.059 1.00 0.00 0.053 0.00 0.00 ATOM 305 HD2 LEU 124−2.674 4.439 3.778 1.00 0.00 0.053 0.00 0.00 ATOM 306 HD2 LEU 124 −1.7335.111 5.131 1.00 0.00 0.053 0.00 0.00 ATOM 307 C LEU 124 1.093 2.2324.545 1.00 0.00 0.396 9.82 4.00 ATOM 308 O LEU 124 0.364 1.306 4.8911.00 0.00 −0.396 8.17 −17.40 ATOM 309 N ASP 125P 2.342 2.028 4.124 1.000.00 −0.650 9.00 −17.40 ATOM 310 HN ASP 125P 2.940 2.820 3.852 1.00 0.000.440 0.00 0.00 ATOM 311 CA ASP 125P 2.845 0.656 4.056 1.00 0.00 0.1589.40 4.00 ATOM 312 HA ASP 125P 2.300 0.058 3.324 1.00 0.00 0.053 0.000.00 ATOM 313 CB ASP 125P 4.306 0.599 3.585 1.00 0.00 −0.336 12.77 4.00ATOM 314 HB1 ASP 125P 4.748 −0.390 3.701 1.00 0.00 0.053 0.00 0.00 ATOM315 HB2 ASP 125P 4.953 1.283 4.134 1.00 0.00 0.053 0.00 0.00 ATOM 316 CGASP 125P 4.466 0.961 2.110 1.00 0.00 0.297 9.82 4.00 ATOM 317 OD1 ASP125P 3.486 0.881 1.331 1.00 0.00 −0.534 8.17 −18.95 ATOM 318 OD2 ASP125P 5.596 1.314 1.724 1.00 0.00 −0.534 8.17 −18.95 ATOM 319 C ASP 125P2.722 −0.064 5.397 1.00 0.00 0.396 9.82 4.00 ATOM 320 O ASP 125P 2.187−1.171 5.449 1.00 0.00 −0.396 8.17 −17.40 ATOM 321 N LYS 126S 3.1750.578 6.474 1.00 0.00 −0.650 9.00 −17.40 ATOM 322 HN LYS 126S 3.5681.524 6.368 1.00 0.00 0.440 0.00 0.00 ATOM 323 CA LYS 126S 3.125 −0.0357.806 1.00 0.00 0.158 9.40 4.00 ATOM 324 HA LYS 126S 3.619 −1.005 7.7541.00 0.00 0.053 0.00 0.00 ATOM 325 CB LYS 126S 3.918 0.808 8.802 1.000.00 −0.106 12.77 4.00 ATOM 326 HB1 LYS 126S 3.717 0.430 9.804 1.00 0.000.053 0.00 0.00 ATOM 327 HB2 LYS 126S 3.591 1.843 8.708 1.00 0.00 0.0530.00 0.00 ATOM 328 CG LYS 126S 5.425 0.781 8.594 1.00 0.00 −0.106 12.774.00 ATOM 329 HG1 LYS 126S 5.915 1.455 9.296 1.00 0.00 0.053 0.00 0.00ATOM 330 HG2 LYS 126S 5.671 1.093 7.579 1.00 0.00 0.053 0.00 0.00 ATOM331 CD LYS 126S 5.965 −0.632 8.815 1.00 0.00 0.106 12.77 4.00 ATOM 332HD1 LYS 126S 5.570 −1.337 8.083 1.00 0.00 0.053 0.00 0.00 ATOM 333 HD2LYS 126S 5.704 −1.017 9.800 1.00 0.00 0.053 0.00 0.00 ATOM 334 CE LYS126S 7.486 −0.684 8.706 1.00 0.00 0.099 12.77 4.00 ATOM 335 HE1 LYS 126S7.899 −1.672 8.907 1.00 0.00 0.053 0.00 0.00 ATOM 336 HE2 LYS 126S 7.991−0.012 9.400 1.00 0.00 0.053 0.00 0.00 ATOM 337 NZ LYS 126S 7.996 −0.3107.351 1.00 0.00 −0.045 13.25 −39.20 ATOM 338 HZ1 LYS 126S 9.024 −0.3647.343 1.00 0.00 0.280 0.00 0.00 ATOM 339 HZ2 LYS 126S 7.613 −0.958 6.6481.00 0.00 0.280 0.00 0.00 ATOM 340 HZ3 LYS 126S 7.702 0.651 7.126 1.000.00 0.280 0.00 0.00 ATOM 341 C LYS 126S 1.713 −0.265 8.347 1.00 0.000.396 9.82 4.00 ATOM 342 O LYS 126S 1.438 −1.311 8.938 1.00 0.00 −0.3968.17 −17.40 ATOM 343 N LEU 127 0.817 0.703 8.150 1.00 0.00 −0.650 9.00−17.40 ATOM 344 HN LEU 127 1.099 1.562 7.657 1.00 0.00 0.440 0.00 0.00ATOM 345 CA LEU 127 −0.562 0.564 8.622 1.00 0.00 0.158 9.40 4.00 ATOM346 HA LEU 127 −0.576 0.405 9.700 1.00 0.00 0.053 0.00 0.00 ATOM 347 CBLEU 127 −1.382 1.816 8.290 1.00 0.00 −0.106 12.77 4.00 ATOM 348 HB1 LEU127 −2.432 1.527 8.330 1.00 0.00 0.053 0.00 0.00 ATOM 349 HB2 LEU 127−1.085 2.133 7.290 1.00 0.00 0.053 0.00 0.00 ATOM 350 CG LEU 127 −1.2613.054 9.168 1.00 0.00 −0.053 9.40 4.00 ATOM 351 HG LEU 127 −0.208 3.2669.356 1.00 0.00 0.053 0.00 0.00 ATOM 352 CD1 LEU 127 −1.904 4.254 8.4571.00 0.00 −0.159 16.15 4.00 ATOM 353 HD1 LEU 127 −1.816 5.139 9.086 1.000.00 0.053 0.00 0.00 ATOM 354 HD1 LEU 127 −1.395 4.430 7.509 1.00 0.000.053 0.00 0.00 ATOM 355 HD1 LEU 127 −2.957 4.044 8.269 1.00 0.00 0.0530.00 0.00 ATOM 356 CD2 LEU 127 −1.950 2.806 10.483 1.00 0.00 −0.15916.15 4.00 ATOM 357 HD2 LEU 127 −1.863 3.692 11.112 1.00 0.00 0.053 0.000.00 ATOM 358 HD2 LEU 127 −3.003 2.587 10.306 1.00 0.00 0.053 0.00 0.00ATOM 359 HD2 LEU 127 −1.482 1.958 10.984 1.00 0.00 0.053 0.00 0.00 ATOM360 C LEU 127 −1.230 −0.620 7.946 1.00 0.00 0.396 9.82 4.00 ATOM 361 OLEU 127 −1.886 −1.433 8.583 1.00 0.00 −0.396 8.17 −17.40 ATOM 362 N LEU128 −1.076 −0.678 6.631 1.00 0.00 −0.650 9.00 −17.40 ATOM 363 HN LEU 128−0.515 0.048 6.164 1.00 0.00 0.440 0.00 0.00 ATOM 364 CA LEU 128 −1.668−1.726 5.828 1.00 0.00 0.158 9.40 4.00 ATOM 365 HA LEU 128 −2.732 −1.8236.040 1.00 0.00 0.053 0.00 0.00 ATOM 366 CB LEU 128 −1.530 −1.363 4.3401.00 0.00 −0.106 12.77 4.00 ATOM 367 HB1 LEU 128 −1.697 −2.265 3.7521.00 0.00 0.053 0.00 0.00 ATOM 368 HB2 LEU 128 −0.523 −0.977 4.175 1.000.00 0.053 0.00 0.00 ATOM 369 CG LEU 128 −2.513 −0.306 3.848 1.00 0.00−0.053 9.40 4.00 ATOM 370 HG LEU 128 −2.493 0.571 4.494 1.00 0.00 0.0530.00 0.00 ATOM 371 CD1 LEU 128 −2.157 0.149 2.405 1.00 0.00 −0.159 16.154.00 ATOM 372 HD1 LEU 128 −2.871 0.903 2.074 1.00 0.00 0.053 0.00 0.00ATOM 373 HD1 LEU 128 −1.152 0.571 2.394 1.00 0.00 0.053 0.00 0.00 ATOM374 HD1 LEU 128 −2.197 −0.708 1.733 1.00 0.00 0.053 0.00 0.00 ATOM 375CD2 LEU 128 −3.914 −0.930 3.87S 1.00 0.00 −0.159 16.15 4.00 ATOM 376 HD2LEU 128 −4.644 −0.199 3.528 1.00 0.00 0.053 0.00 0.00 ATOM 377 HD2 LEU128 −3.936 −1.803 3.222 1.00 0.00 0.053 0.00 0.00 ATOM 378 HD2 LEU 128−4.158 −1.231 4.893 1.00 0.00 0.053 0.00 0.00 ATOM 379 C LEU 128 −1.009−3.061 6.112 1.00 0.00 0.396 9.82 4.00 ATOM 380 O LEU 128 −1.651 −4.1036.040 1.00 0.00 −0.396 8.17 −17.40 ATOM 381 N HIS 129S 0.279 −3.0326.438 1.00 0.00 −0.650 9.00 −17.40 ATOM 382 HN HIS 129S 0.775 −2.1316.488 1.00 0.00 0.440 0.00 0.00 ATOM 383 CA HIS 129S 0.989 −4.268 6.7241.00 0.00 0.158 9.40 4.00 ATOM 384 HA HIS 129S 0.843 −4.998 5.927 1.000.00 0.053 0.00 0.00 ATOM 385 CB HIS 129S 2.490 −4.008 6.821 1.00 0.00−0.106 12.77 4.00 ATOM 386 HB1 HIS 129S 2.757 −3.280 7.587 1.00 0.000.053 0.00 0.00 ATOM 387 HB2 HIS 129S 2.926 −3.622 5.899 1.00 0.00 0.0530.00 0.00 ATOM 388 CG HIS 129S 3.290 −5.231 7.149 1.00 0.00 −0.050 7.260.60 ATOM 389 CD2 HIS 129S 3.763 −5.694 8.332 1.00 0.00 −0.177 10.800.60 ATOM 390 HD2 HIS 129S 3.681 −5.199 9.300 1.00 0.00 0.127 0.00 0.00ATOM 391 ND1 HIS 129S 3.626 −6.178 6.205 1.00 0.00 0.207 9.25 −17.40ATOM 392 HD1 HIS 129S 3.409 −6.120 5.199 1.00 0.00 0.393 0.00 0.00 ATOM393 CE1 HIS 129S 4.270 −7.172 6.792 1.00 0.00 −0.227 10.80 0.60 ATOM 394HE1 HIS 129S 4.657 −8.062 6.295 1.00 0.00 0.127 0.00 0.00 ATOM 395 NE2HIS 129S 4.365 −6.904 8.082 1.00 0.00 0.207 9.25 −17.40 ATOM 396 HE2 HIS129S 4.817 −7.504 8.786 1.00 0.00 0.393 0.00 0.00 ATOM 397 C HIS 129S0.499 −4.895 8.026 1.00 0.00 0.396 9.82 4.00 ATOM 398 O HIS 129S 0.314−6.103 8.113 1.00 0.00 −0.396 8.17 −17.40 ATOM 399 N TYR 130 0.274−4.058 9.030 1.00 0.00 −0.650 9.00 −17.40 ATOM 400 HN TYR 130 0.410−3.048 8.881 1.00 0.00 0.440 0.00 0.00 ATOM 401 CA TYR 130 −0.160 −4.52810.335 1.00 0.00 0.158 9.40 4.00 ATOM 402 HA TYR 130 0.261 −5.521 10.4891.00 0.00 0.053 0.00 0.00 ATOM 403 CB TYR 130 0.428 −3.609 11.409 1.000.00 −0.106 12.77 4.00 ATOM 404 HB1 TYR 130 0.014 −3.798 12.399 1.000.00 0.053 0.00 0.00 ATOM 405 HB2 TYR 130 0.247 −2.553 11.206 1.00 0.000.053 0.00 0.00 ATOM 406 CG TYR 130 1.925 −3.755 11.549 1.00 0.00 0.0007.26 0.60 ATOM 407 CD1 TYR 130 2.754 −2.635 11.637 1.00 0.00 −0.12710.80 0.60 ATOM 408 HD1 TYR 130 2.313 −1.638 11.616 1.00 0.00 0.127 0.000.00 ATOM 409 CE1 TYR 130 4.137 −2.772 11.751 1.00 0.00 −0.127 10.800.60 ATOM 410 HE1 TYR 130 4.773 −1.889 11.814 1.00 0.00 0.127 0.00 0.00ATOM 411 CD2 TYR 130 2.512 −5.017 11.582 1.00 0.00 −0.127 10.80 0.60ATOM 412 HD2 TYR 130 1.880 −5.903 11.516 1.00 0.00 0.127 0.00 0.00 ATOM413 CE2 TYR 130 3.888 −5.166 11.697 1.00 0.00 −0.127 10.80 0.60 ATOM 414HE2 TYR 130 4.330 −6.161 11.719 1.00 0.00 0.127 0.00 0.00 ATOM 415 CZTYR 130 4.696 −4.042 11.783 1.00 0.00 0.026 7.26 0.60 ATOM 416 OH TYR130 6.063 −4.202 11.934 1.00 0.00 −0.451 10.94 −17.40 ATOM 417 HH TYR130 6.290 −4.291 12.934 1.00 0.00 0.424 0.00 0.00 ATOM 418 C TYR 130−1.668 −4.647 10.541 1.00 0.00 0.396 9.82 4.00 ATOM 419 O TYR 130 −2.106−5.329 11.453 1.00 0.00 −0.396 8.17 −17.40 ATOM 420 N ARG 131G −2.456−3.981 9.710 1.00 0.00 −0.650 9.00 −17.40 ATOM 421 HN ARG 131G −2.035−3.433 8.946 1.00 0.00 0.440 0.00 0.00 ATOM 422 CA ARG 131G −3.913−4.008 9.856 1.00 0.00 0.158 9.40 4.00 ATOM 423 HA ARG 131G −4.240−3.479 10.751 1.00 0.00 0.053 0.00 0.00 ATOM 424 CB ARG 131G −4.565−3.274 8.670 1.00 0.00 −0.106 12.77 4.00 ATOM 425 HB1 ARG 131G −4.361−3.759 7.715 1.00 0.00 0.053 0.00 0.00 ATOM 426 HB2 ARG 131G −4.214−2.246 8.570 1.00 0.00 0.053 0.00 0.00 ATOM 427 CG ARG 131G −6.069−3.197 8.793 1.00 0.00 −0.106 12.77 4.00 ATOM 428 HG1 ARG 131G −6.406−2.929 9.794 1.00 0.00 0.053 0.00 0.00 ATOM 429 HG2 ARG 131G −6.568−4.137 8.560 1.00 0.00 0.053 0.00 0.00 ATOM 430 CD ARG 131G −6.696−2.166 7.866 1.00 0.00 0.374 12.77 4.00 ATOM 431 HD1 ARG 131G −6.267−1.170 7.986 1.00 0.00 0.053 0.00 0.00 ATOM 432 HD2 ARG 131G −7.768−2.048 8.024 1.00 0.00 0.053 0.00 0.00 ATOM 433 NE ARG 131G −6.537−2.499 6.455 1.00 0.00 −0.819 9.00 −24.67 ATOM 434 HE ARG 131G −5.853−3.225 6.196 1.00 0.00 0.407 0.00 0.00 ATOM 435 CZ ARG 131G −7.231−1.911 5.487 1.00 0.00 0.796 6.95 4.00 ATOM 436 NH1 ARG 131G −8.125−0.979 5.800 1.00 0.00 −0.746 9.00 −24.67 ATOM 437 HH1 ARG 131G −8.668−0.516 5.057 1.00 0.00 0.407 0.00 0.00 ATOM 438 HH1 ARG 131G −8.274−0.719 6.785 1.00 0.00 0.407 0.00 0.00 ATOM 439 NH2 ARG 131G −7.040−2.253 4.218 1.00 0.00 −0.746 9.00 −24.67 ATOM 440 HH2 ARG 131G −7.582−1.792 3.473 1.00 0.00 0.407 0.00 0.00 ATOM 441 HH2 ARG 131G −6.349−2.978 3.978 1.00 0.00 0.407 0.00 0.00 ATOM 442 C ARG 131G −4.449 −5.4429.960 1.00 0.00 0.396 9.82 4.00 ATOM 443 O ARG 131G −4.204 −6.262 9.0841.00 0.00 −0.396 8.17 −17.40 ATOM 444 N PRO 132 −5.162 −5.774 11.0541.00 0.00 −0.422 9.00 −17.40 ATOM 445 CD PRO 132 −5.111 −5.140 12.3821.00 0.00 0.105 12.77 4.00 ATOM 446 HD1 PRO 132 −5.405 −4.091 12.3321.00 0.00 0.053 0.00 0.00 ATOM 447 HD2 PRO 132 −4.105 −5.180 12.801 1.000.00 0.053 0.00 0.00 ATOM 448 CA PRO 132 −5.679 −7.150 11.160 1.00 0.000.158 9.40 4.00 ATOM 449 HA PRO 132 −4.945 −7.820 10.713 1.00 0.00 0.0530.00 0.00 ATOM 450 CB PRO 132 −5.780 −7.361 12.670 1.00 0.00 −0.10612.77 4.00 ATOM 451 HB1 PRO 132 −4.843 −7.740 13.078 1.00 0.00 0.0530.00 0.00 ATOM 452 HB2 PRO 132 −6.563 −8.077 12.916 1.00 0.00 0.053 0.000.00 ATOM 453 CG PRO 132 −6.099 −5.976 13.177 1.00 0.00 −0.106 12.774.00 ATOM 454 HG1 PRO 132 −5.945 −5.897 14.253 1.00 0.00 0.053 0.00 0.00ATOM 455 HG2 PRO 132 −7.135 −5.704 12.977 1.00 0.00 0.053 0.00 0.00 ATOM456 C PRO 132 −7.012 −7.409 10.461 1.00 0.00 0.396 9.82 4.00 ATOM 457 OPRO 132 −7.433 −8.553 10.307 1.00 0.00 −0.396 8.17 −17.40 ATOM 458 N SER133 −7.676 −6.338 10.041 1.00 0.00 −0.650 9.00 −17.40 ATOM 459 HN SER133 −7.263 −5.404 10.179 1.00 0.00 0.440 0.00 0.00 ATOM 460 CA SER 133−8.967 −6.453 9.393 1.00 0.00 0.158 9.40 4.00 ATOM 461 HA SER 133 −8.961−7.269 8.671 1.00 0.00 0.053 0.00 0.00 ATOM 462 CB SER 133 −10.045−6.720 10.441 1.00 0.00 0.007 12.77 4.00 ATOM 463 HB1 SER 133 −9.905−6.092 11.321 1.00 0.00 0.053 0.00 0.00 ATOM 464 HB2 SER 133 −10.027−7.758 10.771 1.00 0.00 0.053 0.00 0.00 ATOM 465 OG SER 133 −11.342−6.455 9.926 1.00 0.00 −0.537 11.04 −17.40 ATOM 466 HG SER 133 −11.474−5.437 9.835 1.00 0.00 0.424 0.00 0.00 ATOM 467 C SER 133 −9.309 −5.1788.665 1.00 0.00 0.396 9.82 4.00 ATOM 468 O SER 133 −9.390 −4.121 9.2911.00 0.00 −0.396 8.17 −17.40 ATOM 469 N ALA 134 −9.540 −5.286 7.356 1.000.00 −0.650 9.00 −17.40 ATOM 470 HN ALA 134 −9.464 −6.209 6.905 1.000.00 0.440 0.00 0.00 ATOM 471 CA ALA 134 −9.895 −4.130 6.554 1.00 0.000.158 9.40 4.00 ATOM 472 HA ALA 134 −9.159 −3.337 6.691 1.00 0.00 0.0530.00 0.00 ATOM 473 CB ALA 134 −9.911 −4.507 5.077 1.00 0.00 −0.159 16.154.00 ATOM 474 HB1 ALA 134 −10.178 −3.634 4.481 1.00 0.00 0.053 0.00 0.00ATOM 475 HB2 ALA 134 −8.923 −4.859 4.780 1.00 0.00 0.053 0.00 0.00 ATOM476 HB3 ALA 134 −10.643 −5.297 4.911 1.00 0.00 0.053 0.00 0.00 ATOM 477C ALA 134 −11.265 −3.605 6.967 1.00 0.00 0.396 9.82 4.00 ATOM 478 O ALA134 −11.490 −2.396 6.998 1.00 0.00 −0.396 8.17 −17.40 ATOM 479 N GLU 135−12.182 −4.517 7.287 1.00 0.00 −0.650 9.00 −17.40 ATOM 480 HN GLU 135−11.938 −5.517 7.253 1.00 0.00 0.440 0.00 0.00 ATOM 481 CA GLU 135−13.525 −4.115 7.684 1.00 0.00 0.158 9.40 4.00 ATOM 482 HA GLU 135−13.996 −3.439 6.970 1.00 0.00 0.053 0.00 0.00 ATOM 483 CB GLU 135−14.479 −5.321 7.735 1.00 0.00 −0.106 12.77 4.00 ATOM 484 HB1 GLU 135−15.124 −5.277 6.857 1.00 0.00 0.053 0.00 0.00 ATOM 485 HB2 GLU 135−15.064 −5.249 8.651 1.00 0.00 0.053 0.00 0.00 ATOM 486 CG GLU 135−13.803 −6.693 7.734 1.00 0.00 −0.106 12.77 4.00 ATOM 487 HG1 GLU 135−14.487 −7.498 8.001 1.00 0.00 0.053 0.00 0.00 ATOM 488 HG2 GLU 135−12.974 −6.753 8.439 1.00 0.00 0.053 0.00 0.00 ATOM 489 CD GLU 135−13.229 −7.061 6.377 1.00 0.00 0.399 9.82 4.00 ATOM 490 OE1 GLU 135−14.006 −7.070 5.398 1.00 0.00 −0.396 8.17 −18.95 ATOM 491 OE2 GLU 135−12.008 −7.341 6.285 1.00 0.00 −0.427 8.17 −18.95 ATOM 492 HE2 GLU 135−11.779 −7.566 5.306 1.00 0.00 0.424 0.00 0.00 ATOM 493 C GLU 135−13.558 −3.390 9.021 1.00 0.00 0.396 9.82 4.00 ATOM 494 O GLU 135−14.308 −2.436 9.186 1.00 0.00 −0.396 8.17 −17.40 ATOM 495 N LEU 136−12.747 −3.836 9.974 1.00 0.00 −0.650 9.00 −17.40 ATOM 496 HN LEU 136−12.131 −4.640 9.785 1.00 0.00 0.440 0.00 0.00 ATOM 497 CA LEU 136−12.720 −3.198 11.284 1.00 0.00 0.158 9.40 4.00 ATOM 498 HA LEU 136−13.714 −2.976 11.671 1.00 0.00 0.053 0.00 0.00 ATOM 499 CB LEU 136−12.092 −4.133 12.316 1.00 0.00 −0.106 12.77 4.00 ATOM 500 HB1 LEU 136−11.976 −3.666 13.294 1.00 0.00 0.053 0.00 0.00 ATOM 501 HB2 LEU 136−11.097 −4.473 12.028 1.00 0.00 0.053 0.00 0.00 ATOM 502 CG LEU 136−12.920 −5.403 12.550 1.00 0.00 −0.053 9.40 4.00 ATOM 503 HG LEU 136−12.902 −6.021 11.652 1.00 0.00 0.053 0.00 0.00 ATOM 504 CD1 LEU 136−12.332 −6.188 13.716 1.00 0.00 −0.159 16.15 4.00 ATOM 505 HD1 LEU 136−12.921 −7.090 13.881 1.00 0.00 0.053 0.00 0.00 ATOM 506 HD1 LEU 136−11.302 −6.463 13.486 1.00 0.00 0.053 0.00 0.00 ATOM 507 HD1 LEU 136−12.350 −5.572 14.615 1.00 0.00 0.053 0.00 0.00 ATOM 508 CD2 LEU 136−14.377 −5.019 12.849 1.00 0.00, −0.159 16.15 4.00 ATOM 509 HD2 LEU 136−14.964 −5.922 13.015 1.00 0.00 0.053 0.00 0.00 ATOM 510 HD2 LEU 136−14.412 −4.393 13.741 1.00 0.00 0.053 0.00 0.00 ATOM 511 HD2 LEU 136−14.789 −4.468 12.003 1.00 0.00 0.053 0.00 0.00 ATOM 512 C LEU 136−11.974 −1.873 11.285 1.00 0.00 0.396 9.82 4.00 ATOM 513 O LEU 136−12.360 −0.937 12.003 1.00 0.00 −0.396 8.17 −17.40 ATOM 514 N PHE 137−10.911 −1.803 10.482 1.00 0.00 −0.650 9.00 −17.40 ATOM 515 HN PHE 137−10.660 −2.625 9.915 1.00 0.00 0.440 0.00 0.00 ATOM 516 CA PHE 137−10.093 −0.601 10.380 1.00 0.00 0.158 9.40 4.00 ATOM 517 HA PHE 137−10.543 0.168 11.007 1.00 0.00 0.053 0.00 0.00 ATOM 518 CB PHE 137−8.681 −0.861 10.920 1.00 0.00 −0.106 12.77 4.00 ATOM 519 HB1 PHE 137−8.017 0.000 10.841 1.00 0.00 0.053 0.00 0.00 ATOM 520 HB2 PHE 137−8.158 −1.667 10.406 1.00 0.00 0.053 0.00 0.00 ATOM 521 CG PHE 137−8.652 −1.240 12.365 1.00 0.00 0.000 7.26 0.60 ATOM 522 CD1 PHE 137−8.659 −2.573 12.743 1.00 0.00 −0.127 10.80 0.60 ATOM 523 HD1 PHE 137−8.659 −3.350 11.978 1.00 0.00 0.127 0.00 0.00 ATOM 524 CD2 PHE 137−8.650 −0.254 13.355 1.00 0.00 −0.127 10.80 0.60 ATOM 525 HD2 PHE 137−8.644 0.798 13.070 1.00 0.00 0.127 0.00 0.00 ATOM 526 CE1 PHE 137−8.665 −2.931 14.089 1.00 0.00 −0.127 10.80 0.60 ATOM 527 HE1 PHE 137−8.671 −3.983 14.374 1.00 0.00 0.127 0.00 0.00 ATOM 528 CE2 PHE 137−8.655 −0.606 14.706 1.00 0.00 −0.127 10.80 0.60 ATOM 529 HE2 PHE 137−8.652 0.168 15.473 1.00 0.00 0.127 0.00 0.00 ATOM 530 CZ PHE 137 −8.663−1.945 15.068 1.00 0.00 −0.127 10.80 0.60 ATOM 531 HZ PHE 137 −8.667−2.224 16.121 1.00 0.00 0.127 0.00 0.00 ATOM 532 C PHE 137 −9.959 −0.0218.976 1.00 0.00 0.396 9.82 4.00 ATOM 533 O PHE 137 −8.897 −0.115 8.3591.00 0.00 −0.396 8.17 −17.40 ATOM 534 N PRO 138 −11.023 0.606 8.460 1.000.00 −0.422 9.00 −17.40 ATOM 535 CD PRO 138 −12.373 0.786 9.018 1.000.00 0.105 12.77 4.00 ATOM 536 HD1 PRO 138 −12.332 1.052 10.074 1.000.00 0.053 0.00 0.00 ATOM 537 HD2 PRO 138 −12.962 −0.126 8.931 1.00 0.000.053 0.00 0.00 ATOM 538 CA PRO 138 −10.925 1.185 7.120 1.00 0.00 0.1589.40 4.00 ATOM 539 HA PRO 138 −10.529 0.405 6.469 1.00 0.00 0.053 0.000.00 ATOM 540 CB PRO 138 −12.361 1.606 6.813 1.00 0.00 −0.106 12.77 4.00ATOM 541 HB1 PRO 138 −12.906 0.807 6.309 1.00 0.00 0.053 0.00 0.00 ATOM542 HB2 PRO 138 −12.384 2.482 6.166 1.00 0.00 0.053 0.00 0.00 ATOM 543CG PRO 138 −12.921 1.897 8.173 1.00 0.00 −0.106 12.77 4.00 ATOM 544 HG1PRO 138 −14.010 1.892 8.156 1.00 0.00 0.053 0.00 0.00 ATOM 545 HG2 PRO138 −12.595 2.874 8.529 1.00 0.00 0.053 0.00 0.00 ATOM 546 C PRO 138−9.984 2.372 7.224 1.00 0.00 0.396 9.82 4.00 ATOM 547 O PRO 138 −10.0133.101 8.209 1.00 0.00 −0.396 8.17 −17.40 ATOM 548 N ILE 139 −9.152 2.5556.210 1.00 0.00 −0.650 9.00 −17.40 ATOM 549 HN ILE 139 −9.190 1.9065.411 1.00 0.00 0.440 0.00 0.00 ATOM 550 CA ILE 139 −8.184 3.643 6.1871.00 0.00 0.158 9.40 4.00 ATOM 551 HA ILE 139 −8.067 4.046 7.193 1.000.00 0.053 0.00 0.00 ATOM 552 CB ILE 139 −6.803 3.121 5.713 1.00 0.00−0.053 9.40 4.00 ATOM 553 HB ILE 139 −6.905 2.523 4.807 1.00 0.00 0.0530.00 0.00 ATOM 554 CG2 ILE 139 −5.838 4.309 5.405 1.00 0.00 −0.159 16.154.00 ATOM 555 HG2 ILE 139 −4.875 3.919 5.074 1.00 0.00 0.053 0.00 0.00ATOM 556 HG2 ILE 139 −6.266 4.931 4.619 1.00 0.00 0.053 0.00 0.00 ATOM557 HG2 ILE 139 −5.697 4.906 6.305 1.00 0.00 0.053 0.00 0.00 ATOM 558CG1 ILE 139 −6.225 2.184 6.782 1.00 0.00 −0.106 12.77 4.00 ATOM 559 HG1ILE 139 −6.971 1.518 7.214 1.00 0.00 0.053 0.00 0.00 ATOM 560 HG1 ILE139 −5.783 2.717 7.623 1.00 0.00 0.053 0.00 0.00 ATOM 561 CD1 ILE 139−5.138 1.288 6.254 1.00 0.00 −0.159 16.15 4.00 ATOM 562 HD1 ILE 139−4.770 0.649 7.057 1.00 0.00 0.053 0.00 0.00 ATOM 563 HD1 ILE 139 −5.5350.667 5.451 1.00 0.00 0.053 0.00 0.00 ATOM 564 HD1 ILE 139 −4.319 1.8965.870 1.00 0.00 0.053 0.00 0.00 ATOM 565 C ILE 139 −8.676 4.738 5.2561.00 0.00 0.396 9.82 4.00 ATOM 566 O ILE 139 −8.926 4.509 4.069 1.000.00 −0.396 8.17 −17.40 ATOM 567 N ILE 140 −8.835 5.930 5.805 1.00 0.00−0.650 9.00 −17.40 ATOM 568 HN ILE 140 −8.630 6.056 6.806 1.00 0.000.440 0.00 0.00 ATOM 569 CA ILE 140 −9.292 7.063 5.024 1.00 0.00 0.1589.40 4.00 ATOM 570 HA ILE 140 −9.516 6.664 4.034 1.00 0.00 0.053 0.000.00 ATOM 571 CB ILE 140 −10.554 7.708 5.676 1.00 0.00 −0.053 9.40 4.00ATOM 572 HB ILE 140 −10.397 7.869 6.742 1.00 0.00 0.053 0.00 0.00 ATOM573 CG2 ILE 140 −10.683 9.043 5.037 1.00 0.00 −0.159 16.15 4.00 ATOM 574HG2 ILE 140 −11.746 9.475 5.506 1.00 0.00 0.053 0.00 0.00 ATOM 575 HG2ILE 140 −10.015 9.715 5.170 1.00 0.00 0.053 0.00 0.00 ATOM 576 HG2 ILE140 −11.050 8.902 3.972 1.00 0.00 0.053 0.00 0.00 ATOM 577 CG1 ILE 140−11.779 6.797 5.488 1.00 0.00 −0.106 12.77 4.00 ATOM 578 HG1 ILE 140−11.837 6.516 4.436 1.00 0.00 0.053 0.00 0.00 ATOM 579 HG1 ILE 140−12.667 7.353 5.787 1.00 0.00 0.053 0.00 0.00 ATOM 580 CD1 ILE 140−11.744 5.537 6.290 1.00 0.00 −0.159 16.15 4.00 ATOM 581 HD1 ILE 140−12.646 4.956 6.095 1.00 0.00 0.053 0.00 0.00 ATOM 582 HD1 ILE 140−10.868 4.951 6.009 1.00 0.00 0.053 0.00 0.00 ATOM 583 HD1 ILE 140−11.692 5.782 7.350 1.00 0.00 0.053 0.00 0.00 ATOM 584 C ILE 140 −8.1348.051 5.021 1.00 0.00 0.396 9.82 4.00 ATOM 585 O ILE 140 −7.722 8.5356.076 1.00 0.00 −0.396 8.17 −17.40 ATOM 586 N VAL 141 −7.583 8.315 3.8411.00 0.00 −0.650 9.00 −17.40 ATOM 587 HN VAL 141 −7.947 7.843 3.001 1.000.00 0.440 0.00 0.00 ATOM 588 CA VAL 141 −6.476 9.255 3.704 1.00 0.000.158 9.40 4.00 ATOM 589 HA VAL 141 −5.980 9.347 4.670 1.00 0.00 0.0530.00 0.00 ATOM 590 CB VAL 141 −5.456 8.780 2.633 1.00 0.00 −0.053 9.404.00 ATOM 591 HB VAL 141 −5.894 8.853 1.637 1.00 0.00 0.053 0.00 0.00ATOM 592 CG1 VAL 141 −4.182 9.658 2.682 1.00 0.00 −0.159 16.15 4.00 ATOM593 HG1 VAL 141 −3.474 9.315 1.926 1.00 0.00 0.053 0.00 0.00 ATOM 594HG1 VAL 141 −4.448 10.696 2.485 1.00 0.00 0.053 0.00 0.00 ATOM 595 HG1VAL 141 −3.724 9.581 3.668 1.00 0.00 0.053 0.00 0.00 ATOM 596 CG2 VAL141 −5.109 7.307 2.852 1.00 0.00 −0.159 16.15 4.00 ATOM 597 HG2 VAL 141−4.393 6.985 2.095 1.00 0.00 0.053 0.00 0.00 ATOM 598 HG2 VAL 141 −4.6717.179 3.842 1.00 0.00 0.053 0.00 0.00 ATOM 599 HG2 VAL 141 −6.014 6.7042.774 1.00 0.00 0.053 0.00 0.00 ATOM 600 C VAL 141 −7.038 10.601 3.2621.00 0.00 0.396 9.82 4.00 ATOM 601 O VAL 141 −7.539 10.729 2.137 1.000.00 −0.396 8.17 −17.40 ATOM 602 N SER 142 −6.984 11.600 4.137 1.00 0.00−0.650 9.00 −17.40 ATOM 603 HN SER 142 −6.594 11.436 5.076 1.00 0.000.440 0.00 0.00 ATOM 604 CA SER 142 −7.475 12.931 3.775 1.00 0.00 0.1589.40 4.00 ATOM 605 HA SER 142 −8.200 12.773 2.976 1.00 0.00 0.053 0.000.00 ATOM 606 CB SER 142 −8.148 13.608 4.978 1.00 0.00 0.007 12.77 4.00ATOM 607 HB1 SER 142 −7.418 13.920 5.725 1.00 0.00 0.053 0.00 0.00 ATOM608 HB2 SER 142 −8.851 12.940 5.475 1.00 0.00 0.053 0.00 0.00 ATOM 609OG SER 142 −8.877 14.772 4.590 1.00 0.00 −0.537 11.04 −17.40 ATOM 610 HGSER 142 −8.260 15.595 4.639 1.00 0.00 0.424 0.00 0.00 ATOM 611 C SER 142−6.252 13.715 3.317 1.00 0.00 0.396 9.82 4.00 ATOM 612 O SER 142 −5.30313.911 4.079 1.00 0.00 −0.396 8.17 −17.40 ATOM 613 N GLN 143 −6.26114.140 2.061 1.00 0.00 −0.650 9.00 −17.40 ATOM 614 HN GLN 143 −7.07113.938 1.458 1.00 0.00 0.440 0.00 0.00 ATOM 615 CA GLN 143 −5.134 14.8891.528 1.00 0.00 0.158 9.40 4.00 ATOM 616 HA GLN 143 −4.285 14.863 2.2111.00 0.00 0.053 0.00 0.00 ATOM 617 CB GLN 143 −4.669 14.296 0.191 1.000.00 −0.106 12.77 4.00 ATOM 618 HB1 GLN 143 −5.280 14.628 −0.647 1.000.00 0.053 0.00 0.00 ATOM 619 HB2 GLN 143 −4.705 13.206 0.183 1.00 0.000.053 0.00 0.00 ATOM 620 CG GLN 143 −3.231 14.679 −0.148 1.00 0.00−0.106 12.77 4.00 ATOM 621 HG1 GLN 143 −2.485 14.008 0.279 1.00 0.000.053 0.00 0.00 ATOM 622 HG2 GLN 143 −2.947 15.672 0.199 1.00 0.00 0.0530.00 0.00 ATOM 623 CD GLN 143 −2.937 14.689 −1.637 1.00 0.00 0.396 9.824.00 ATOM 624 OE1 GLN 143 −3.668 14.114 −2.440 1.00 0.00 −0.396 8.17−17.40 ATOM 625 NE2 GLN 143 −1.846 15.347 −2.008 1.00 0.00 −0.879 13.25−17.40 ATOM 626 HE2 GLN 143 −1.261 15.815 −1.301 1.00 0.00 0.440 0.000.00 ATOM 627 HE2 GLN 143 −1.583 15.389 −3.004 1.00 0.00 0.440 0.00 0.00ATOM 628 C GLN 143 −5.500 16.345 1.302 1.00 0.00 0.396 9.82 4.00 ATOM629 O GLN 143 −6.510 16.653 0.666 1.00 0.00 −0.396 8.17 −17.40 ATOM 630N ASP 144P −4.671 17.236 1.827 1.00 0.00 −0.650 9.00 −17.40 ATOM 631 HNASP 144P −3.863 16.891 2.366 1.00 0.00 0.440 0.00 0.00 ATOM 632 CA ASP144P −4.839 18.682 1.683 1.00 0.00 0.158 9.40 4.00 ATOM 633 HA ASP 144P−5.833 18.921 1.305 1.00 0.00 0.053 0.00 0.00 ATOM 634 CB ASP 144P−4.588 19.322 3.061 1.00 0.00 −0.336 12.77 4.00 ATOM 635 HB1 ASP 144P−3.586 19.142 3.452 1.00 0.00 0.053 0.00 0.00 ATOM 636 HB2 ASP 144P−5.261 18.964 3.840 1.00 0.00 0.053 0.00 0.00 ATOM 637 CG ASP 144P−4.746 20.830 3.072 1.00 0.00 0.297 9.82 4.00 ATOM 638 OD1 ASP 144P−5.409 21.398 2.188 1.00 0.00 −0.534 8.17 −18.95 ATOM 639 OD2 ASP 144P−4.214 21.461 4.011 1.00 0.00 −0.534 8.17 −18.95 ATOM 640 C ASP 144P−3.738 19.087 0.679 1.00 0.00 0.396 9.82 4.00 ATOM 641 O ASP 144P −3.00918.221 0.187 1.00 0.00 −0.396 8.17 −17.40 ATOM 642 N CYS 145 −3.65520.371 0.343 1.00 0.00 −0.650 9.00 −17.40 ATOM 643 HN CYS 145 −4.37021.025 0.690 1.00 0.00 0.440 0.00 0.00 ATOM 644 CA CYS 145 −2.577 20.882−0.506 1.00 0.00 0.158 9.40 4.00 ATOM 645 HA CYS 145 −2.598 21.967−0.408 1.00 0.00 0.053 0.00 0.00 ATOM 646 C CYS 145 −2.535 20.626 −2.0131.00 0.00 0.396 9.82 4.00 ATOM 647 O CYS 145 −1.862 21.357 −2.720 1.000.00 −0.396 8.17 −17.40 ATOM 648 CB CYS 145 −1.248 20.432 0.106 1.000.00 −0.041 12.77 4.00 ATOM 649 HB1 CYS 145 −0.410 20.986 −0.317 1.000.00 0.053 0.00 0.00 ATOM 650 HB2 CYS 145 −1.069 19.372 −0.075 1.00 0.000.053 0.00 0.00 ATOM 651 SG CYS 145 −1.231 20.697 1.915 1.00 0.00 −0.06519.93 −6.40 ATOM 652 N GLY 146 −3.205 19.593 −2.506 1.00 0.00 −0.6509.00 −17.40 ATOM 653 HN GLY 146 −3.736 18.973 −1.879 1.00 0.00 0.4400.00 0.00 ATOM 654 CA GLY 146 −3.185 19.340 −3.942 1.00 0.00 0.105 9.404.00 ATOM 655 HA1 GLY 146 −3.506 20.255 −4.439 1.00 0.00 0.053 0.00 0.00ATOM 656 HA2 GLY 146 −3.872 18.517 −4.138 1.00 0.00 0.053 0.00 0.00 ATOM657 C GLY 146 −1.852 18.949 −4.579 1.00 0.00 0.396 9.82 4.00 ATOM 658 OGLY 146 −1.664 19.142 −5.779 1.00 0.00 −0.396 8.17 −17.40 ATOM 659 N HIS147S −0.926 18.396 −3.796 1.00 0.00 −0.650 9.00 −17.40 ATOM 660 HN HIS147S −1.141 18.252 −2.799 1.00 0.00 0.440 0.00 0.00 ATOM 661 CA HIS 147S0.390 17.983 −4.302 1.00 0.00 0.158 9.40 4.00 ATOM 662 HA HIS 147S 0.79718.822 −4.866 1.00 0.00 0.053 0.00 0.00 ATOM 663 CB HIS 147S 1.28217.627 −3.105 1.00 0.00 −0.106 12.77 4.00 ATOM 664 HB1 HIS 147S 0.89816.711 −2.655 1.00 0.00 0.053 0.00 0.00 ATOM 665 HB2 HIS 147S 1.24318.452 −2.394 1.00 0.00 0.053 0.00 0.00 ATOM 666 CG HIS 147S 2.72117.393 −3.448 1.00 0.00 −0.050 7.26 0.60 ATOM 667 CD2 HIS 147S 3.74418.260 −3.636 1.00 0.00 −0.177 10.80 0.60 ATOM 668 HD2 HIS 147S 3.68219.347 −3.612 1.00 0.00 0.127 0.00 0.00 ATOM 669 ND1 HIS 147S 3.26316.131 −3.573 1.00 0.00 0.207 9.25 −17.40 ATOM 670 HD1 HIS 147S 2.74015.247 −3.487 1.00 0.00 0.393 0.00 0.00 ATOM 671 CE1 HIS 147S 4.55716.230 −3.821 1.00 0.00 −0.227 10.80 0.60 ATOM 672 HE1 HIS 147S 5.24415.396 −3.967 1.00 0.00 0.127 0.00 0.00 ATOM 673 NE2 HIS 147S 4.87517.513 −3.863 1.00 0.00 0.207 9.25 −17.40 ATOM 674 HE2 HIS 147S 5.81717.890 −4.038 1.00 0.00 0.393 0.00 0.00 ATOM 675 C HIS 147S 0.170 16.762−5.193 1.00 0.00 0.396 9.82 4.00 ATOM 676 O HIS 147S −0.197 15.698−4.695 1.00 0.00 −0.396 8.17 −17.40 ATOM 677 N GLU 148 0.398 16.918−6.500 1.00 0.00 −0.650 9.00 −17.40 ATOM 678 HN GLU 148 0.746 17.827−6.837 1.00 0.00 0.440 0.00 0.00 ATOM 679 CA GLU 148 0.171 15.842 −7.4781.00 0.00 0.158 9.40 4.00 ATOM 680 HA GLU 148 −0.897 15.627 −7.496 1.000.00 0.053 0.00 0.00 ATOM 681 CB GLU 148 0.540 16.321 −8.892 1.00 0.00−0.106 12.77 4.00 ATOM 682 HB1 GLU 148 1.601 16.568 −8.902 1.00 0.000.053 0.00 0.00 ATOM 683 HB2 GLU 148 −0.063 17.199 −9.122 1.00 0.000.053 0.00 0.00 ATOM 684 CG GLU 148 0.297 15.290 −10.003 1.00 0.00−0.106 12.77 4.00 ATOM 685 HG1 GLU 148 0.951 14.422 −9.921 1.00 0.000.053 0.00 0.00 ATOM 686 HG2 GLU 148 0.461 15.699 −11.000 1.00 0.000.053 0.00 0.00 ATOM 687 CD GLU 148 −1.126 14.748 −9.999 1.00 0.00 0.3999.82 4.00 ATOM 688 OE1 GLU 148 −2.051 15.519 −9.657 1.00 0.00 −0.3968.17 −18.95 ATOM 689 OE2 GLU 148 −1.325 13.556 −10.349 1.00 0.00 −0.4278.17 −18.95 ATOM 690 HE2 GLU 148 −2.332 13.347 −10.304 1.00 0.00 0.4240.00 0.00 ATOM 691 C GLU 148 0.885 14.523 −7.208 1.00 0.00 0.396 9.824.00 ATOM 692 O GLU 148 0.268 13.455 −7.277 1.00 0.00 −0.396 8.17 −17.40ATOM 693 N GLU 149 2.178 14.586 −6.917 1.00 0.00 −0.650 9.00 −17.40 ATOM694 HN GLU 149 2.653 15.498 −6.871 1.00 0.00 0.440 0.00 0.00 ATOM 695 CAGLU 149 2.920 13.364 −6.664 1.00 0.00 0.158 9.40 4.00 ATOM 696 HA GLU149 2.841 12.671 −7.502 1.00 0.00 0.053 0.00 0.00 ATOM 697 CB GLU 1494.410 13.648 −6.496 1.00 0.00 −0.106 12.77 4.00 ATOM 698 HB1 GLU 1494.617 14.366 −5.703 1.00 0.00 0.053 0.00 0.00 ATOM 699 HB2 GLU 149 4.86714.058 −7.397 1.00 0.00 0.053 0.00 0.00 ATOM 700 CG GLU 149 5.208 12.413−6.154 1.00 0.00 −0.106 12.77 4.00 ATOM 701 HG1 GLU 149 5.104 11.631−6.908 1.00 0.00 0.053 0.00 0.00 ATOM 702 HG2 GLU 149 4.901 11.971−5.206 1.00 0.00 0.053 0.00 0.00 ATOM 703 CD GLU 149 6.690 12.701 −6.0341.00 0.00 0.399 9.82 4.00 ATOM 704 OE1 GLU 149 7.412 11.901 −5.395 1.000.00 −0.396 8.17 −18.95 ATOM 705 OE2 GLU 149 7.132 13.729 −6.589 1.000.00 −0.427 8.17 −18.95 ATOM 706 HE2 GLU 149 8.147 13.794 −6.433 1.000.00 0.424 0.00 0.00 ATOM 707 C GLU 149 2.402 12.647 −5.428 1.00 0.000.396 9.82 4.00 ATOM 708 O GLU 149 2.257 11.430 −5.432 1.00 0.00 −0.3968.17 −17.40 ATOM 709 N THR 150 2.119 13.394 −4.367 1.00 0.00 −0.650 9.00−17.40 ATOM 710 HN THR 150 2.258 14.414 −4.393 1.00 0.00 0.440 0.00 0.00ATOM 711 CA THR 150 1.609 12.749 −3.169 1.00 0.00 0.158 9.40 4.00 ATOM712 HA THR 150 2.308 11.970 −2.866 1.00 0.00 0.053 0.00 0.00 ATOM 713 CBTHR 150 1.492 13.738 −2.003 1.00 0.00 0.060 9.40 4.00 ATOM 714 HB THR150 0.818 14.547 −2.283 1.00 0.00 0.053 0.00 0.00 ATOM 715 OG1 THR 1502.797 14.274 −1.677 1.00 0.00 −0.537 11.04 −17.40 ATOM 716 HG1 THR 1503.466 14.024 −2.420 1.00 0.00 0.424 0.00 0.00 ATOM 717 CG2 THR 150 0.93813.010 −0.774 1.00 0.00 −0.159 16.15 4.00 ATOM 718 HG2 THR 150 0.85313.710 −0.055 1.00 0.00 0.053 0.00 0.00 ATOM 719 HG2 THR 150 −0.04512.601 −1.006 1.00 0.00 0.053 0.00 0.00 ATOM 720 HG2 THR 150 1.61112.198 −0.498 1.00 0.00 0.053 0.00 0.00 ATOM 721 C THR 150 0.232 12.133−3.486 1.00 0.00 0.396 9.82 4.00 ATOM 722 O THR 150 −0.128 11.083 −2.9391.00 0.00 −0.396 8.17 −17.40 ATOM 723 N ALA 151 −0.528 12.785 −4.3691.00 0.00 −0.650 9.00 −17.40 ATOM 724 HN ALA 151 −0.178 13.658 −4.7881.00 0.00 0.440 0.00 0.00 ATOM 725 CA ALA 151 −1.847 12.284 −4.755 1.000.00 0.158 9.40 4.00 ATOM 726 HA ALA 151 −2.471 12.117 −3.877 1.00 0.000.053 0.00 0.00 ATOM 727 CB ALA 151 −2.570 13.315 −5.634 1.00 0.00−0.159 16.15 4.00 ATOM 728 HB1 ALA 151 −3.550 12.930 −5.915 1.00 0.000.053 0.00 0.00 ATOM 729 HB2 ALA 151 −2.690 14.245 −5.080 1.00 0.000.053 0.00 0.00 ATOM 730 HB3 ALA 151 −1.982 13.502 −6.533 1.00 0.000.053 0.00 0.00 ATOM 731 C ALA 151 −1.727 10.961 −5.508 1.00 0.00 0.3969.82 4.00 ATOM 732 O ALA 151 −2.497 10.018 −5.265 1.00 0.00 −0.396 8.17−17.40 ATOM 733 N GLN 152 −0.764 10.888 −6.426 1.00 0.00 −0.650 9.00−17.40 ATOM 734 HN GLN 152 −0.147 11.698 −6.582 1.00 0.00 0.440 0.000.00 ATOM 735 CA GLN 152 −0.571 9.665 −7.219 1.00 0.00 0.158 9.40 4.00ATOM 736 HA GLN 152 −1.501 9.393 −7.717 1.00 0.00 0.053 0.00 0.00 ATOM737 CB GLN 152 0.472 9.904 −8.325 1.00 0.00 −0.106 12.77 4.00 ATOM 738HB1 GLN 152 0.564 9.053 −9.001 1.00 0.00 0.053 0.00 0.00 ATOM 739 HB2GLN 152 1.469 10.087 −7.925 1.00 0.00 0.053 0.00 0.00 ATOM 740 CG GLN152 0.130 11.116 −9.201 1.00 0.00 −0.106 12.77 4.00 ATOM 741 HG1 GLN 1520.010 11.985 −8.554 1.00 0.00 0.053 0.00 0.00 ATOM 742 HG2 GLN 152−0.797 10.904 −9.733 1.00 0.00 0.053 0.00 0.00 ATOM 743 CD GLN 152 1.19411.450 −10.237 1.00 0.00 0.396 9.82 4.00 ATOM 744 OE1 GLN 152 2.39511.221 −10.024 1.00 0.00 −0.396 8.17 −17.40 ATOM 745 NE2 GLN 152 0.76112.029 −11.357 1.00 0.00 −0.879 13.25 −17.40 ATOM 746 HE2 GLN 152 −0.24512.200 −11.493 1.00 0.00 0.440 0.00 0.00 ATOM 747 HE2 GLN 152 1.43312.305 −12.087 1.00 0.00 0.440 0.00 0.00 ATOM 748 C GLN 152 −0.141 8.518−6.311 1.00 0.00 0.396 9.82 4.00 ATOM 749 O GLN 152 −0.603 7.386 −6.4581.00 0.00 −0.396 8.17 −17.40 ATOM 750 N VAL 153 0.752 8.812 −5.375 1.000.00 −0.650 9.00 −17.40 ATOM 751 HN VAL 153 1.126 9.769 −5.320 1.00 0.000.440 0.00 0.00 ATOM 752 CA VAL 153 1.214 7.813 −4.426 1.00 0.00 0.1589.40 4.00 ATOM 753 HA VAL 153 1.734 7.002 −4.937 1.00 0.00 0.053 0.000.00 ATOM 754 CB VAL 153 2.187 8.436 −3.416 1.00 0.00 −0.053 9.40 4.00ATOM 755 HB VAL 153 1.756 9.337 −2.981 1.00 0.00 0.053 0.00 0.00 ATOM756 CG1 VAL 153 2.493 7.438 −2.276 1.00 0.00 −0.159 16.15 4.00 ATOM 757HG1 VAL 153 3.184 7.895 −1.569 1.00 0.00 0.053 0.00 0.00 ATOM 758 HG1VAL 153 1.567 7.177 −1.763 1.00 0.00 0.053 0.00 0.00 ATOM 759 HG1 VAL153 2.943 6.536 −2.693 1.00 0.00 0.053 0.00 0.00 ATOM 760 CG2 VAL 1533.465 8.855 −4.146 1.00 0.00 −0.159 16.15 4.00 ATOM 761 HG2 VAL 1534.161 9.298 −3.435 1.00 0.00 0.053 0.00 0.00 ATOM 762 HG2 VAL 153 3.9247.980 −4.607 1.00 0.00 0.053 0.00 0.00 ATOM 763 HG2 VAL 153 3.220 9.584−4.918 1.00 0.00 0.053 0.00 0.00 ATOM 764 C VAL 153 0.041 7.210 −3.6561.00 0.00 0.396 9.82 4.00 ATOM 765 O VAL 153 −0.055 5.980 −3.508 1.000.00 −0.396 8.17 −17.40 ATOM 766 N ILE 154 −0.854 8.075 −3.184 1.00 0.00−0.650 9.00 −17.40 ATOM 767 HN ILE 154 −0.723 9.080 −3.364 1.00 0.000.440 0.00 0.00 ATOM 768 CA ILE 154 −2.011 7.635 −2.421 1.00 0.00 0.1589.40 4.00 ATOM 769 HA ILE 154 −1.657 7.020 −1.594 1.00 0.00 0.053 0.000.00 ATOM 770 CB ILE 154 −2.786 8.834 −1.809 1.00 0.00 −0.053 9.40 4.00ATOM 771 HB ILE 154 −3.097 9.521 −2.596 1.00 0.00 0.053 0.00 0.00 ATOM772 CG2 ILE 154 −4.026 8.339 −1.072 1.00 0.00 −0.159 16.15 4.00 ATOM 773HG2 ILE 154 −4.560 9.188 −0.648 1.00 0.00 0.053 0.00 0.00 ATOM 774 HG2ILE 154 −4.677 7.812 −1.770 1.00 0.00 0.053 0.00 0.00 ATOM 775 HG2 ILE154 −3.727 7.661 −0.272 1.00 0.00 0.053 0.00 0.00 ATOM 776 CG1 ILE 154−1.887 9.587 −0.816 1.00 0.00 −0.106 12.77 4.00 ATOM 777 HG1 ILE 154−0.922 9.757 −1.294 1.00 0.00 0.053 0.00 0.00 ATOM 778 HG1 ILE 154−1.773 8.969 0.073 1.00 0.00 0.053 0.00 0.00 ATOM 779 CD1 ILE 154 −2.42810.962 −0.360 1.00 0.00 −0.159 16.15 4.00 ATOM 780 HD1 ILE 154 −1.72511.416 0.337 1.00 0.00 0.053 0.00 0.00 ATOM 781 HD1 ILE 154 −2.54811.611 −1.228 1.00 0.00 0.053 0.00 0.00 ATOM 782 HD1 ILE 154 −3.39210.829 0.129 1.00 0.00 0.053 0.00 0.00 ATOM 783 C ILE 154 −2.907 6.831−3.345 1.00 0.00 0.396 9.82 4.00 ATOM 784 O ILE 154 −3.307 5.733 −2.9941.00 0.00 −0.396 8.17 −17.40 ATOM 785 N ALA 155 −3.191 7.371 −4.532 1.000.00 −0.650 9.00 −17.40 ATOM 786 HN ALA 155 −2.803 8.298 −4.758 1.000.00 0.440 0.00 0.00 ATOM 787 CA ALA 155 −4.035 6.698 −5.533 1.00 0.000.158 9.40 4.00 ATOM 788 HA ALA 155 −5.065 6.576 −5.200 1.00 0.00 0.0530.00 0.00 ATOM 789 CB ALA 155 −4.103 7.551 −6.821 1.00 0.00 −0.159 16.154.00 ATOM 790 HB1 ALA 155 −4.728 7.047 −7.558 1.00 0.00 0.053 0.00 0.00ATOM 791 HB2 ALA 155 −4.529 8.527 −6.589 1.00 0.00 0.053 0.00 0.00 ATOM792 HB3 ALA 155 −3.099 7.680 −7.226 1.00 0.00 0.053 0.00 0.00 ATOM 793 CALA 155 −3.530 5.288 −5.881 1.00 0.00 0.396 9.82 4.00 ATOM 794 O ALA 155−4.325 4.381 −6.150 1.00 0.00 −0.396 8.17 −17.40 ATOM 795 N SER 156−2.210 5.110 −5.888 1.00 0.00 −0.650 9.00 −17.40 ATOM 796 HN SER 156−1.592 5.901 −5.655 1.00 0.00 0.440 0.00 0.00 ATOM 797 CA SER 156 −1.6213.818 −6.219 1.00 0.00 0.158 9.40 4.00 ATOM 798 HA SER 156 −1.944 3.540−7.223 1.00 0.00 0.053 0.00 0.00 ATOM 799 CB SER 156 −0.088 3.917 −6.2821.00 0.00 0.007 12.77 4.00 ATOM 800 HB1 SER 156 0.256 4.860 −6.706 1.000.00 0.053 0.00 0.00 ATOM 801 HB2 SER 156 0.360 3.132 −6.892 1.00 0.000.053 0.00 0.00 ATOM 802 OG SER 156 0.523 3.816 −5.002 1.00 0.00 −0.53711.04 −17.40 ATOM 803 HG SER 156 0.601 4.753 −4.584 1.00 0.00 0.424 0.000.00 ATOM 804 C SER 156 −2.024 2.687 −5.268 1.00 0.00 0.396 9.82 4.00ATOM 805 O SER 156 −1.841 1.504 −5.599 1.00 0.00 −0.396 8.17 −17.40 ATOM806 N TYR 157 −2.557 3.026 −4.093 1.00 0.00 −0.650 9.00 −17.40 ATOM 807HN TYR 157 −2.659 4.019 −3.840 1.00 0.00 0.440 0.00 0.00 ATOM 808 CA TYR157 −2.995 1.986 −3.167 1.00 0.00 0.158 9.40 4.00 ATOM 809 HA TYR 157−2.283 1.160 −3.144 1.00 0.00 0.053 0.00 0.00 ATOM 810 CB TYR 157 −3.0482.502 −1.725 1.00 0.00 −0.106 12.77 4.00 ATOM 811 HB1 TYR 157 −3.5931.817 −1.075 1.00 0.00 0.053 0.00 0.00 ATOM 812 HB2 TYR 157 −3.543 3.471−1.665 1.00 0.00 0.053 0.00 0.00 ATOM 813 CG TYR 157 −1.671 2.666 −1.1471.00 0.00 0.000 7.26 0.60 ATOM 814 CD1 TYR 157 −0.894 3.777 −1.454 1.000.00 −0.127 10.80 0.60 ATOM 815 HD1 TYR 157 −1.310 4.559 −2.089 1.000.00 0.127 0.00 0.00 ATOM 816 CE1 TYR 157 0.411 3.914 −0.966 1.00 0.00−0.127 10.80 0.60 ATOM 817 HE1 TYR 157 1.001 4.795 −1.216 1.00 0.000.127 0.00 0.00 ATOM 818 CD2 TYR 157 −1.116 1.674 −0.332 1.00 0.00−0.127 10.80 0.60 ATOM 819 HD2 TYR 157 −1.708 0.795 −0.077 1.00 0.000.127 0.00 0.00 ATOM 820 CE2 TYR 157 0.187 1.792 0.159 1.00 0.00 −0.12710.80 0.60 ATOM 821 HE2 TYR 157 0.609 1.010 0.790 1.00 0.00 0.127 0.000.00 ATOM 822 CZ TYR 157 0.944 2.921 −0.165 1.00 0.00 0.026 7.26 0.60ATOM 823 OH TYR 157 2.238 3.024 0.313 1.00 0.00 −0.451 10.94 −17.40 ATOM824 HH TYR 157 2.631 3.937 0.046 1.00 0.00 0.424 0.00 0.00 ATOM 825 CTYR 157 −4.349 1.427 −3.579 1.00 0.00 0.396 9.82 4.00 ATOM 826 O TYR 157−4.793 0.400 −3.067 1.00 0.00 −0.396 8.17 −17.40 ATOM 827 N GLY 158−4.992 2.094 −4.531 1.00 0.00 −0.650 9.00 −17.40 ATOM 828 HN GLY 158−4.577 2.947 −4.933 1.00 0.00 0.440 0.00 0.00 ATOM 829 CA GLY 158 −6.2771.619 −5.003 1.00 0.00 0.105 9.40 4.00 ATOM 830 HA1 GLY 158 −6.213 0.651−5.501 1.00 0.00 0.053 0.00 0.00 ATOM 831 HA2 GLY 158 −6.739 2.295−5.722 1.00 0.00 0.053 0.00 0.00 ATOM 832 C GLY 158 −7.286 1.446 −3.8861.00 0.00 0.396 9.82 4.00 ATOM 833 O GLY 158 −7.398 2.310 −3.012 1.000.00 −0.396 8.17 −17.40 ATOM 834 N SER 159 −8.008 0.327 −3.906 1.00 0.00−0.650 9.00 −17.40 ATOM 835 HN SER 159 −7.833 −0.364 −4.649 1.00 0.000.440 0.00 0.00 ATOM 836 CA SER 159 −9.043 0.047 −2.905 1.00 0.00 0.1589.40 4.00 ATOM 837 HA SER 159 −9.730 0.892 −2.893 1.00 0.00 0.053 0.000.00 ATOM 838 CB SER 159 −9.866 −1.184 −3.302 1.00 0.00 0.007 12.77 4.00ATOM 839 HB1 SER 159 −10.182 −1.136 −4.344 1.00 0.00 0.053 0.00 0.00ATOM 840 HB2 SER 159 −10.766 −1.278 −2.695 1.00 0.00 0.053 0.00 0.00ATOM 841 OG SER 159 −9.121 −2.387 −3.142 1.00 0.00 −0.537 11.04 −17.40ATOM 842 HG SER 159 −9.761 −3.159 −2.911 1.00 0.00 0.424 0.00 0.00 ATOM843 C SER 159 −8.566 −0.156 −1.473 1.00 0.00 0.396 9.82 4.00 ATOM 844 OSER 159 −9.391 −0.219 −0.564 1.00 0.00 −0.396 8.17 −17.40 ATOM 845 N ALA160 −7.260 −0.269 −1.254 1.00 0.00 −0.650 9.00 −17.40 ATOM 846 HN ALA160 −6.597 −0.222 −2.041 1.00 0.00 0.440 0.00 0.00 ATOM 847 CA ALA 160−6.770 −0.460 0.107 1.00 0.00 0.158 9.40 4.00 ATOM 848 HA ALA 160 −7.243−1.337 0.547 1.00 0.00 0.053 0.00 0.00 ATOM 849 CB ALA 160 −5.261 −0.7250.108 1.00 0.00 −0.159 16.15 4.00 ATOM 850 HB1 ALA 160 −4.916 −0.8641.132 1.00 0.00 0.053 0.00 0.00 ATOM 851 HB2 ALA 160 −5.049 −1.623−0.471 1.00 0.00 0.053 0.00 0.00 ATOM 852 HB3 ALA 160 −4.742 0.124−0.336 1.00 0.00 0.053 0.00 0.00 ATOM 853 C ALA 160 −7.105 0.773 0.9531.00 0.00 0.396 9.82 4.00 ATOM 854 O ALA 160 −7.188 0.685 2.185 1.000.00 −0.396 8.17 −17.40 ATOM 855 N VAL 161 −7.304 1.921 0.305 1.00 0.00−0.650 9.00 −17.40 ATOM 856 HN VAL 161 −7.207 1.960 −0.719 1.00 0.000.440 0.00 0.00 ATOM 857 CA VAL 161 −7.660 3.122 1.056 1.00 0.00 0.1589.40 4.00 ATOM 858 HA VAL 161 −8.029 2.889 2.055 1.00 0.00 0.053 0.000.00 ATOM 859 CB VAL 161 −6.442 4.058 1.247 1.00 0.00 −0.053 9.40 4.00ATOM 860 HB VAL 161 −6.736 4.946 1.805 1.00 0.00 0.053 0.00 0.00 ATOM861 CG1 VAL 161 −5.349 3.341 2.011 1.00 0.00 −0.159 16.15 4.00 ATOM 862HG1 VAL 161 −4.497 4.008 2.139 1.00 0.00 0.053 0.00 0.00 ATOM 863 HG1VAL 161 −5.725 3.040 2.988 1.00 0.00 0.053 0.00 0.00 ATOM 864 HG1 VAL161 −5.036 2.456 1.455 1.00 0.00 0.053 0.00 0.00 ATOM 865 CG2 VAL 161−5.930 4.532 −0.132 1.00 0.00 −0.159 16.15 4.00 ATOM 866 HG2 VAL 161−5.072 5.190 0.003 1.00 0.00 0.053 0.00 0.00 ATOM 867 HG2 VAL 161 −5.6323.667 −0.727 1.00 0.00 0.053 0.00 0.00 ATOM 868 HG2 VAL 161 −6.723 5.071−0.649 1.00 0.00 0.053 0.00 0.00 ATOM 869 C VAL 161 −8.746 3.926 0.3701.00 0.00 0.396 9.82 4.00 ATOM 870 O VAL 161 −9.109 3.651 −0.783 1.000.00 −0.396 8.17 −17.40 ATOM 871 N THR 162 −9.273 4.913 1.096 1.00 0.00−0.650 9.00 −17.40 ATOM 872 HN THR 162 −8.955 5.035 2.068 1.00 0.000.440 0.00 0.00 ATOM 873 CA THR 162 −10.273 5.818 0.572 1.00 0.00 0.1589.40 4.00 ATOM 874 HA THR 162 −10.582 5.525 −0.431 1.00 0.00 0.053 0.000.00 ATOM 875 CB THR 162 −11.545 5.881 1.468 1.00 0.00 0.060 9.40 4.00ATOM 876 HB THR 162 −11.269 6.107 2.498 1.00 0.00 0.053 0.00 0.00 ATOM877 OG1 THR 162 −12.230 4.616 1.429 1.00 0.00 −0.537 11.04 −17.40 ATOM878 HG1 THR 162 −13.247 4.776 1.404 1.00 0.00 0.424 0.00 0.00 ATOM 879CG2 THR 162 −12.508 6.985 0.956 1.00 0.00 −0.159 16.15 4.00 ATOM 880 HG2THR 162 −13.393 7.018 1.591 1.00 0.00 0.053 0.00 0.00 ATOM 881 HG2 THR162 −12.003 7.950 0.985 1.00 0.00 0.053 0.00 0.00 ATOM 882 HG2 THR 162−12.804 6.762 −0.068 1.00 0.00 0.053 0.00 0.00 ATOM 883 C THR 162 −9.5447.165 0.579 1.00 0.00 0.396 9.82 4.00 ATOM 884 O THR 162 −9.136 7.6551.636 1.00 0.00 −0.396 8.17 −17.40 ATOM 885 N HIS 163S −9.375 7.749−0.604 1.00 0.00 −0.650 9.00 −17.40 ATOM 886 HN HIS 163S −9.765 7.294−1.442 1.00 0.00 0.440 0.00 0.00 ATOM 887 CA HIS 163S −8.659 9.006−0.759 1.00 0.00 0.158 9.40 4.00 ATOM 888 HA HIS 163S −8.021 9.196 0.1031.00 0.00 0.053 0.00 0.00 ATOM 889 CB HIS 163S −7.777 8.910 −2.016 1.000.00 −0.106 12.77 4.00 ATOM 890 HB1 HIS 163S −8.429 8.845 −2.887 1.000.00 0.053 0.00 0.00 ATOM 891 HB2 HIS 163S −7.158 8.016 −1.932 1.00 0.000.053 0.00 0.00 ATOM 892 CG HIS 163S −6.861 10.075 −2.223 1.00 0.00−0.050 7.26 0.60 ATOM 893 CD2 HIS 163S −6.486 11.080 −1.395 1.00 0.00−0.177 10.80 0.60 ATOM 894 HD2 HIS 163S −6.822 11.232 −0.370 1.00 0.000.127 0.00 0.00 ATOM 895 ND1 HIS 163S −6.183 10.284 −3.409 1.00 0.000.207 9.25 −17.40 ATOM 896 HD1 HIS 163S −6.250 9.687 −4.246 1.00 0.000.393 0.00 0.00 ATOM 897 CE1 HIS 163S −5.434 11.370 −3.302 1.00 0.00−0.227 10.80 0.60 ATOM 898 HE1 HIS 163S −4.789 11.780 −4.080 1.00 0.000.127 0.00 0.00 ATOM 899 NE2 HIS 163S −5.601 11.872 −2.091 1.00 0.000.207 9.25 −17.40 ATOM 900 HE2 HIS 163S −5.142 12.719 −1.727 1.00 0.000.393 0.00 0.00 ATOM 901 C HIS 163S −9.636 10.171 −0.896 1.00 0.00 0.3969.82 4.00 ATOM 902 O HIS 163S −10.426 10.191 −1.846 1.00 0.00 −0.3968.17 −17.40 ATOM 903 N ILE 164 −9.625 11.102 0.063 1.00 0.00 −0.650 9.00−17.40 ATOM 904 HN ILE 164 −8.993 10.983 0.868 1.00 0.00 0.440 0.00 0.00ATOM 905 CA ILE 164 −10.485 12.285 0.002 1.00 0.00 0.158 9.40 4.00 ATOM906 HA ILE 164 −11.073 12.230 −0.913 1.00 0.00 0.053 0.00 0.00 ATOM 907CB ILE 164 −11.521 12.349 1.186 1.00 0.00 −0.053 9.40 4.00 ATOM 908 HBILE 164 −12.091 13.273 1.100 1.00 0.00 0.053 0.00 0.00 ATOM 909 CG2 ILE164 −12.448 11.146 1.087 1.00 0.00 −0.159 16.15 4.00 ATOM 910 HG2 ILE164 −13.171 11.176 1.901 1.00 0.00 0.053 0.00 0.00 ATOM 911 HG2 ILE 164−12.974 11.169 0.132 1.00 0.00 0.053 0.00 0.00 ATOM 912 HG2 ILE 164−11.862 10.229 1.156 1.00 0.00 0.053 0.00 0.00 ATOM 913 CG1 ILE 164−10.807 12.397 2.542 1.00 0.00 −0.106 12.77 4.00 ATOM 914 HG1 ILE 164−10.101 13.228 2.528 1.00 0.00 0.053 0.00 0.00 ATOM 915 HG1 ILE 164−10.283 11.451 2.687 1.00 0.00 0.053 0.00 0.00 ATOM 916 CD1 ILE 164−11.739 12.599 3.736 1.00 0.00 −0.159 16.15 4.00 ATOM 917 HD1 ILE 164−11.153 12.621 4.655 1.00 0.00 0.053 0.00 0.00 ATOM 918 HD1 ILE 164−12.274 13.541 3.624 1.00 0.00 0.053 0.00 0.00 ATOM 919 HD1 ILE 164−12.454 11.778 3.781 1.00 0.00 0.053 0.00 0.00 ATOM 920 C ILE 164 −9.59213.522 −0.001 1.00 0.00 0.396 9.82 4.00 ATOM 921 O ILE 164 −8.460 13.5130.536 1.00 0.00 −0.396 8.17 −17.40 ATOM 922 N ARG 165G −10.093 14.586−0.616 1.00 0.00 −0.650 9.00 −17.40 ATOM 923 HN ARG 165G −11.049 14.549−0.996 1.00 0.00 0.440 0.00 0.00 ATOM 924 CA ARG 165G −9.310 15.801−0.761 1.00 0.00 0.158 9.40 4.00 ATOM 925 HA ARG 165G −8.359 15.658−0.247 1.00 0.00 0.053 0.00 0.00 ATOM 926 CB ARG 165G −9.009 16.010−2.246 1.00 0.00 −0.106 12.77 4.00 ATOM 927 HB1 ARG 165G −8.288 16.810−2.415 1.00 0.00 0.053 0.00 0.00 ATOM 928 HB2 ARG 165G −9.899 16.271−2.818 1.00 0.00 0.053 0.00 0.00 ATOM 929 CG ARG 165G −8.431 14.769−2.898 1.00 0.00 −0.106 12.77 4.00 ATOM 930 HG1 ARG 165G −9.118 13.924−2.861 1.00 0.00 0.053 0.00 0.00 ATOM 931 HG2 ARG 165G −7.509 14.440−2.418 1.00 0.00 0.053 0.00 0.00 ATOM 932 CD ARG 165G −8.098 14.990−4.363 1.00 0.00 0.374 12.77 4.00 ATOM 933 HD1 ARG 165G −7.201 15.599−4.480 1.00 0.00 0.053 0.00 0.00 ATOM 934 HD2 ARG 165G −8.909 15.498−4.883 1.00 0.00 0.053 0.00 0.00 ATOM 935 NE ARG 165G −7.860 13.721−5.054 1.00 0.00 −0.819 9.00 −24.67 ATOM 936 HE ARG 165G −8.424 12.907−4.770 1.00 0.00 0.407 0.00 0.00 ATOM 937 CZ ARG 165G −6.963 13.544−6.026 1.00 0.00 0.796 6.95 4.00 ATOM 938 NH1 ARG 165G −6.202 14.555−6.433 1.00 0.00 −0.746 9.00 −24.67 ATOM 939 HH1 ARG 165G −5.511 14.410−7.184 1.00 0.00 0.407 0.00 0.00 ATOM 940 HH1 ARG 165G −6.302 15.483−5.998 1.00 0.00 0.407 0.00 0.00 ATOM 941 NH2 ARG 165G −6.827 12.352−6.598 1.00 0.00 −0.746 9.00 −24.67 ATOM 942 HH2 ARG 165G −6.134 12.216−7.349 1.00 0.00 0.407 0.00 0.00 ATOM 943 HH2 ARG 165G −7.414 11.563−6.291 1.00 0.00 0.407 0.00 0.00 ATOM 944 C ARG 165G −9.960 17.033−0.186 1.00 0.00 0.396 9.82 4.00 ATOM 945 O ARG 165G −11.082 17.395−0.562 1.00 0.00 −0.396 8.17 −17.40 ATOM 946 N GLN 166 −9.244 17.6720.735 1.00 0.00 −0.650 9.00 −17.40 ATOM 947 HN GLN 166 −8.322 17.2940.998 1.00 0.00 0.440 0.00 0.00 ATOM 948 CA GLN 166 −9.715 18.883 1.3831.00 0.00 0.158 9.40 4.00 ATOM 949 HA GLN 166 −10.586 18.683 2.007 1.000.00 0.053 0.00 0.00 ATOM 950 CB GLN 166 −8.588 19.437 2.263 1.00 0.00−0.106 12.77 4.00 ATOM 951 HB1 GLN 166 −7.898 19.988 1.624 1.00 0.000.053 0.00 0.00 ATOM 952 HB2 GLN 166 −8.084 18.596 2.739 1.00 0.00 0.0530.00 0.00 ATOM 953 CG GLN 166 −9.043 20.376 3.360 1.00 0.00 −0.106 12.774.00 ATOM 954 HG1 GLN 166 −8.295 20.469 4.147 1.00 0.00 0.053 0.00 0.00ATOM 955 HG2 GLN 166 −9.963 20.030 3.830 1.00 0.00 0.053 0.00 0.00 ATOM956 CD GLN 166 −9.308 21.767 2.832 1.00 0.00 0.396 9.82 4.00 ATOM 957OE1 GLN 166 −10.463 22.202 2.684 1.00 0.00 −0.396 8.17 −17.40 ATOM 958NE2 GLN 166 −8.231 22.478 2.527 1.00 0.00 −0.879 13.25 −17.40 ATOM 959HE2 GLN 166 −7.292 22.076 2.666 1.00 0.00 0.440 0.00 0.00 ATOM 960 HE2GLN 166 −8.332 23.431 2.150 1.00 0.00 0.440 0.00 0.00 ATOM 961 C GLN 166−10.054 19.791 0.188 1.00 0.00 0.396 9.82 4.00 ATOM 962 O GLN 166 −9.22220.026 −0.679 1.00 0.00 −0.396 8.17 −17.40 ATOM 963 N PRO 167 −11.29220.298 0.127 1.00 0.00 −0.422 9.00 −17.40 ATOM 964 CD PRO 167 −12.39020.081 1.089 1.00 0.00 0.105 12.77 4.00 ATOM 965 HD1 PRO 167 −12.09420.372 2.096 1.00 0.00 0.053 0.00 0.00 ATOM 966 HD2 PRO 167 −12.68419.032 1.120 1.00 0.00 0.053 0.00 0.00 ATOM 967 CA PRO 167 −11.72121.150 −0.988 1.00 0.00 0.158 9.40 4.00 ATOM 968 HA PRO 167 −11.34320.681 −1.897 1.00 0.00 0.053 0.00 0.00 ATOM 969 CB PRO 167 −13.24021.006 −0.947 1.00 0.00 −0.106 12.77 4.00 ATOM 970 HB1 PRO 167 −13.56820.095 −1.449 1.00 0.00 0.053 0.00 0.00 ATOM 971 HB2 PRO 167 −13.73321.844 −1.438 1.00 0.00 0.053 0.00 0.00 ATOM 972 CG PRO 167 −13.50220.972 0.538 1.00 0.00 −0.106 12.77 4.00 ATOM 973 HG1 PRO 167 −14.48820.558 0.749 1.00 0.00 0.053 0.00 0.00 ATOM 974 HG2 PRO 167 −13.45821.974 0.963 1.00 0.00 0.053 0.00 0.00 ATOM 975 C PRO 167 −11.297 22.606−1.090 1.00 0.00 0.396 9.82 4.00 ATOM 976 O PRO 167 −11.373 23.181−2.176 1.00 0.00 −0.396 8.17 −17.40 ATOM 977 N ASP 168P −10.836 23.2070.001 1.00 0.00 −0.650 9.00 −17.40 ATOM 978 HN ASP 168P −10.731 22.6700.874 1.00 0.00 0.440 0.00 0.00 ATOM 979 CA ASP 168P −10.476 24.624−0.026 1.00 0.00 0.158 9.40 4.00 ATOM 980 HA ASP 168P −10.814 25.137−0.927 1.00 0.00 0.053 0.00 0.00 ATOM 981 CB ASP 168P −11.169 25.3251.147 1.00 0.00 −0.336 12.77 4.00 ATOM 982 HB1 ASP 168P −10.700 25.0982.104 1.00 0.00 0.053 0.00 0.00 ATOM 983 HB2 ASP 168P −12.216 25.0391.245 1.00 0.00 0.053 0.00 0.00 ATOM 984 CG ASP 168P −11.153 26.8281.015 1.00 0.00 0.297 9.82 4.00 ATOM 985 OD1 ASP 168P −10.592 27.3120.018 1.00 0.00 −0.534 8.17 −18.95 ATOM 986 OD2 ASP 168P −11.699 27.5211.904 1.00 0.00 −0.534 8.17 −18.95 ATOM 987 C ASP 168P −8.975 24.8650.035 1.00 0.00 0.396 9.82 4.00 ATOM 988 O ASP 168P −8.380 24.809 1.1041.00 0.00 −0.396 8.17 −17.40 ATOM 989 N LEU 169 −8.359 25.140 −1.1081.00 0.00 −0.650 9.00 −17.40 ATOM 990 HN LEU 169 −8.903 25.196 −1.9811.00 0.00 0.440 0.00 0.00 ATOM 991 CA LEU 169 −6.920 25.362 −1.139 1.000.00 0.158 9.40 4.00 ATOM 992 HA LEU 169 −6.480 24.861 −0.277 1.00 0.000.053 0.00 0.00 ATOM 993 CB LEU 169 −6.319 24.682 −2.373 1.00 0.00−0.106 12.77 4.00 ATOM 994 HB1 LEU 169 −5.242 24.849 −2.410 1.00 0.000.053 0.00 0.00 ATOM 995 HB2 LEU 169 −6.765 25.085 −3.282 1.00 0.000.053 0.00 0.00 ATOM 996 CG LEU 169 −6.581 23.165 −2.327 1.00 0.00−0.053 9.40 4.00 ATOM 997 HG LEU 169 −7.643 22.948 −2.436 1.00 0.000.053 0.00 0.00 ATOM 998 CD1 LEU 169 −5.842 22.450 −3.447 1.00 0.00−0.159 16.15 4.00 ATOM 999 HD1 LEU 169 −6.044 21.380 −3.392 1.00 0.000.053 0.00 0.00 ATOM 1000 HD1 LEU 169 −6.180 22.833 −4.410 1.00 0.000.053 0.00 0.00 ATOM 1001 HD1 LEU 169 −4.770 22.622 −3.345 1.00 0.000.053 0.00 0.00 ATOM 1002 CD2 LEU 169 −6.133 22.623 −0.963 1.00 0.00−0.159 16.15 4.00 ATOM 1003 HD2 LEU 169 −6.314 21.549 −0.921 1.00 0.000.053 0.00 0.00 ATOM 1004 HD2 LEU 169 −5.069 22.816 −0.826 1.00 0.000.053 0.00 0.00 ATOM 1005 HD2 LEU 169 −6.696 23.117 −0.172 1.00 0.000.053 0.00 0.00 ATOM 1006 C LEU 169 −6.498 26.826 −1.084 1.00 0.00 0.3969.82 4.00 ATOM 1007 O LEU 169 −5.325 27.146 −1.275 1.00 0.00 −0.396 8.17−17.40 ATOM 1008 N SER 170 −7.443 27.710 −0.796 1.00 0.00 −0.650 9.00−17.40 ATOM 1009 HN SER 170 −8.403 27.388 −0.610 1.00 0.00 0.440 0.000.00 ATOM 1010 CA SER 170 −7.135 29.133 −0.741 1.00 0.00 0.158 9.40 4.00ATOM 1011 HA SER 170 −6.692 29.487 −1.672 1.00 0.00 0.053 0.00 0.00 ATOM1012 CB SER 170 −8.418 29.934 −0.502 1.00 0.00 0.007 12.77 4.00 ATOM1013 HB1 SER 170 −9.184 29.624 −1.213 1.00 0.00 0.053 0.00 0.00 ATOM1014 HB2 SER 170 −8.218 30.997 −0.632 1.00 0.00 0.053 0.00 0.00 ATOM1015 OG SER 170 −8.888 29.706 0.817 1.00 0.00 −0.537 11.04 −17.40 ATOM1016 HG SER 170 −9.157 30.602 1.245 1.00 0.00 0.424 0.00 0.00 ATOM 1017C SER 170 −6.148 29.456 0.374 1.00 0.00 0.396 9.82 4.00 ATOM 1018 O SER170 −5.988 28.686 1.318 1.00 0.00 −0.396 8.17 −17.40 ATOM 1019 N ASN 171−5.475 30.598 0.262 1.00 0.00 −0.650 9.00 −17.40 ATOM 1020 HN ASN 171−5.604 31.187 −0.572 1.00 0.00 0.440 0.00 0.00 ATOM 1021 CA ASN 171−4.556 31.021 1.310 1.00 0.00 0.158 9.40 4.00 ATOM 1022 HA ASN 171−3.983 30.134 1.583 1.00 0.00 0.053 0.00 0.00 ATOM 1023 CB ASN 171−3.624 32.138 0.837 1.00 0.00 −0.106 12.77 4.00 ATOM 1024 HB1 ASN 171−3.157 32.671 1.665 1.00 0.00 0.053 0.00 0.00 ATOM 1025 HB2 ASN 171−4.142 32.890 0.242 1.00 0.00 0.053 0.00 0.00 ATOM 1026 CG ASN 171−2.491 31.622 −0.025 1.00 0.00 0.396 9.82 4.00 ATOM 1027 OD1 ASN 171−1.953 30.530 0.210 1.00 0.00 −0.396 8.17 −17.40 ATOM 1028 ND2 ASN 171−2.107 32.408 −1.021 1.00 0.00 −0.879 13.25 −17.40 ATOM 1029 HD2 ASN 171−2.583 33.307 −1.181 1.00 0.00 0.440 0.00 0.00 ATOM 1030 HD2 ASN 171−1.332 32.119 −1.636 1.00 0.00 0.440 0.00 0.00 ATOM 1031 C ASN 171−5.421 31.530 2.442 1.00 0.00 0.396 9.82 4.00 ATOM 1032 O ASN 171 −6.56031.971 2.234 1.00 0.00 −0.396 8.17 −17.40 ATOM 1033 N ILE 172 −4.88331.483 3.648 1.00 0.00 −0.650 9.00 −17.40 ATOM 1034 HN ILE 172 −3.91731.143 3.766 1.00 0.00 0.440 0.00 0.00 ATOM 1035 CA ILE 172 −5.64331.906 4.800 1.00 0.00 0.158 9.40 4.00 ATOM 1036 HA ILE 172 −6.69732.048 4.565 1.00 0.00 0.053 0.00 0.00 ATOM 1037 CB ILE 172 −5.61730.799 5.879 1.00 0.00 −0.053 9.40 4.00 ATOM 1038 HB ILE 172 −4.59230.578 6.180 1.00 0.00 0.053 0.00 0.00 ATOM 1039 CG2 ILE 172 −6.39031.232 7.110 1.00 0.00 −0.159 16.15 4.00 ATOM 1040 HG2 ILE 172 −6.35930.438 7.856 1.00 0.00 0.053 0.00 0.00 ATOM 1041 HG2 ILE 172 −5.94132.135 7.522 1.00 0.00 0.053 0.00 0.00 ATOM 1042 HG2 ILE 172 −7.42531.433 6.837 1.00 0.00 0.053 0.00 0.00 ATOM 1043 CG1 ILE 172 −6.23729.522 5.301 1.00 0.00 −0.106 12.77 4.00 ATOM 1044 HG1 ILE 172 −5.61329.180 4.475 1.00 0.00 0.053 0.00 0.00 ATOM 1045 HG1 ILE 172 −7.24129.756 4.949 1.00 0.00 0.053 0.00 0.00 ATOM 1046 CD1 ILE 172 −6.34828.389 6.295 1.00 0.00 −0.159 16.15 4.00 ATOM 1047 HD1 ILE 172 −6.79627.521 5.809 1.00 0.00 0.053 0.00 0.00 ATOM 1048 HD1 ILE 172 −5.35528.127 6.661 1.00 0.00 0.053 0.00 0.00 ATOM 1049 HD1 ILE 172 −6.97328.699 7.132 1.00 0.00 0.053 0.00 0.00 ATOM 1050 C ILE 172 −5.138 33.2265.366 1.00 0.00 0.396 9.82 4.00 ATOM 1051 O ILE 172 −3.928 33.433 5.4921.00 0.00 −0.396 8.17 −17.40 ATOM 1052 N ALA 173 −6.074 34.121 5.6801.00 0.00 −0.650 9.00 −17.40 ATOM 1053 HN ALA 173 −7.064 33.888 5.5181.00 0.00 0.440 0.00 0.00 ATOM 1054 CA ALA 173 −5.733 35.423 6.247 1.000.00 0.158 9.40 4.00 ATOM 1055 HA ALA 173 −4.862 35.813 5.719 1.00 0.000.053 0.00 0.00 ATOM 1056 CB ALA 173 −6.900 36.401 6.073 1.00 0.00−0.159 16.15 4.00 ATOM 1057 HB1 ALA 173 −6.631 37.367 6.500 1.00 0.000.053 0.00 0.00 ATOM 1058 HB2 ALA 173 −7.118 36.521 5.012 1.00 0.000.053 0.00 0.00 ATOM 1059 HB3 ALA 173 −7.780 36.010 6.583 1.00 0.000.053 0.00 0.00 ATOM 1060 C ALA 173 −5.418 35.239 7.730 1.00 0.00 0.3969.82 4.00 ATOM 1061 O ALA 173 −6.314 35.005 8.537 1.00 0.00 −0.396 8.17−17.40 ATOM 1062 N VAL 174 −4.144 35.360 8.084 1.00 0.00 −0.650 9.00−17.40 ATOM 1063 HN VAL 174 −3.440 35.574 7.363 1.00 0.00 0.440 0.000.00 ATOM 1064 CA VAL 174 −3.719 35.197 9.463 1.00 0.00 0.158 9.40 4.00ATOM 1065 HA VAL 174 −4.308 34.454 10.001 1.00 0.00 0.053 0.00 0.00 ATOM1066 CB VAL 174 −2.251 34.687 9.506 1.00 0.00 −0.053 9.40 4.00 ATOM 1067HB VAL 174 −1.938 34.530 10.538 1.00 0.00 0.053 0.00 0.00 ATOM 1068 CG1VAL 174 −2.131 33.361 8.746 1.00 0.00 −0.159 16.15 4.00 ATOM 1069 HG1VAL 174 −1.098 33.012 8.782 1.00 0.00 0.053 0.00 0.00 ATOM 1070 HG1 VAL174 −2.781 32.617 9.207 1.00 0.00 0.053 0.00 0.00 ATOM 1071 HG1 VAL 174−2.427 33.508 7.707 1.00 0.00 0.053 0.00 0.00 ATOM 1072 CG2 VAL 174−1.323 35.736 8.872 1.00 0.00 −0.159 16.15 4.00 ATOM 1073 HG2 VAL 174−0.294 35.377 8.902 1.00 0.00 0.053 0.00 0.00 ATOM 1074 HG2 VAL 174−1.617 35.904 7.836 1.00 0.00 0.053 0.00 0.00 ATOM 1075 HG2 VAL 174−1.398 36.671 9.427 1.00 0.00 0.053 0.00 0.00 ATOM 1076 C VAL 174 −3.82936.495 10.276 1.00 0.00 0.396 9.82 4.00 ATOM 1077 O VAL 174 −3.93337.586 9.726 1.00 0.00 −0.396 8.17 −17.40 ATOM 1078 N GLN 175 −3.83836.362 11.599 1.00 0.00 −0.650 9.00 −17.40 ATOM 1079 HN GLN 175 −3.80735.421 12.017 1.00 0.00 0.440 0.00 0.00 ATOM 1080 CA GLN 175 −3.89037.528 12.457 1.00 0.00 0.158 9.40 4.00 ATOM 1081 HA GLN 175 −4.67538.180 12.074 1.00 0.00 0.053 0.00 0.00 ATOM 1082 CB GLN 175 −4.26837.105 13.879 1.00 0.00 −0.106 12.77 4.00 ATOM 1083 HB1 GLN 175 −4.05237.881 14.613 1.00 0.00 0.053 0.00 0.00 ATOM 1084 HB2 GLN 175 −3.72936.214 14.203 1.00 0.00 0.053 0.00 0.00 ATOM 1085 CG GLN 175 −5.75336.784 14.013 1.00 0.00 −0.106 12.77 4.00 ATOM 1086 HG1 GLN 175 −5.97736.337 14.981 1.00 0.00 0.053 0.00 0.00 ATOM 1087 HG2 GLN 175 −6.07936.082 13.245 1.00 0.00 0.053 0.00 0.00 ATOM 1088 CD GLN 175 −6.60538.035 13.879 1.00 0.00 0.396 9.82 4.00 ATOM 1089 OE1 GLN 175 −6.45838.968 14.659 1.00 0.00 −0.396 8.17 −17.40 ATOM 1090 NE2 GLN 175 −7.49338.062 12.884 1.00 0.00 −0.879 13.25 −17.40 ATOM 1091 HE2 GLN 175 −7.58237.253 12.251 1.00 0.00 0.440 0.00 0.00 ATOM 1092 HE2 GLN 175 −8.08938.890 12.748 1.00 0.00 0.440 0.00 0.00 ATOM 1093 C GLN 175 −2.52038.206 12.393 1.00 0.00 0.396 9.82 4.00 ATOM 1094 O GLN 175 −1.53937.589 11.953 1.00 0.00 −0.396 8.17 −17.40 ATOM 1095 N PRO 176 −2.42839.476 12.828 1.00 0.00 −0.422 9.00 −17.40 ATOM 1096 CD PRO 176 −3.48640.256 13.488 1.00 0.00 0.105 12.77 4.00 ATOM 1097 HD1 PRO 176 −3.54440.029 14.552 1.00 0.00 0.053 0.00 0.00 ATOM 1098 HD2 PRO 176 −4.46440.046 13.056 1.00 0.00 0.053 0.00 0.00 ATOM 1099 CA PRO 176 −1.17140.242 12.802 1.00 0.00 0.158 9.40 4.00 ATOM 1100 HA PRO 176 −0.90540.404 11.757 1.00 0.00 0.053 0.00 0.00 ATOM 1101 CB PRO 176 −1.55141.569 13.464 1.00 0.00 −0.106 12.77 4.00 ATOM 1102 HB1 PRO 176 −1.01142.400 13.011 1.00 0.00 0.053 0.00 0.00 ATOM 1103 HB2 PRO 176 −1.31541.556 14.528 1.00 0.00 0.053 0.00 0.00 ATOM 1104 CG PRO 176 −3.02941.668 13.223 1.00 0.00 −0.106 12.77 4.00 ATOM 1105 HG1 PRO 176 −3.24441.988 12.203 1.00 0.00 0.053 0.00 0.00 ATOM 1106 HG2 PRO 176 −3.49442.386 13.897 1.00 0.00 0.053 0.00 0.00 ATOM 1107 C PRO 176 0.041 39.60613.467 1.00 0.00 0.396 9.82 4.00 ATOM 1108 O PRO 176 1.171 39.912 13.1131.00 0.00 −0.396 8.17 −17.40 ATOM 1109 N ASP 177P −0.183 38.727 14.4351.00 0.00 −0.650 9.00 −17.40 ATOM 1110 HN ASP 177P −1.150 38.495 14.7001.00 0.00 0.440 0.00 0.00 ATOM 1111 CA ASP 177P 0.926 38.088 15.124 1.000.00 0.158 9.40 4.00 ATOM 1112 HA ASP 177P 1.773 38.773 15.121 1.00 0.000.053 0.00 0.00 ATOM 1113 CB ASP 177P 0.540 37.847 16.597 1.00 0.00−0.336 12.77 4.00 ATOM 1114 HB1 ASP 177P 0.315 38.764 17.141 1.00 0.000.053 0.00 0.00 ATOM 1115 HB2 ASP 177P 1.322 37.354 17.174 1.00 0.000.053 0.00 0.00 ATOM 1116 CG ASP 177P −0.706 36.961 16.764 1.00 0.000.297 9.82 4.00 ATOM 1117 OD1 ASP 177P −1.616 36.976 15.890 1.00 0.00−0.534 8.17 −18.95 ATOM 1118 OD2 ASP 177P −0.789 36.255 17.799 1.00 0.00−0.534 8.17 −18.95 ATOM 1119 C ASP 177P 1.382 36.774 14.479 1.00 0.000.396 9.82 4.00 ATOM 1120 O ASP 177P 2.361 36.173 14.918 1.00 0.00−0.396 8.17 −17.40 ATOM 1121 N HIS 178S 0.713 36.358 13.405 1.00 0.00−0.650 9.00 −17.40 ATOM 1122 HN HIS 178S −0.024 36.953 13.001 1.00 0.000.440 0.00 0.00 ATOM 1123 CA HIS 178S 1.014 35.062 12.791 1.00 0.000.158 9.40 4.00 ATOM 1124 HA HIS 178S 1.804 34.605 13.387 1.00 0.000.053 0.00 0.00 ATOM 1125 CB HIS 178S −0.218 34.167 12.927 1.00 0.00−0.106 12.77 4.00 ATOM 1126 HB1 HIS 178S −0.023 33.231 12.402 1.00 0.000.053 0.00 0.00 ATOM 1127 HB2 HIS 178S −1.069 34.683 12.483 1.00 0.000.053 0.00 0.00 ATOM 1128 CG HIS 178S −0.573 33.832 14.347 1.00 0.00−0.050 7.26 0.60 ATOM 1129 CD2 HIS 178S 0.199 33.688 15.450 1.00 0.00−0.177 10.80 0.60 ATOM 1130 HD2 HIS 178S 1.275 33.847 15.512 1.00 0.000.127 0.00 0.00 ATOM 1131 ND1 HIS 178S −1.861 33.535 14.740 1.00 0.000.207 9.25 −17.40 ATOM 1132 HD1 HIS 178S −2.689 33.556 14.129 1.00 0.000.393 0.00 0.00 ATOM 1133 CE1 HIS 178S −1.866 33.219 16.023 1.00 0.00−0.227 10.80 0.60 ATOM 1134 HE1 HIS 178S −2.741 32.936 16.607 1.00 0.000.127 0.00 0.00 ATOM 1135 NE2 HIS 178S −0.629 33.304 16.476 1.00 0.000.207 9.25 −17.40 ATOM 1136 HE2 HIS 178S −0.332 33.112 17.443 1.00 0.000.393 0.00 0.00 ATOM 1137 C HIS 178S 1.499 34.998 11.347 1.00 0.00 0.3969.82 4.00 ATOM 1138 O HIS 178S 1.307 33.986 10.675 1.00 0.00 −0.396 8.17−17.40 ATOM 1139 N ARG 179G 2.150 36.048 10.875 1.00 0.00 −0.650 9.00−17.40 ATOM 1140 HN ARG 179G 2.309 36.862 11.484 1.00 0.00 0.440 0.000.00 ATOM 1141 CA ARG 179G 2.649 36.069 9.495 1.00 0.00 0.158 9.40 4.00ATOM 1142 HA ARG 179G 1.838 36.125 8.768 1.00 0.00 0.053 0.00 0.00 ATOM1143 CB ARG 179G 3.523 37.309 9.274 1.00 0.00 −0.106 12.77 4.00 ATOM1144 HB1 ARG 179G 4.558 36.985 9.168 1.00 0.00 0.053 0.00 0.00 ATOM 1145HB2 ARG 179G 3.414 37.965 10.137 1.00 0.00 0.053 0.00 0.00 ATOM 1146 CGARG 179G 3.154 38.110 8.029 1.00 0.00 −0.106 12.77 4.00 ATOM 1147 HG1ARG 179G 3.136 37.499 7.126 1.00 0.00 0.053 0.00 0.00 ATOM 1148 HG2 ARG179G 3.851 38.923 7.830 1.00 0.00 0.053 0.00 0.00 ATOM 1149 CD ARG 179G1.761 38.759 8.131 1.00 0.00 0.374 12.77 4.00 ATOM 1150 HD1 ARG 179G0.986 38.053 8.431 1.00 0.00 0.053 0.00 0.00 ATOM 1151 HD2 ARG 179G1.423 39.188 7.187 1.00 0.00 0.053 0.00 0.00 ATOM 1152 NE ARG 179G 1.71139.851 9.110 1.00 0.00 −0.819 9.00 −24.67 ATOM 1153 HE ARG 179G 2.54740.019 9.686 1.00 0.00 0.407 0.00 0.00 ATOM 1154 CZ ARG 179G 0.65240.640 9.302 1.00 0.00 0.796 6.95 4.00 ATOM 1155 NH1 ARG 179G −0.45340.463 8.586 1.00 0.00 −0.746 9.00 −24.67 ATOM 1156 HH1 ARG 179G −1.26841.074 8.737 1.00 0.00 0.407 0.00 0.00 ATOM 1157 HH1 ARG 179G −0.49439.714 7.879 1.00 0.00 0.407 0.00 0.00 ATOM 1158 NH2 ARG 179G 0.70041.617 10.202 1.00 0.00 −0.746 9.00 −24.67 ATOM 1159 HH2 ARG 179G −0.11942.223 10.347 1.00 0.00 0.407 0.00 0.00 ATOM 1160 HH2 ARG 179G 1.55641.767 10.754 1.00 0.00 0.407 0.00 0.00 ATOM 1161 C ARG 179G 3.45934.813 9.159 1.00 0.00 0.396 9.82 4.00 ATOM 1162 O ARG 179G 3.307 34.2258.086 1.00 0.00 −0.396 8.17 −17.40 ATOM 1163 N LYS 180S 4.311 34.40510.086 1.00 0.00 −0.650 9.00 −17.40 ATOM 1164 HN LYS 180S 4.378 34.92610.971 1.00 0.00 0.440 0.00 0.00 ATOM 1165 CA LYS 180S 5.155 33.2359.882 1.00 0.00 0.158 9.40 4.00 ATOM 1166 HA LYS 180S 5.464 33.216 8.8371.00 0.00 0.053 0.00 0.00 ATOM 1167 CB LYS 180S 6.416 33.362 10.750 1.000.00 −0.106 12.77 4.00 ATOM 1168 HB1 LYS 180S 7.182 32.632 10.489 1.000.00 0.053 0.00 0.00 ATOM 1169 HB2 LYS 180S 6.212 33.218 11.811 1.000.00 0.053 0.00 0.00 ATOM 1170 CG LYS 180S 7.080 34.732 10.629 1.00 0.00−0.106 12.77 4.00 ATOM 1171 HG1 LYS 180S 6.546 35.524 11.154 1.00 0.000.053 0.00 0.00 ATOM 1172 HG2 LYS 180S 7.169 35.085 9.602 1.00 0.000.053 0.00 0.00 ATOM 1173 CD LYS 180S 8.496 34.776 11.185 1.00 0.00−0.106 12.77 4.00 ATOM 1174 HD1 LYS 180S 8.950 35.761 11.087 1.00 0.000.053 0.00 0.00 ATOM 1175 HD2 LYS 180S 9.163 34.078 10.679 1.00 0.000.053 0.00 0.00 ATOM 1176 CE LYS 180S 8.550 34.426 12.655 1.00 0.000.099 12.77 4.00 ATOM 1177 HE1 LYS 180S 7.859 35.056 13.216 1.00 0.000.053 0.00 0.00 ATOM 1178 HE2 LYS 180S 9.558 34.579 13.040 1.00 0.000.053 0.00 0.00 ATOM 1179 NZ LYS 180S 8.171 33.002 12.856 1.00 0.00−0.045 13.25 −39.20 ATOM 1180 HZ1 LYS 180S 8.210 32.773 13.859 1.00 0.000.280 0.00 0.00 ATOM 1181 HZ2 LYS 180S 7.214 32.848 12.507 1.00 0.000.280 0.00 0.00 ATOM 1182 HZ3 LYS 180S 8.825 32.396 12.340 1.00 0.000.280 0.00 0.00 ATOM 1183 C LYS 180S 4.477 31.896 10.185 1.00 0.00 0.3969.82 4.00 ATOM 1184 O LYS 180S 5.102 30.850 10.068 1.00 0.00 −0.396 8.17−17.40 ATOM 1185 N PHE 181 3.197 31.904 10.529 1.00 0.00 −0.650 9.00−17.40 ATOM 1186 HN PHE 181 2.662 32.784 10.536 1.00 0.00 0.440 0.000.00 ATOM 1187 CA PHE 181 2.558 30.649 10.896 1.00 0.00 0.158 9.40 4.00ATOM 1188 HA PHE 181 3.295 29.855 10.772 1.00 0.00 0.053 0.00 0.00 ATOM1189 CB PHE 181 2.205 30.680 12.387 1.00 0.00 −0.106 12.77 4.00 ATOM1190 HB1 PHE 181 1.815 29.734 12.763 1.00 0.00 0.053 0.00 0.00 ATOM 1191HB2 PHE 181 1.445 31.419 12.640 1.00 0.00 0.053 0.00 0.00 ATOM 1192 CGPHE 181 3.377 31.003 13.279 1.00 0.00 0.000 7.26 0.60 ATOM 1193 CD1 PHE181 3.570 32.292 13.762 1.00 0.00 −0.127 10.80 0.60 ATOM 1194 HD1 PHE181 2.846 33.070 13.520 1.00 0.00 0.127 0.00 0.00 ATOM 1195 CD2 PHE 1814.313 30.023 13.603 1.00 0.00 −0.127 10.80 0.60 ATOM 1196 HD2 PHE 1814.176 29.005 13.235 1.00 0.00 0.127 0.00 0.00 ATOM 1197 CE1 PHE 1814.675 32.602 14.550 1.00 0.00 −0.127 10.80 0.60 ATOM 1198 HE1 PHE 1814.811 33.617 14.920 1.00 0.00 0.127 0.00 0.00 ATOM 1199 CE2 PHE 1815.422 30.327 14.391 1.00 0.00 −0.127 10.80 0.60 ATOM 1200 HE2 PHE 1816.147 29.551 14.636 1.00 0.00 0.127 0.00 0.00 ATOM 1201 CZ PHE 181 5.60031.622 14.863 1.00 0.00 −0.127 10.80 0.60 ATOM 1202 HZ PHE 181 6.46631.864 15.478 1.00 0.00 0.127 0.00 0.00 ATOM 1203 C PHE 181 1.334 30.23510.096 1.00 0.00 0.396 9.82 4.00 ATOM 1204 O PHE 181 0.460 29.562 10.6251.00 0.00 −0.396 8.17 −17.40 ATOM 1205 N GLN 182 1.264 30.615 8.822 1.000.00 −0.650 9.00 −17.40 ATOM 1206 HN GLN 182 2.021 31.169 8.399 1.000.00 0.440 0.00 0.00 ATOM 1207 CA GLN 182 0.104 30.235 8.040 1.00 0.000.158 9.40 4.00 ATOM 1208 HA GLN 182 −0.821 30.603 8.483 1.00 0.00 0.0530.00 0.00 ATOM 1209 CB GLN 182 0.146 30.857 6.644 1.00 0.00 −0.106 12.774.00 ATOM 1210 HB1 GLN 182 0.969 30.447 6.058 1.00 0.00 0.053 0.00 0.00ATOM 1211 HB2 GLN 182 0.280 31.937 6.701 1.00 0.00 0.053 0.00 0.00 ATOM1212 CG GLN 182 −1.142 30.587 5.890 1.00 0.00 −0.106 12.77 4.00 ATOM1213 HG1 GLN 182 −2.034 30.729 6.499 1.00 0.00 0.053 0.00 0.00 ATOM 1214HG2 GLN 182 −1.210 29.568 5.507 1.00 0.00 0.053 0.00 0.00 ATOM 1215 CDGLN 182 −1.326 31.478 4.695 1.00 0.00 0.396 9.82 4.00 ATOM 1216 OE1 GLN182 −2.264 31.298 3.924 1.00 0.00 −0.396 8.17 −17.40 ATOM 1217 NE2 GLN182 −0.437 32.452 4.530 1.00 0.00 −0.879 13.25 −17.40 ATOM 1218 HE2 GLN182 0.334 32.564 5.203 1.00 0.00 0.440 0.00 0.00 ATOM 1219 HE2 GLN 182−0.519 33.094 3.728 1.00 0.00 0.440 0.00 0.00 ATOM 1220 C GLN 182 −0.02928.718 7.922 1.00 0.00 0.396 9.82 4.00 ATOM 1221 O GLN 182 −1.139 28.2067.789 1.00 0.00 −0.396 8.17 −17.40 ATOM 1222 N GLY 183 1.094 27.9987.955 1.00 0.00 −0.650 9.00 −17.40 ATOM 1223 HN GLY 183 2.006 28.4668.045 1.00 0.00 0.440 0.00 0.00 ATOM 1224 CA GLY 183 1.022 26.551 7.8631.00 0.00 0.105 9.40 4.00 ATOM 1225 HA1 GLY 183 2.007 26.099 7.978 1.000.00 0.053 0.00 0.00 ATOM 1226 HA2 GLY 183 0.624 26.237 6.898 1.00 0.000.053 0.00 0.00 ATOM 1227 C GLY 183 0.120 25.976 8.945 1.00 0.00 0.3969.82 4.00 ATOM 1228 O GLY 183 −0.668 25.063 8.687 1.00 0.00 −0.396 8.17−17.40 ATOM 1229 N TYR 184 0.231 26.505 10.165 1.00 0.00 −0.650 9.00−17.40 ATOM 1230 HN TYR 184 0.909 27.262 10.329 1.00 0.00 0.440 0.000.00 ATOM 1231 CA TYR 184 −0.599 26.023 11.276 1.00 0.00 0.158 9.40 4.00ATOM 1232 HA TYR 184 −0.501 24.950 11.442 1.00 0.00 0.053 0.00 0.00 ATOM1233 CB TYR 184 −0.156 26.659 12.593 1.00 0.00 −0.106 12.77 4.00 ATOM1234 HB1 TYR 184 −0.796 26.364 13.424 1.00 0.00 0.053 0.00 0.00 ATOM1235 HB2 TYR 184 −0.177 27.747 12.548 1.00 0.00 0.053 0.00 0.00 ATOM1236 CG TYR 184 1.251 26.265 12.965 1.00 0.00 0.000 7.26 0.60 ATOM 1237CD1 TYR 184 2.330 27.088 12.651 1.00 0.00 −0.127 10.80 0.60 ATOM 1238HD1 TYR 184 2.145 28.054 12.181 1.00 0.00 0.127 0.00 0.00 ATOM 1239 CE1TYR 184 3.638 26.703 12.924 1.00 0.00 −0.127 10.80 0.60 ATOM 1240 HE1TYR 184 4.468 27.364 12.675 1.00 0.00 0.127 0.00 0.00 ATOM 1241 CD2 TYR184 1.510 25.040 13.566 1.00 0.00 −0.127 10.80 0.60 ATOM 1242 HD2 TYR184 0.679 24.385 13.828 1.00 0.00 0.127 0.00 0.00 ATOM 1243 CE2 TYR 1842.823 24.632 13.841 1.00 0.00 −0.127 10.80 0.60 ATOM 1244 HE2 TYR 1843.012 23.664 14.306 1.00 0.00 0.127 0.00 0.00 ATOM 1245 CZ TYR 184 3.87925.471 13.516 1.00 0.00 0.026 7.26 0.60 ATOM 1246 OH TYR 184 5.17425.084 13.777 1.00 0.00 −0.451 10.94 −17.40 ATOM 1247 HH TYR 184 5.22424.663 14.715 1.00 0.00 0.424 0.00 0.00 ATOM 1248 C TYR 184 −2.09326.280 11.056 1.00 0.00 0.396 9.82 4.00 ATOM 1249 O TYR 184 −2.93625.521 11.555 1.00 0.00 −0.396 8.17 −17.40 ATOM 1250 N TYR 185 −2.41927.352 10.330 1.00 0.00 −0.650 9.00 −17.40 ATOM 1251 HN TYR 185 −1.67327.957 9.958 1.00 0.00 0.440 0.00 0.00 ATOM 1252 CA TYR 185 −3.81227.679 10.055 1.00 0.00 0.158 9.40 4.00 ATOM 1253 HA TYR 185 −4.34227.653 11.007 1.00 0.00 0.053 0.00 0.00 ATOM 1254 CB TYR 185 −3.94229.069 9.406 1.00 0.00 −0.106 12.77 4.00 ATOM 1255 HB1 TYR 185 −4.89229.105 8.874 1.00 0.00 0.053 0.00 0.00 ATOM 1256 HB2 TYR 185 −3.10729.199 8.717 1.00 0.00 0.053 0.00 0.00 ATOM 1257 CG TYR 185 −3.91930.246 10.375 1.00 0.00 0.000 7.26 0.60 ATOM 1258 CD1 TYR 185 −2.77630.545 11.133 1.00 0.00 −0.127 10.80 0.60 ATOM 1259 HD1 TYR 185 −1.89129.914 11.043 1.00 0.00 0.127 0.00 0.00 ATOM 1260 CE1 TYR 185 −2.75531.638 12.000 1.00 0.00 −0.127 10.80 0.60 ATOM 1261 HE1 TYR 185 −1.86031.859 12.581 1.00 0.00 0.127 0.00 0.00 ATOM 1262 CD2 TYR 185 −5.04031.072 10.516 1.00 0.00 −0.127 10.80 0.60 ATOM 1263 HD2 TYR 185 −5.94030.855 9.941 1.00 0.00 0.127 0.00 0.00 ATOM 1264 CE2 TYR 185 −5.02532.167 11.378 1.00 0.00 −0.127 10.80 0.60 ATOM 1265 HE2 TYR 185 −5.90432.803 11.471 1.00 0.00 0.127 0.00 0.00 ATOM 1266 CZ TYR 185 −3.88132.441 12.117 1.00 0.00 0.026 7.26 0.60 ATOM 1267 OH TYR 185 −3.88733.503 12.996 1.00 0.00 −0.451 10.94 −17.40 ATOM 1268 HH TYR 185 −3.14034.165 12.740 1.00 0.00 0.424 0.00 0.00 ATOM 1269 C TYR 185 −4.34026.623 9.086 1.00 0.00 0.396 9.82 4.00 ATOM 1270 O TYR 185 −5.488 26.1669.196 1.00 0.00 −0.396 8.17 −17.40 ATOM 1271 N LYS 186S −3.495 26.2428.129 1.00 0.00 −0.650 9.00 −17.40 ATOM 1272 HN LYS 186S −2.554 26.6608.089 1.00 0.00 0.440 0.00 0.00 ATOM 1273 CA LYS 186S −3.875 25.2487.141 1.00 0.00 0.158 9.40 4.00 ATOM 1274 HA LYS 186S −4.802 25.5336.644 1.00 0.00 0.053 0.00 0.00 ATOM 1275 CB LYS 186S −2.814 25.1976.026 1.00 0.00 −0.106 12.77 4.00 ATOM 1276 HB1 LYS 186S −3.021 24.3885.324 1.00 0.00 0.053 0.00 0.00 ATOM 1277 HB2 LYS 186S −1.818 25.0326.439 1.00 0.00 0.053 0.00 0.00 ATOM 1278 CG LYS 186S −2.783 26.5145.232 1.00 0.00 −0.106 12.77 4.00 ATOM 1279 HG1 LYS 186S −2.438 27.3065.895 1.00 0.00 0.053 0.00 0.00 ATOM 1280 HG2 LYS 186S −3.791 26.7244.876 1.00 0.00 0.053 0.00 0.00 ATOM 1281 CD LYS 186S −1.865 26.4884.028 1.00 0.00 −0.106 12.77 4.00 ATOM 1282 HD1 LYS 186S −2.089 25.6133.417 1.00 0.00 0.053 0.00 0.00 ATOM 1283 HD2 LYS 186S −0.828 26.4394.361 1.00 0.00 0.053 0.00 0.00 ATOM 1284 CE LYS 186S −2.074 27.7573.197 1.00 0.00 0.099 12.77 4.00 ATOM 1285 HE1 LYS 186S −1.892 28.6723.759 1.00 0.00 0.053 0.00 0.00 ATOM 1286 HE2 LYS 186S −3.086 27.8512.805 1.00 0.00 0.053 0.00 0.00 ATOM 1287 NZ LYS 186S −1.181 27.8342.012 1.00 0.00 −0.045 13.25 −39.20 ATOM 1288 HZ1 LYS 186S −1.368 28.7051.496 1.00 0.00 0.280 0.00 0.00 ATOM 1289 HZ2 LYS 186S −0.198 27.8222.320 1.00 0.00 0.280 0.00 0.00 ATOM 1290 HZ3 LYS 186S −1.356 27.0261.396 1.00 0.00 0.280 0.00 0.00 ATOM 1291 C LYS 186S −4.085 23.889 7.7981.00 0.00 0.396 9.82 4.00 ATOM 1292 O LYS 186S −5.029 23.162 7.441 1.000.00 −0.396 8.17 −17.40 ATOM 1293 N ILE 187 −3.246 23.555 8.788 1.000.00 −0.650 9.00 −17.40 ATOM 1294 HN ILE 187 −2.494 24.204 9.061 1.000.00 0.440 0.00 0.00 ATOM 1295 CA ILE 187 −3.389 22.275 9.484 1.00 0.000.158 9.40 4.00 ATOM 1296 HA ILE 187 −3.351 21.458 8.762 1.00 0.00 0.0530.00 0.00 ATOM 1297 CB ILE 187 −2.242 22.027 10.521 1.00 0.00 −0.0539.40 4.00 ATOM 1298 HB ILE 187 −2.157 22.882 11.191 1.00 0.00 0.053 0.000.00 ATOM 1299 CG2 ILE 187 −2.546 20.781 11.341 1.00 0.00 −0.159 16.154.00 ATOM 1300 HG2 ILE 187 −1.744 20.614 12.060 1.00 0.00 0.053 0.000.00 ATOM 1301 HG2 ILE 187 −3.488 20.916 11.872 1.00 0.00 0.053 0.000.00 ATOM 1302 HG2 ILE 187 −2.623 19.919 10.678 1.00 0.00 0.053 0.000.00 ATOM 1303 CG1 ILE 187 −0.900 21.861 9.797 1.00 0.00 −0.106 12.774.00 ATOM 1304 HG1 ILE 187 −0.750 22.728 9.154 1.00 0.00 0.053 0.00 0.00ATOM 1305 HG1 ILE 187 −0.943 20.946 9.205 1.00 0.00 0.053 0.00 0.00 ATOM1306 CD1 ILE 187 0.315 21.756 10.720 1.00 0.00 −0.159 16.15 4.00 ATOM1307 HD1 ILE 187 1.218 21.641 10.121 1.00 0.00 0.053 0.00 0.00 ATOM 1308HD1 ILE 187 0.392 22.660 11.323 1.00 0.00 0.053 0.00 0.00 ATOM 1309 HD1ILE 187 0.201 20.891 11.374 1.00 0.00 0.053 0.00 0.00 ATOM 1310 C ILE187 −4.729 22.236 10.221 1.00 0.00 0.396 9.82 4.00 ATOM 1311 O ILE 187−5.483 21.258 10.116 1.00 0.00 −0.396 8.17 −17.40 ATOM 1312 N ALA 188−5.047 23.298 10.958 1.00 0.00 −0.650 9.00 −17.40 ATOM 1313 HN ALA 188−4.408 24.104 11.010 1.00 0.00 0.440 0.00 0.00 ATOM 1314 CA ALA 188−6.308 23.309 11.690 1.00 0.00 0.158 9.40 4.00 ATOM 1315 HA ALA 188−6.362 22.478 12.394 1.00 0.00 0.053 0.00 0.00 ATOM 1316 CB ALA 188−6.406 24.571 12.531 1.00 0.00 −0.159 16.15 4.00 ATOM 1317 HB1 ALA 188−7.350 24.573 13.075 1.00 0.00 0.053 0.00 0.00 ATOM 1318 HB2 ALA 188−5.578 24.601 13.240 1.00 0.00 0.053 0.00 0.00 ATOM 1319 HB3 ALA 188−6.359 25.445 11.882 1.00 0.00 0.053 0.00 0.00 ATOM 1320 C ALA 188−7.498 23.192 10.742 1.00 0.00 0.396 9.82 4.00 ATOM 1321 O ALA 188−8.394 22.359 10.950 1.00 0.00 −0.396 8.17 −17.40 ATOM 1322 N ARG 189G−7.511 24.015 9.691 1.00 0.00 −0.650 9.00 −17.40 ATOM 1323 HN ARG 189G−6.749 24.697 9.569 1.00 0.00 0.440 0.00 0.00 ATOM 1324 CA ARG 189G−8.596 23.959 8.709 1.00 0.00 0.158 9.40 4.00 ATOM 1325 HA ARG 189G−9.537 24.250 9.173 1.00 0.00 0.053 0.00 0.00 ATOM 1326 CB ARG 189G−8.351 24.916 7.534 1.00 0.00 −0.106 12.77 4.00 ATOM 1327 HB1 ARG 189G−7.335 24.844 7.144 1.00 0.00 0.053 0.00 0.00 ATOM 1328 HB2 ARG 189G−8.501 25.959 7.809 1.00 0.00 0.053 0.00 0.00 ATOM 1329 CG ARG 189G−9.290 24.641 6.348 1.00 0.00 −0.106 12.77 4.00 ATOM 1330 HG1 ARG 189G−10.334 24.653 6.658 1.00 0.00 0.053 0.00 0.00 ATOM 1331 HG2 ARG 189G−9.091 23.666 5.902 1.00 0.00 0.053 0.00 0.00 ATOM 1332 CD ARG 189G−9.123 25.693 5.250 1.00 0.00 0.374 12.77 4.00 ATOM 1333 HD1 ARG 189G−9.155 26.705 5.653 1.00 0.00 0.053 0.00 0.00 ATOM 1334 HD2 ARG 189G−9.910 25.620 4.499 1.00 0.00 0.053 0.00 0.00 ATOM 1335 NE ARG 189G−7.848 25.548 4.553 1.00 0.00 −0.819 9.00 −24.67 ATOM 1336 HE ARG 189G−7.272 24.719 4.762 1.00 0.00 0.407 0.00 0.00 ATOM 1337 CZ ARG 189G−7.388 26.421 3.666 1.00 0.00 0.796 6.95 4.00 ATOM 1338 NH1 ARG 189G−8.107 27.500 3.377 1.00 0.00 −0.746 9.00 −24.67 ATOM 1339 HH1 ARG 189G−7.757 28.182 2.689 1.00 0.00 0.407 0.00 0.00 ATOM 1340 HH1 ARG 189G−9.014 27.653 3.840 1.00 0.00 0.407 0.00 0.00 ATOM 1341 NH2 ARG 189G−6.224 26.213 3.068 1.00 0.00 −0.746 9.00 −24.67 ATOM 1342 HH2 ARG 189G−5.869 26.892 2.380 1.00 0.00 0.407 0.00 0.00 ATOM 1343 HH2 ARG 189G−5.673 25.371 3.291 1.00 0.00 0.407 0.00 0.00 ATOM 1344 C ARG 189G−8.736 22.540 8.161 1.00 0.00 0.396 9.82 4.00 ATOM 1345 O ARG 189G−9.855 22.035 8.035 1.00 0.00 −0.396 8.17 −17.40 ATOM 1346 N HIS 190S−7.615 21.889 7.830 1.00 0.00 −0.650 9.00 −17.40 ATOM 1347 HN HIS 190S−6.700 22.348 7.940 1.00 0.00 0.440 0.00 0.00 ATOM 1348 CA HIS 190S−7.690 20.519 7.309 1.00 0.00 0.158 9.40 4.00 ATOM 1349 HA HIS 190S−8.325 20.459 6.425 1.00 0.00 0.053 0.00 0.00 ATOM 1350 CB HIS 190S−6.326 19.994 6.848 1.00 0.00 −0.106 12.77 4.00 ATOM 1351 HB1 HIS 190S−5.620 19.848 7.666 1.00 0.00 0.053 0.00 0.00 ATOM 1352 HB2 HIS 190S−5.821 20.659 6.147 1.00 0.00 0.053 0.00 0.00 ATOM 1353 CG HIS 190S−6.404 18.668 6.150 1.00 0.00 −0.050 7.26 0.60 ATOM 1354 CD2 HIS 190S−7.456 18.007 5.602 1.00 0.00 −0.177 10.80 0.60 ATOM 1355 HD2 HIS 190S−8.496 18.331 5.607 1.00 0.00 0.127 0.00 0.00 ATOM 1356 ND1 HIS 190S−5.295 17.887 5.903 1.00 0.00 0.207 9.25 −17.40 ATOM 1357 HD1 HIS 190S−4.332 18.112 6.193 1.00 0.00 0.393 0.00 0.00 ATOM 1358 CE1 HIS 190S−5.657 16.804 5.236 1.00 0.00 −0.227 10.80 0.60 ATOM 1359 HE1 HIS 190S−4.991 16.006 4.905 1.00 0.00 0.127 0.00 0.00 ATOM 1360 NE2 HIS 190S−6.965 16.853 5.039 1.00 0.00 0.207 9.25 −17.40 ATOM 1361 HE2 HIS 190S−7.523 16.142 4.544 1.00 0.00 0.393 0.00 0.00 ATOM 1362 C HIS 190S−8.264 19.553 8.345 1.00 0.00 0.396 9.82 4.00 ATOM 1363 O HIS 190S−9.140 18.744 8.017 1.00 0.00 −0.396 8.17 −17.40 ATOM 1364 N TYR 191−7.771 19.609 9.584 1.00 0.00 −0.650 9.00 −17.40 ATOM 1365 HN TYR 191−7.011 20.269 9.803 1.00 0.00 0.440 0.00 0.00 ATOM 1366 CA TYR 191−8.303 18.736 10.635 1.00 0.00 0.158 9.40 4.00 ATOM 1367 HA TYR 191−8.098 17.688 10.411 1.00 0.00 0.053 0.00 0.00 ATOM 1368 CB TYR 191−7.663 19.042 11.995 1.00 0.00 −0.106 12.77 4.00 ATOM 1369 HB1 TYR 191−8.346 18.891 12.830 1.00 0.00 0.053 0.00 0.00 ATOM 1370 HB2 TYR 191−7.314 20.071 12.079 1.00 0.00 0.053 0.00 0.00 ATOM 1371 CG TYR 191−6.469 18.183 12.286 1.00 0.00 0.000 7.26 0.60 ATOM 1372 CD1 TYR 191−5.311 18.285 11.512 1.00 0.00 −0.127 10.80 0.60 ATOM 1373 HD1 TYR 191−5.275 19.001 10.691 1.00 0.00 0.127 0.00 0.00 ATOM 1374 CE1 TYR 191−4.206 17.490 11.771 1.00 0.00 −0.127 10.80 0.60 ATOM 1375 HE1 TYR 191−3.308 17.578 11.158 1.00 0.00 0.127 0.00 0.00 ATOM 1376 CD2 TYR 191−6.495 17.261 13.335 1.00 0.00 −0.127 10.80 0.60 ATOM 1377 HD2 TYR 191−7.392 17.169 13.947 1.00 0.00 0.127 0.00 0.00 ATOM 1378 CE2 TYR 191−5.396 16.460 13.609 1.00 0.00 −0.127 10.80 0.60 ATOM 1379 HE2 TYR 191−5.427 15.746 14.432 1.00 0.00 0.127 0.00 0.00 ATOM 1380 CZ TYR 191−4.254 16.574 12.825 1.00 0.00 0.026 7.26 0.60 ATOM 1381 OH TYR 191−3.164 15.771 13.087 1.00 0.00 −0.451 10.94 −17.40 ATOM 1382 HH TYR 191−3.457 14.970 13.665 1.00 0.00 0.424 0.00 0.00 ATOM 1383 C TYR 191−9.809 18.902 10.768 1.00 0.00 0.396 9.82 4.00 ATOM 1384 O TYR 191−10.550 17.916 10.865 1.00 0.00 −0.396 8.17 −17.40 ATOM 1385 N ARG 192G−10.274 20.149 10.767 1.00 0.00 −0.650 9.00 −17.40 ATOM 1386 HN ARG 192G−9.627 20.944 10.670 1.00 0.00 0.440 0.00 0.00 ATOM 1387 CA ARG 192G−11.705 20.378 10.904 1.00 0.00 0.158 9.40 4.00 ATOM 1388 HA ARG 192G−12.066 19.985 11.854 1.00 0.00 0.053 0.00 0.00 ATOM 1389 CB ARG 192G−12.019 21.869 10.893 1.00 0.00 −0.106 12.77 4.00 ATOM 1390 HB1 ARG 192G−11.918 22.316 9.904 1.00 0.00 0.053 0.00 0.00 ATOM 1391 HB2 ARG 192G−11.365 22.445 11.548 1.00 0.00 0.053 0.00 0.00 ATOM 1392 CG ARG 192G−13.433 22.178 11.344 1.00 0.00 −0.106 12.77 4.00 ATOM 1393 HG1 ARG 192G−13.591 21.897 12.385 1.00 0.00 0.053 0.00 0.00 ATOM 1394 HG2 ARG 192G−14.170 21.640 10.747 1.00 0.00 0.053 0.00 0.00 ATOM 1395 CD ARG 192G−13.746 23.656 11.223 1.00 0.00 0.374 12.77 4.00 ATOM 1396 HD1 ARG 192G−14.547 23.844 10.509 1.00 0.00 0.053 0.00 0.00 ATOM 1397 HD2 ARG 192G−12.881 24.228 10.888 1.00 0.00 0.053 0.00 0.00 ATOM 1398 NE ARG 192G−14.169 24.231 12.501 1.00 0.00 −0.819 9.00 −24.67 ATOM 1399 HE ARG 192G−13.914 23.729 13.364 1.00 0.00 0.407 0.00 0.00 ATOM 1400 CZ ARG 192G−14.863 25.362 12.618 1.00 0.00 0.796 6.95 4.00 ATOM 1401 NH1 ARG 192G−15.220 26.034 11.527 1.00 0.00 −0.746 9.00 −24.67 ATOM 1402 HH1 ARG192G −15.756 26.908 11.613 1.00 0.00 0.407 0.00 0.00 ATOM 1403 HH1 ARG192G −14.959 25.679 10.595 1.00 0.00 0.407 0.00 0.00 ATOM 1404 NH2 ARG192G −15.186 25.829 13.823 1.00 0.00 −0.746 9.00 −24.67 ATOM 1405 HH2ARG 192G −15.722 26.703 13.909 1.00 0.00 0.407 0.00 0.00 ATOM 1406 HH2ARG 192G −14.899 25.315 14.668 1.00 0.00 0.407 0.00 0.00 ATOM 1407 C ARG192G −12.469 19.687 9.777 1.00 0.00 0.396 9.82 4.00 ATOM 1408 O ARG 192G−13.436 18.976 10.018 1.00 0.00 −0.396 8.17 −17.40 ATOM 1409 N TRP 193−12.027 19.887 8.541 1.00 0.00 −0.650 9.00 −17.40 ATOM 1410 HN TRP 193−11.204 20.485 8.383 1.00 0.00 0.440 0.00 0.00 ATOM 1411 CA TRP 193−12.695 19.268 7.411 1.00 0.00 0.158 9.40 4.00 ATOM 1412 HA TRP 193−13.758 19.501 7.369 1.00 0.00 0.053 0.00 0.00 ATOM 1413 CB TRP 193−12.122 19.792 6.078 1.00 0.00 −0.106 12.77 4.00 ATOM 1414 HB1 TRP 193−11.075 19.519 5.944 1.00 0.00 0.053 0.00 0.00 ATOM 1415 HB2 TRP 193−12.172 20.878 6.006 1.00 0.00 0.053 0.00 0.00 ATOM 1416 CG TRP 193−12.871 19.242 4.874 1.00 0.00 0.000 7.26 0.60 ATOM 1417 CD2 TRP 193−12.535 18.074 4.114 1.00 0.00 0.000 6.80 0.60 ATOM 1418 CE2 TRP 193−13.549 17.898 3.134 1.00 0.00 −0.050 6.80 0.60 ATOM 1419 CD1 TRP 193−14.043 19.714 4.339 1.00 0.00 −0.177 10.80 0.60 ATOM 1420 HD1 TRP 193−14.575 20.598 4.690 1.00 0.00 0.127 0.00 0.00 ATOM 1421 NE1 TRP 193−14.453 18.913 3.295 1.00 0.00 −0.292 9.00 −17.40 ATOM 1422 HE1 TRP 193−15.301 19.055 2.728 1.00 0.00 0.393 0.00 0.00 ATOM 1423 CE3 TRP 193−11.479 17.156 4.166 1.00 0.00 −0.127 10.80 0.60 ATOM 1424 HE3 TRP 193−10.688 17.259 4.909 1.00 0.00 0.127 0.00 0.00 ATOM 1425 CZ2 TRP 193−13.532 16.841 2.211 1.00 0.00 −0.127 10.80 0.60 ATOM 1426 HZ2 TRP 193−14.321 16.726 1.468 1.00 0.00 0.127 0.00 0.00 ATOM 1427 CZ3 TRP 193−11.459 16.101 3.243 1.00 0.00 −0.127 10.80 0.60 ATOM 1428 HZ3 TRP 193−10.641 15.380 3.269 1.00 0.00 0.127 0.00 0.00 ATOM 1429 CH2 TRP 193−12.483 15.956 2.278 1.00 0.00 −0.127 10.80 0.60 ATOM 1430 HH2 TRP 193−12.439 15.125 1.573 1.00 0.00 0.127 0.00 0.00 ATOM 1431 C TRP 193−12.600 17.739 7.430 1.00 0.00 0.396 9.82 4.00 ATOM 1432 O TRP 193−13.615 17.049 7.230 1.00 0.00 −0.396 8.17 −17.40 ATOM 1433 N ALA 194−11.398 17.208 7.681 1.00 0.00 −0.650 9.00 −17.40 ATOM 1434 HN ALA 194−10.601 17.832 7.872 1.00 0.00 0.440 0.00 0.00 ATOM 1435 CA ALA 194−11.190 15.755 7.690 1.00 0.00 0.158 9.40 4.00 ATOM 1436 HA ALA 194−11.494 15.299 6.747 1.00 0.00 0.053 0.00 0.00 ATOM 1437 CB ALA 194−9.701 15.422 7.849 1.00 0.00 −0.159 16.15 4.00 ATOM 1438 HB1 ALA 194−9.568 14.340 7.853 1.00 0.00 0.053 0.00 0.00 ATOM 1439 HB2 ALA 194−9.141 15.852 7.019 1.00 0.00 0.053 0.00 0.00 ATOM 1440 HB3 ALA 194−9.333 15.836 8.788 1.00 0.00 0.053 0.00 0.00 ATOM 1441 C ALA 194−11.986 15.083 8.790 1.00 0.00 0.396 9.82 4.00 ATOM 1442 O ALA 194−12.639 14.068 8.552 1.00 0.00 −0.396 8.17 −17.40 ATOM 1443 N LEU 195−11.936 15.638 9.998 1.00 0.00 −0.650 9.00 −17.40 ATOM 1444 HN LEU 195−11.369 16.482 10.162 1.00 0.00 0.440 0.00 0.00 ATOM 1445 CA LEU 195−12.695 15.034 11.086 1.00 0.00 0.158 9.40 4.00 ATOM 1446 HA LEU 195−12.448 13.978 11.203 1.00 0.00 0.053 0.00 0.00 ATOM 1447 CB LEU 195−12.295 15.669 12.422 1.00 0.00 −0.106 12.77 4.00 ATOM 1448 HB1 LEU 195−12.965 15.377 13.230 1.00 0.00 0.053 0.00 0.00 ATOM 1449 HB2 LEU 195−12.310 16.758 12.378 1.00 0.00 0.053 0.00 0.00 ATOM 1450 CG LEU 195−10.874 15.261 12.853 1.00 0.00 −0.053 9.40 4.00 ATOM 1451 HG LEU 195−10.173 15.397 12.029 1.00 0.00 0.053 0.00 0.00 ATOM 1452 CD1 LEU 195−10.420 16.097 14.007 1.00 0.00 −0.159 16.15 4.00 ATOM 1453 HD1 LEU 195−9.414 15.796 14.300 1.00 0.00 0.053 0.00 0.00 ATOM 1454 HD1 LEU 195−10.414 17.147 13.715 1.00 0.00 0.053 0.00 0.00 ATOM 1455 HD1 LEU 195−11.099 15.957 14.847 1.00 0.00 0.053 0.00 0.00 ATOM 1456 CD2 LEU 195−10.849 13.777 13.218 1.00 0.00 −0.159 16.15 4.00 ATOM 1457 HD2 LEU 195−9.841 13.494 13.522 1.00 0.00 0.053 0.00 0.00 ATOM 1458 HD2 LEU 195−11.541 13.592 14.039 1.00 0.00 0.053 0.00 0.00 ATOM 1459 HD2 LEU 195−11.146 13.184 12.353 1.00 0.00 0.053 0.00 0.00 ATOM 1460 C LEU 195−14.208 15.131 10.833 1.00 0.00 0.396 9.82 4.00 ATOM 1461 O LEU 195−14.958 14.225 11.191 1.00 0.00 −0.396 8.17 −17.40 ATOM 1462 N GLY 196−14.644 16.219 10.206 1.00 0.00 −0.650 9.00 −17.40 ATOM 1463 HN GLY 196−13.975 16.955 9.939 1.00 0.00 0.440 0.00 0.00 ATOM 1464 CA GLY 196−16.055 16.381 9.893 1.00 0.00 0.105 9.40 4.00 ATOM 1465 HA1 GLY 196−16.226 17.375 9.481 1.00 0.00 0.053 0.00 0.00 ATOM 1466 HA2 GLY 196−16.647 16.259 10.800 1.00 0.00 0.053 0.00 0.00 ATOM 1467 C GLY 196−16.475 15.334 8.873 1.00 0.00 0.396 9.82 4.00 ATOM 1468 O GLY 196−17.610 14.865 8.884 1.00 0.00 −0.396 8.17 −17.40 ATOM 1469 N GLN 197−15.571 14.965 7.972 1.00 0.00 −0.650 9.00 −17.40 ATOM 1470 HN GLN 197−14.638 15.403 7.973 1.00 0.00 0.440 0.00 0.00 ATOM 1471 CA GLN 197−15.890 13.943 6.981 1.00 0.00 0.158 9.40 4.00 ATOM 1472 HA GLN 197−16.796 14.223 6.443 1.00 0.00 0.053 0.00 0.00 ATOM 1473 CB GLN 197−14.749 13.812 5.955 1.00 0.00 −0.106 12.77 4.00 ATOM 1474 HB1 GLN 197−14.887 12.878 5.410 1.00 0.00 0.053 0.00 0.00 ATOM 1475 HB2 GLN 197−13.803 13.806 6.497 1.00 0.00 0.053 0.00 0.00 ATOM 1476 CG GLN 197−14.681 14.942 4.922 1.00 0.00 −0.106 12.77 4.00 ATOM 1477 HG1 GLN 197−13.827 14.852 4.250 1.00 0.00 0.053 0.00 0.00 ATOM 1478 HG2 GLN 197−14.598 15.928 5.377 1.00 0.00 0.053 0.00 0.00 ATOM 1479 CD GLN 197−15.913 15.000 4.023 1.00 0.00 0.396 9.82 4.00 ATOM 1480 OE1 GLN 197−16.246 14.024 3.350 1.00 0.00 −0.396 8.17 −17.40 ATOM 1481 NE2 GLN 197−16.594 16.147 4.011 1.00 0.00 −0.879 13.25 −17.40 ATOM 1482 HE2 GLN 197−16.279 16.938 4.590 1.00 0.00 0.440 0.00 0.00 ATOM 1483 HE2 GLN 197−17.434 16.241 3.422 1.00 0.00 0.440 0.00 0.00 ATOM 1484 C GLN 197−16.113 12.594 7.683 1.00 0.00 0.396 9.82 4.00 ATOM 1485 O GLN 197−17.068 11.870 7.387 1.00 0.00 −0.396 8.17 −17.40 ATOM 1486 N ILE 198−15.213 12.269 8.607 1.00 0.00 −0.650 9.00 −17.40 ATOM 1487 HN ILE 198−14.443 12.926 8.797 1.00 0.00 0.440 0.00 0.00 ATOM 1488 CA ILE 198−15.267 11.022 9.363 1.00 0.00 0.158 9.40 4.00 ATOM 1489 HA ILE 198−15.221 10.136 8.729 1.00 0.00 0.053 0.00 0.00 ATOM 1490 CB ILE 198−14.068 10.937 10.370 1.00 0.00 −0.053 9.40 4.00 ATOM 1491 HB ILE 198−13.945 11.893 10.878 1.00 0.00 0.053 0.00 0.00 ATOM 1492 CG2 ILE 198−14.338 9.861 11.395 1.00 0.00 −0.159 16.15 4.00 ATOM 1493 HG2 ILE 198−13.502 9.805 12.092 1.00 0.00 0.053 0.00 0.00 ATOM 1494 HG2 ILE 198−15.251 10.099 11.940 1.00 0.00 0.053 0.00 0.00 ATOM 1495 HG2 ILE 198−14.455 8.901 10.892 1.00 0.00 0.053 0.00 0.00 ATOM 1496 CG1 ILE 198−12.745 10.685 9.639 1.00 0.00 −0.106 12.77 4.00 ATOM 1497 HG1 ILE 198−11.931 10.806 10.354 1.00 0.00 0.053 0.00 0.00 ATOM 1498 HG1 ILE 198−12.658 11.410 8.830 1.00 0.00 0.053 0.00 0.00 ATOM 1499 CD1 ILE 198−12.613 9.297 9.026 1.00 0.00 −0.159 16.15 4.00 ATOM 1500 HD1 ILE 198−11.646 9.208 8.530 1.00 0.00 0.053 0.00 0.00 ATOM 1501 HD1 ILE 198−12.688 8.544 9.810 1.00 0.00 0.053 0.00 0.00 ATOM 1502 HD1 ILE 198−13.409 9.143 8.298 1.00 0.00 0.053 0.00 0.00 ATOM 1503 C ILE 198−16.549 10.875 10.187 1.00 0.00 0.396 9.82 4.00 ATOM 1504 O ILE 198−17.201 9.817 10.190 1.00 0.00 −0.396 8.17 −17.40 ATOM 1505 N PHE 199−16.901 11.936 10.903 1.00 0.00 −0.650 9.00 −17.40 ATOM 1506 HN PHE 199−16.348 12.802 10.836 1.00 0.00 0.440 0.00 0.00 ATOM 1507 CA PHE 199−18.062 11.886 11.783 1.00 0.00 0.158 9.40 4.00 ATOM 1508 HA PHE 199−18.210 10.844 12.066 1.00 0.00 0.053 0.00 0.00 ATOM 1509 CB PHE 199−17.737 12.622 13.089 1.00 0.00 −0.106 12.77 4.00 ATOM 1510 HB1 PHE 199−18.551 12.611 13.813 1.00 0.00 0.053 0.00 0.00 ATOM 1511 HB2 PHE 199−17.499 13.676 12.951 1.00 0.00 0.053 0.00 0.00 ATOM 1512 CG PHE 199−16.550 12.051 13.831 1.00 0.00 0.000 7.26 0.60 ATOM 1513 CD1 PHE 199−15.377 12.777 13.949 1.00 0.00 −0.127 10.80 0.60 ATOM 1514 HD1 PHE 199−15.307 13.760 13.485 1.00 0.00 0.127 0.00 0.00 ATOM 1515 CD2 PHE 199−16.614 10.787 14.426 1.00 0.00 −0.127 10.80 0.60 ATOM 1516 HD2 PHE 199−17.528 10.199 14.341 1.00 0.00 0.127 0.00 0.00 ATOM 1517 CE1 PHE 199−14.280 12.272 14.652 1.00 0.00 −0.127 10.80 0.60 ATOM 1518 HE1 PHE 199−13.368 12.863 14.735 1.00 0.00 0.127 0.00 0.00 ATOM 1519 CE2 PHE 199−15.514 10.262 15.134 1.00 0.00 −0.127 10.80 0.60 ATOM 1520 HE2 PHE 199−15.576 9.273 15.589 1.00 0.00 0.127 0.00 0.00 ATOM 1521 CZ PHE 199−14.349 11.011 15.248 1.00 0.00 −0.127 10.80 0.60 ATOM 1522 HZ PHE 199−13.495 10.616 15.799 1.00 0.00 0.127 0.00 0.00 ATOM 1523 C PHE 199−19.399 12.375 11.236 1.00 0.00 0.396 9.82 4.00 ATOM 1524 O PHE 199−20.447 12.015 11.776 1.00 0.00 −0.396 8.17 −17.40 ATOM 1525 N HIS 200S−19.381 13.177 10.173 1.00 0.00 −0.650 9.00 −17.40 ATOM 1526 HN HIS 200S−18.480 13.443 9.751 1.00 0.00 0.440 0.00 0.00 ATOM 1527 CA HIS 200S−20.627 13.683 9.598 1.00 0.00 0.158 9.40 4.00 ATOM 1528 HA HIS 200S−21.476 13.558 10.269 1.00 0.00 0.053 0.00 0.00 ATOM 1529 CB HIS 200S−20.539 15.186 9.317 1.00 0.00 −0.106 12.77 4.00 ATOM 1530 HB1 HIS 200S−21.467 15.501 8.840 1.00 0.00 0.053 0.00 0.00 ATOM 1531 HB2 HIS 200S−19.690 15.363 8.656 1.00 0.00 0.053 0.00 0.00 ATOM 1532 CG HIS 200S−20.347 16.023 10.542 1.00 0.00 −0.050 7.26 0.60 ATOM 1533 CD2 HIS 200S−19.545 17.089 10.775 1.00 0.00 −0.177 10.80 0.60 ATOM 1534 HD2 HIS 200S−18.861 17.552 10.064 1.00 0.00 0.127 0.00 0.00 ATOM 1535 ND1 HIS 200S−21.034 15.792 11.718 1.00 0.00 0.207 9.25 −17.40 ATOM 1536 HD1 HIS 200S−21.728 15.046 11.865 1.00 0.00 0.393 0.00 0.00 ATOM 1537 CE1 HIS 200S−20.659 16.679 12.624 1.00 0.00 −0.227 10.80 0.60 ATOM 1538 HE1 HIS 200S−21.030 16.742 13.646 1.00 0.00 0.127 0.00 0.00 ATOM 1539 NE2 HIS 200S−19.756 17.477 12.078 1.00 0.00 0.207 9.25 −17.40 ATOM 1540 HE2 HIS 200S−19.286 18.261 12.552 1.00 0.00 0.393 0.00 0.00 ATOM 1541 C HIS 200S−20.998 12.980 8.309 1.00 0.00 0.396 9.82 4.00 ATOM 1542 O HIS 200S−22.166 12.703 8.063 1.00 0.00 −0.396 8.17 −17.40 ATOM 1543 N ASN 201−20.008 12.702 7.474 1.00 0.00 −0.650 9.00 −17.40 ATOM 1544 HN ASN 201−19.041 12.954 7.724 1.00 0.00 0.440 0.00 0.00 ATOM 1545 CA ASN 201−20.277 12.045 6.212 1.00 0.00 0.158 9.40 4.00 ATOM 1546 HA ASN 201−21.274 12.290 5.848 1.00 0.00 0.053 0.00 0.00 ATOM 1547 CB ASN 201−19.311 12.564 5.156 1.00 0.00 −0.106 12.77 4.00 ATOM 1548 HB1 ASN 201−19.530 12.150 4.171 1.00 0.00 0.053 0.00 0.00 ATOM 1549 HB2 ASN 201−18.279 12.303 5.392 1.00 0.00 0.053 0.00 0.00 ATOM 1550 CG ASN 201−19.375 14.069 5.033 1.00 0.00 0.396 9.82 4.00 ATOM 1551 OD1 ASN 201−20.168 14.612 4.256 1.00 0.00 −0.396 8.17 −17.40 ATOM 1552 ND2 ASN 201−18.563 14.760 5.827 1.00 0.00 −0.879 13.25 −17.40 ATOM 1553 HD2 ASN 201−17.917 14.265 6.459 1.00 0.00 0.440 0.00 0.00 ATOM 1554 HD2 ASN 201−18.579 15.789 5.809 1.00 0.00 0.440 0.00 0.00 ATOM 1555 C ASN 201−20.192 10.543 6.354 1.00 0.00 0.396 9.82 4.00 ATOM 1556 O ASN 201−21.192 9.852 6.124 1.00 0.00 −0.396 8.17 −17.40 ATOM 1557 N PHE 202−19.026 10.022 6.739 1.00 0.00 −0.650 9.00 −17.40 ATOM 1558 HN PHE 202−18.216 10.634 6.914 1.00 0.00 0.440 0.00 0.00 ATOM 1559 CA PHE 202−18.906 8.581 6.910 1.00 0.00 0.158 9.40 4.00 ATOM 1560 HA PHE 202−19.282 8.065 6.026 1.00 0.00 0.053 0.00 0.00 ATOM 1561 CB PHE 202−17.439 8.151 7.047 1.00 0.00 −0.106 12.77 4.00 ATOM 1562 HB1 PHE 202−17.315 7.099 7.305 1.00 0.00 0.053 0.00 0.00 ATOM 1563 HB2 PHE 202−16.894 8.697 7.816 1.00 0.00 0.053 0.00 0.00 ATOM 1564 CG PHE 202−16.632 8.343 5.783 1.00 0.00 0.000 7.26 0.60 ATOM 1565 CD1 PHE 202−15.910 9.511 5.569 1.00 0.00 −0.127 10.80 0.60 ATOM 1566 HD1 PHE 202−15.916 10.292 6.329 1.00 0.00 0.127 0.00 0.00 ATOM 1567 CD2 PHE 202−16.609 7.355 4.801 1.00 0.00 −0.127 10.80 0.60 ATOM 1568 HD2 PHE 202−17.169 6.432 4.952 1.00 0.00 0.127 0.00 0.00 ATOM 1569 CE1 PHE 202−15.173 9.701 4.390 1.00 0.00 −0.127 10.80 0.60 ATOM 1570 HE1 PHE 202−14.615 10.624 4.237 1.00 0.00 0.127 0.00 0.00 ATOM 1571 CE2 PHE 202−15.873 7.534 3.620 1.00 0.00 −0.127 10.80 0.60 ATOM 1572 HE2 PHE 202−15.862 6.752 2.860 1.00 0.00 0.127 0.00 0.00 ATOM 1573 CZ PHE 202−15.156 8.710 3.419 1.00 0.00 −0.127 10.80 0.60 ATOM 1574 HZ PHE 202−14.583 8.851 2.502 1.00 0.00 0.127 0.00 0.00 ATOM 1575 C PHE 202−19.710 8.127 8.123 1.00 0.00 0.396 9.82 4.00 ATOM 1576 O PHE 202−20.163 6.977 8.178 1.00 0.00 −0.396 8.17 −17.40 ATOM 1577 N ASN 203−19.874 9.028 9.090 1.00 0.00 −0.650 9.00 −17.40 ATOM 1578 HN ASN 203−19.429 9.951 8.984 1.00 0.00 0.440 0.00 0.00 ATOM 1579 CA ASN 203−20.661 8.761 10.299 1.00 0.00 0.158 9.40 4.00 ATOM 1580 HA ASN 203−20.675 9.668 10.902 1.00 0.00 0.053 0.00 0.00 ATOM 1581 CB ASN 203−22.116 8.473 9.888 1.00 0.00 −0.106 12.77 4.00 ATOM 1582 HB1 ASN 203−22.247 7.482 9.451 1.00 0.00 0.053 0.00 0.00 ATOM 1583 HB2 ASN 203−22.496 9.175 9.146 1.00 0.00 0.053 0.00 0.00 ATOM 1584 CG ASN 203−23.090 8.541 11.057 1.00 0.00 0.396 9.82 4.00 ATOM 1585 OD1 ASN 203−24.155 7.916 11.018 1.00 0.00 −0.396 8.17 −17.40 ATOM 1586 ND2 ASN 203−22.743 9.309 12.096 1.00 0.00 −0.879 13.25 −17.40 ATOM 1587 HD2 ASN 203−21.844 9.812 12.086 1.00 0.00 0.440 0.00 0.00 ATOM 1588 HD2 ASN 203−23.374 9.396 12.905 1.00 0.00 0.440 0.00 0.00 ATOM 1589 C ASN 203−20.117 7.625 11.184 1.00 0.00 0.396 9.82 4.00 ATOM 1590 O ASN 203−20.870 6.768 11.660 1.00 0.00 −0.396 8.17 −17.40 ATOM 1591 N TYR 204−18.807 7.631 11.406 1.00 0.00 −0.650 9.00 −17.40 ATOM 1592 HN TYR 204−18.234 8.370 10.974 1.00 0.00 0.440 0.00 0.00 ATOM 1593 CA TYR 204−18.149 6.630 12.238 1.00 0.00 0.158 9.40 4.00 ATOM 1594 HA TYR 204−18.629 5.667 12.062 1.00 0.00 0.053 0.00 0.00 ATOM 1595 CB TYR 204−16.669 6.523 11.862 1.00 0.00 −0.106 12.77 4.00 ATOM 1596 HB1 TYR 204−16.159 5.953 12.639 1.00 0.00 0.053 0.00 0.00 ATOM 1597 HB2 TYR 204−16.259 7.531 11.793 1.00 0.00 0.053 0.00 0.00 ATOM 1598 CG TYR 204−16.409 5.832 10.541 1.00 0.00 0.00 07.26 0.60 ATOM 1599 CD1 TYR 204−15.745 6.487 9.499 1.00 0.00 −0.127 10.80 0.60 ATOM 1600 HD1 TYR 204−15.440 7.525 9.626 1.00 0.00 0.127 0.00 0.00 ATOM 1601 CE1 TYR 204−15.465 5.828 8.294 1.00 0.00 −0.127 10.80 0.60 ATOM 1602 HE1 TYR 204−14.944 6.349 7.491 1.00 0.00 0.127 0.00 0.00 ATOM 1603 CD2 TYR 204−16.792 4.505 10.344 1.00 0.00 −0.127 10.80 0.60 ATOM 1604 HD2 TYR 204−17.312 3.974 11.141 1.00 0.00 0.127 0.00 0.00 ATOM 1605 CE2 TYR 204−16.519 3.843 9.140 1.00 0.00 −0.127 10.80 0.60 ATOM 1606 HE2 TYR 204−16.830 2.807 9.004 1.00 0.00 0.127 0.00 0.00 ATOM 1607 CZ TYR 204−15.857 4.501 8.130 1.00 0.00 0.026 7.26 0.60 ATOM 1608 OH TYR 204−15.548 3.809 6.983 1.00 0.00 −0.451 10.94 −17.40 ATOM 1609 HH TYR 204−15.959 4.289 6.170 1.00 0.00 0.424 0.00 0.00 ATOM 1610 C TYR 204−18.298 7.044 13.696 1.00 0.00 0.396 9.82 4.00 ATOM 1611 O TYR 204−18.378 8.233 14.000 1.00 0.00 −0.396 8.17 −17.40 ATOM 1612 N PRO 205−18.300 6.068 14.620 1.00 0.00 −0.422 9.00 −17.40 ATOM 1613 CD PRO 205−18.114 4.621 14.383 1.00 0.00 0.105 12.77 4.00 ATOM 1614 HD1 PRO 205−17.200 4.427 13.821 1.00 0.00 0.053 0.00 0.00 ATOM 1615 HD2 PRO 205−18.945 4.204 13.815 1.00 0.00 0.053 0.00 0.00 ATOM 1616 CA PRO 205−18.451 6.338 16.049 1.00 0.00 0.158 9.40 4.00 ATOM 1617 HA PRO 205−19.201 7.118 16.171 1.00 0.00 0.053 0.00 0.00 ATOM 1618 CB PRO 205−18.920 5.000 16.583 1.00 0.00 −0.106 12.77 4.00 ATOM 1619 HB1 PRO 205−19.981 4.841 16.390 1.00 0.00 0.053 0.00 0.00 ATOM 1620 HB2 PRO 205−18.770 4.924 17.660 1.00 0.00 0.053 0.00 0.00 ATOM 1621 CG PRO 205−18.046 4.053 15.811 1.00 0.00 −0.106 12.77 4.00 ATOM 1622 HG1 PRO 205−18.426 3.032 15.864 1.00 0.00 0.053 0.00 0.00 ATOM 1623 HG2 PRO 205−17.028 4.047 16.201 1.00 0.00 0.053 0.00 0.00 ATOM 1624 C PRO 205−17.179 6.810 16.739 1.00 0.00 0.396 9.82 4.00 ATOM 1625 O PRO 205−17.216 7.255 17.886 1.00 0.00 −0.396 8.17 −17.40 ATOM 1626 N ALA 206−16.059 6.705 16.029 1.00 0.00 −0.650 9.00 −17.40 ATOM 1627 HN ALA 206−16.110 6.340 15.067 1.00 0.00 0.440 0.00 0.00 ATOM 1628 CA ALA 206−14.762 7.090 16.569 1.00 0.00 0.158 9.40 4.00 ATOM 1629 HA ALA 206−14.844 8.098 16.974 1.00 0.00 0.053 0.00 0.00 ATOM 1630 CB ALA 206−14.365 6.119 17.681 1.00 0.00 −0.159 16.15 4.00 ATOM 1631 HB1 ALA 206−13.394 6.406 18.085 1.00 0.00 0.053 0.00 0.00 ATOM 1632 HB2 ALA 206−15.112 6.149 18.474 1.00 0.00 0.053 0.00 0.00 ATOM 1633 HB3 ALA 206−14.304 5.108 17.277 1.00 0.00 0.053 0.00 0.00 ATOM 1634 C ALA 206−13.739 7.050 15.438 1.00 0.00 0.396 9.82 4.00 ATOM 1635 O ALA 206−14.068 6.651 14.311 1.00 0.00 −0.396 8.17 −17.40 ATOM 1636 N ALA 207−12.509 7.480 15.722 1.00 0.00 −0.650 9.00 −17.40 ATOM 1637 HN ALA 207−12.304 7.833 16.667 1.00 0.00 0.440 0.00 0.00 ATOM 1638 CA ALA 207−11.442 7.461 14.718 1.00 0.00 0.158 9.40 4.00 ATOM 1639 HA ALA 207−11.420 6.542 14.132 1.00 0.00 0.053 0.00 0.00 ATOM 1640 CB ALA 207−11.669 8.581 13.708 1.00 0.00 −0.159 16.15 4.00 ATOM 1641 HB1 ALA 207−10.874 8.565 12.962 1.00 0.00 0.053 0.00 0.00 ATOM 1642 HB2 ALA 207−12.631 8.437 13.216 1.00 0.00 0.053 0.00 0.00 ATOM 1643 HB3 ALA 207−11.664 9.541 14.223 1.00 0.00 0.053 0.00 0.00 ATOM 1644 C ALA 207−10.042 7.593 15.324 1.00 0.00 0.396 9.82 4.00 ATOM 1645 O ALA 207−9.849 8.232 16.369 1.00 0.00 −0.396 8.17 −17.40 ATOM 1646 N VAL 208−9.062 6.973 14.676 1.00 0.00 −0.650 9.00 −17.40 ATOM 1647 HN VAL 208−9.283 6.402 13.847 1.00 0.00 0.440 0.00 0.00 ATOM 1648 CA VAL 208−7.680 7.087 15.118 1.00 0.00 0.158 9.40 4.00 ATOM 1649 HA VAL 208−7.748 7.519 16.116 1.00 0.00 0.053 0.00 0.00 ATOM 1650 CB VAL 208−6.951 5.709 15.173 1.00 0.00 −0.053 9.40 4.00 ATOM 1651 HB VAL 208−7.041 5.192 14.217 1.00 0.00 0.053 0.00 0.00 ATOM 1652 CG1 VAL 208−5.449 5.905 15.484 1.00 0.00 −0.159 16.15 4.00 ATOM 1653 HG1 VAL 208−4.954 4.934 15.519 1.00 0.00 0.053 0.00 0.00 ATOM 1654 HG1 VAL 208−4.993 6.516 14.705 1.00 0.00 0.053 0.00 0.00 ATOM 1655 HG1 VAL 208−5.338 6.402 16.447 1.00 0.00 0.053 0.00 0.00 ATOM 1656 CG2 VAL 208−7.569 4.837 16.278 1.00 0.00 −0.159 16.15 4.00 ATOM 1657 HG2 VAL 208−7.056 3.875 16.312 1.00 0.00 0.053 0.00 0.00 ATOM 1658 HG2 VAL 208−7.463 5.339 17.239 1.00 0.00 0.053 0.00 0.00 ATOM 1659 HG2 VAL 208−8.626 4.677 16.066 1.00 0.00 0.053 0.00 0.00 ATOM 1660 C VAL 208 −7.0238.005 14.086 1.00 0.00 0.396 9.82 4.00 ATOM 1661 O VAL 208 −6.944 7.67812.895 1.00 0.00 −0.396 8.17 −17.40 ATOM 1662 N VAL 209 −6.573 9.16114.561 1.00 0.00 −0.650 9.00 −17.40 ATOM 1663 HN VAL 209 −6.686 9.35515.566 1.00 0.00 0.440 0.00 0.00 ATOM 1664 CA VAL 209 −5.924 10.17113.726 1.00 0.00 0.158 9.40 4.00 ATOM 1665 HA VAL 209 −6.351 10.14712.723 1.00 0.00 0.053 0.00 0.00 ATOM 1666 CB VAL 209 −6.101 11.59714.334 1.00 0.00 −0.053 9.40 4.00 ATOM 1667 HB VAL 209 −5.550 11.66815.271 1.00 0.00 0.053 0.00 0.00 ATOM 1668 CG1 VAL 209 −5.572 12.63813.364 1.00 0.00 −0.159 16.15 4.00 ATOM 1669 HG1 VAL 209 −5.697 13.63213.793 1.00 0.00 0.053 0.00 0.00 ATOM 1670 HG1 VAL 209 −4.514 12.45513.175 1.00 0.00 0.053 0.00 0.00 ATOM 1671 HG1 VAL 209 −6.123 12.57512.426 1.00 0.00 0.053 0.00 0.00 ATOM 1672 CG2 VAL 209 −7.567 11.86914.664 1.00 0.00 −0.159 16.15 4.00 ATOM 1673 HG2 VAL 209 −7.665 12.86815.086 1.00 0.00 0.053 0.00 0.00 ATOM 1674 HG2 VAL 209 −8.163 11.79913.754 1.00 0.00 0.053 0.00 0.00 ATOM 1675 HG2 VAL 209 −7.919 11.13315.387 1.00 0.00 0.053 0.00 0.00 ATOM 1676 C VAL 209 −4.418 9.882 13.6431.00 0.00 0.396 9.82 4.00 ATOM 1677 O VAL 209 −3.726 9.828 14.668 1.000.00 −0.396 8.17 −17.40 ATOM 1678 N VAL 210 −3.918 9.748 12.419 1.000.00 −0.650 9.00 −17.40 ATOM 1679 HN VAL 210 −4.547 9.856 11.611 1.000.00 0.440 0.00 0.00 ATOM 1680 CA VAL 210 −2.504 9.452 12.177 1.00 0.000.158 9.40 4.00 ATOM 1681 HA VAL 210 −1.907 9.566 13.082 1.00 0.00 0.0530.00 0.00 ATOM 1682 CB VAL 210 −2.329 8.005 11.668 1.00 0.00 −0.053 9.404.00 ATOM 1683 HB VAL 210 −2.855 7.884 10.721 1.00 0.00 0.053 0.00 0.00ATOM 1684 CG1 VAL 210 −0.851 7.712 11.464 1.00 0.00 −0.159 16.15 4.00ATOM 1685 HG1 VAL 210 −0.728 6.690 11.104 1.00 0.00 0.053 0.00 0.00 ATOM1686 HG1 VAL 210 −0.440 8.406 10.730 1.00 0.00 0.053 0.00 0.00 ATOM 1687HG1 VAL 210 −0.322 7.829 12.410 1.00 0.00 0.053 0.00 0.00 ATOM 1688 CG2VAL 210 −2.961 7.015 12.663 1.00 0.00 −0.159 16.15 4.00 ATOM 1689 HG2VAL 210 −2.832 5.997 12.295 1.00 0.00 0.053 0.00 0.00 ATOM 1690 HG2 VAL210 −2.474 7.114 13.633 1.00 0.00 0.053 0.00 0.00 ATOM 1691 HG2 VAL 210−4.024 7.231 12.766 1.00 0.00 0.053 0.00 0.00 ATOM 1692 C VAL 210 −1.90510.379 11.124 1.00 0.00 0.396 9.82 4.00 ATOM 1693 O VAL 210 −2.32710.357 9.971 1.00 0.00 −0.396 8.17 −17.40 ATOM 1694 N GLU 211 −0.92511.191 11.505 1.00 0.00 −0.650 9.00 −17.40 ATOM 1695 HN GLU 211 −0.59511.193 12.481 1.00 0.00 0.440 0.00 0.00 ATOM 1696 CA GLU 211 −0.32612.076 10.520 1.00 0.00 0.158 9.40 4.00 ATOM 1697 HA GLU 211 −1.10712.559 9.933 1.00 0.00 0.053 0.00 0.00 ATOM 1698 CB GLU 211 0.404 13.22511.220 1.00 0.00 −0.106 12.77 4.00 ATOM 1699 HB1 GLU 211 0.929 13.83110.482 1.00 0.00 0.053 0.00 0.00 ATOM 1700 HB2 GLU 211 1.124 12.82411.932 1.00 0.00 0.053 0.00 0.00 ATOM 1701 CG GLU 211 −0.605 14.10211.965 1.00 0.00 −0.106 12.77 4.00 ATOM 1702 HG1 GLU 211 −1.101 13.49012.718 1.00 0.00 0.053 0.00 0.00 ATOM 1703 HG2 GLU 211 −1.328 14.48211.243 1.00 0.00 0.053 0.00 0.00 ATOM 1704 CD GLU 211 0.012 15.28612.667 1.00 0.00 0.399 9.82 4.00 ATOM 1705 OE1 GLU 211 1.175 15.18013.104 1.00 0.00 −0.396 8.17 −18.95 ATOM 1706 OE2 GLU 211 −0.681 16.32412.799 1.00 0.00 −0.427 8.17 −18.95 ATOM 1707 HE2 GLU 211 −0.139 17.03613.309 1.00 0.00 0.424 0.00 0.00 ATOM 1708 C GLU 211 0.583 11.270 9.5791.00 0.00 0.396 9.82 4.00 ATOM 1709 O GLU 211 1.101 10.209 9.955 1.000.00 −0.396 8.17 −17.40 ATOM 1710 N ASP 212P 0.749 11.778 8.360 1.000.00 −0.650 9.00 −17.40 ATOM 1711 HN ASP 212P 0.304 12.681 8.143 1.000.00 0.440 0.00 0.00 ATOM 1712 CA ASP 212P 1.528 11.122 7.312 1.00 0.000.158 9.40 4.00 ATOM 1713 HA ASP 212P 1.043 10.171 7.090 1.00 0.00 0.0530.00 0.00 ATOM 1714 CB ASP 212P 1.457 11.959 6.028 1.00 0.00 −0.33612.77 4.00 ATOM 1715 HB1 ASP 212P 0.430 12.140 5.709 1.00 0.00 0.0530.00 0.00 ATOM 1716 HB2 ASP 212P 1.960 11.475 5.191 1.00 0.00 0.053 0.000.00 ATOM 1717 CG ASP 212P 2.108 13.326 6.193 1.00 0.00 0.297 9.82 4.00ATOM 1718 OD1 ASP 212P 1.842 13.976 7.210 1.00 0.00 −0.534 8.17 −18.95ATOM 1719 OD2 ASP 212P 2.876 13.758 5.318 1.00 0.00 −0.534 8.17 −18.95ATOM 1720 C ASP 212P 2.989 10.804 7.615 1.00 0.00 0.396 9.82 4.00 ATOM1721 O ASP 212P 3.608 10.009 6.888 1.00 0.00 −0.396 8.17 −17.40 ATOM1722 N ASP 213P 3.552 11.406 8.663 1.00 0.00 −0.650 9.00 −17.40 ATOM1723 HN ASP 213P 3.000 12.056 9.240 1.00 0.00 0.440 0.00 0.00 ATOM 1724CA ASP 213P 4.947 11.144 8.993 1.00 0.00 0.158 9.40 4.00 ATOM 1725 HAASP 213P 5.412 10.641 8.145 1.00 0.00 0.053 0.00 0.00 ATOM 1726 CB ASP213P 5.727 12.470 9.124 1.00 0.00 −0.336 12.77 4.00 ATOM 1727 HB1 ASP213P 5.731 13.064 8.210 1.00 0.00 0.053 0.00 0.00 ATOM 1728 HB2 ASP 213P6.777 12.333 9.379 1.00 0.00 0.053 0.00 0.00 ATOM 1729 CG ASP 213P 5.17313.400 10.202 1.00 0.00 0.297 9.82 4.00 ATOM 1730 OD1 ASP 213P 4.08013.123 10.751 1.00 0.00 −0.534 8.17 −18.95 ATOM 1731 OD2 ASP 213P 5.83714.431 10.497 1.00 0.00 −0.534 8.17 −18.95 ATOM 1732 C ASP 213P 5.13910.253 10.229 1.00 0.00 0.396 9.82 4.00 ATOM 1733 O ASP 213P 6.18010.289 10.892 1.00 0.00 −0.396 8.17 −17.40 ATOM 1734 N LEU 214 4.1359.433 10.524 1.00 0.00 −0.650 9.00 −17.40 ATOM 1735 HN LEU 214 3.2839.441 9.944 1.00 0.00 0.440 0.00 0.00 ATOM 1736 CA LEU 214 4.225 8.52011.662 1.00 0.00 0.158 9.40 4.00 ATOM 1737 HA LEU 214 5.134 8.706 12.2331.00 0.00 0.053 0.00 0.00 ATOM 1738 CB LEU 214 3.028 8.678 12.613 1.000.00 −0.106 12.77 4.00 ATOM 1739 HB1 LEU 214 3.237 8.080 13.500 1.000.00 0.053 0.00 0.00 ATOM 1740 HB2 LEU 214 2.145 8.315 12.086 1.00 0.000.053 0.00 0.00 ATOM 1741 CG LEU 214 2.682 10.085 13.114 1.00 0.00−0.053 9.40 4.00 ATOM 1742 HG LEU 214 2.413 10.705 12.258 1.00 0.000.053 0.00 0.00 ATOM 1743 CD1 LEU 214 1.500 9.985 14.087 1.00 0.00−0.159 16.15 4.00 ATOM 1744 HD1 LEU 214 1.243 10.979 14.451 1.00 0.000.053 0.00 0.00 ATOM 1745 HD1 LEU 214 0.640 9.554 13.572 1.00 0.00 0.0530.00 0.00 ATOM 1746 HD1 LEU 214 1.774 9.349 14.929 1.00 0.00 0.053 0.000.00 ATOM 1747 CD2 LEU 214 3.899 10.708 13.793 1.00 0.00 −0.159 16.154.00 ATOM 1748 HD2 LEU 214 3.646 11.707 14.146 1.00 0.00 0.053 0.00 0.00ATOM 1749 HD2 LEU 214 4.200 10.089 14.638 1.00 0.00 0.053 0.00 0.00 ATOM1750 HD2 LEU 214 4.720 10.772 13.079 1.00 0.00 0.053 0.00 0.00 ATOM 1751C LEU 214 4.246 7.077 11.190 1.00 0.00 0.396 9.82 4.00 ATOM 1752 O LEU214 3.483 6.681 10.289 1.00 0.00 −0.396 8.17 −17.40 ATOM 1753 N GLU 2155.125 6.286 11.782 1.00 0.00 −0.650 9.00 −17.40 ATOM 1754 HN GLU 2155.787 6.679 12.466 1.00 0.00 0.440 0.00 0.00 ATOM 1755 CA GLU 215 5.1644.866 11.475 1.00 0.00 0.158 9.40 4.00 ATOM 1756 HA GLU 215 4.584 4.76310.557 1.00 0.00 0.053 0.00 0.00 ATOM 1757 CB GLU 215 6.592 4.376 11.3281.00 0.00 −0.106 12.77 4.00 ATOM 1758 HB1 GLU 215 7.178 4.543 12.2311.00 0.00 0.053 0.00 0.00 ATOM 1759 HB2 GLU 215 7.117 4.879 10.516 1.000.00 0.053 0.00 0.00 ATOM 1760 CG GLU 215 6.658 2.901 11.037 1.00 0.00−0.106 12.77 4.00 ATOM 1761 HG1 GLU 215 6.021 2.608 10.202 1.00 0.000.053 0.00 0.00 ATOM 1762 HG2 GLU 215 6.344 2.290 11.884 1.00 0.00 0.0530.00 0.00 ATOM 1763 CD GLU 215 8.060 2.436 10.680 1.00 0.00 0.399 9.824.00 ATOM 1764 OE1 GLU 215 8.764 3.177 9.955 1.00 0.00 −0.396 8.17−18.95 ATOM 1765 OE2 GLU 215 8.441 1.325 11.116 1.00 0.00 −0.427 8.17−18.95 ATOM 1766 HE2 GLU 215 9.398 1.135 10.785 1.00 0.00 0.424 0.000.00 ATOM 1767 C GLU 215 4.523 4.186 12.686 1.00 0.00 0.396 9.82 4.00ATOM 1768 O GLU 215 4.885 4.496 13.824 1.00 0.00 −0.396 8.17 −17.40 ATOM1769 N VAL 216 3.578 3.278 12.456 1.00 0.00 −0.650 9.00 −17.40 ATOM 1770HN VAL 216 3.308 3.062 11.485 1.00 0.00 0.440 0.00 0.00 ATOM 1771 CA VAL216 2.914 2.578 13.561 1.00 0.00 0.158 9.40 4.00 ATOM 1772 HA VAL 2162.839 3.179 14.466 1.00 0.00 0.053 0.00 0.00 ATOM 1773 CB VAL 216 1.4472.213 13.192 1.00 0.00 −0.053 9.40 4.00 ATOM 1774 HB VAL 216 0.953 1.71914.029 1.00 0.00 0.053 0.00 0.00 ATOM 1775 CG1 VAL 216 0.648 3.48112.836 1.00 0.00 −0.159 16.15 4.00 ATOM 1776 HG1 VAL 216 −0.375 3.20612.580 1.00 0.00 0.053 0.00 0.00 ATOM 1777 HG1 VAL 216 0.639 4.15713.690 1.00 0.00 0.053 0.00 0.00 ATOM 1778 HG1 VAL 216 1.113 3.97711.984 1.00 0.00 0.053 0.00 0.00 ATOM 1779 CG2 VAL 216 1.436 1.23412.015 1.00 0.00 −0.159 16.15 4.00 ATOM 1780 HG2 VAL 216 0.406 0.98111.761 1.00 0.00 0.053 0.00 0.00 ATOM 1781 HG2 VAL 216 1.919 1.69411.153 1.00 0.00 0.053 0.00 0.00 ATOM 1782 HG2 VAL 216 1.974 0.32712.291 1.00 0.00 0.053 0.00 0.00 ATOM 1783 C VAL 216 3.637 1.289 13.9811.00 0.00 0.396 9.82 4.00 ATOM 1784 O VAL 216 4.296 0.638 13.168 1.000.00 −0.396 8.17 −17.40 ATOM 1785 N ALA 217 3.524 0.933 15.264 1.00 0.00−0.650 9.00 −17.40 ATOM 1786 HN ALA 217 2.993 1.543 15.901 1.00 0.000.440 0.00 0.00 ATOM 1787 CA ALA 217 4.125 −0.291 15.801 1.00 0.00 0.1589.40 4.00 ATOM 1788 HA ALA 217 5.129 −0.406 15.393 1.00 0.00 0.053 0.000.00 ATOM 1789 CB ALA 217 4.205 −0.193 17.325 1.00 0.00 −0.159 16.154.00 ATOM 1790 HB1 ALA 217 4.651 −1.103 17.725 1.00 0.00 0.053 0.00 0.00ATOM 1791 HB2 ALA 217 4.817 0.664 17.602 1.00 0.00 0.053 0.00 0.00 ATOM1792 HB3 ALA 217 3.202 −0.070 17.735 1.00 0.00 0.053 0.00 0.00 ATOM 1793C ALA 217 3.261 −1.496 15.401 1.00 0.00 0.396 9.82 4.00 ATOM 1794 O ALA217 2.107 −1.331 15.024 1.00 0.00 −0.396 8.17 −17.40 ATOM 1795 N PRO 2183.800 −2.727 15.515 1.00 0.00 −0.422 9.00 −17.40 ATOM 1796 CD PRO 2185.177 −3.030 15.961 1.00 0.00 0.105 12.77 4.00 ATOM 1797 HD1 PRO 2185.249 −3.019 17.048 1.00 0.00 0.053 0.00 0.00 ATOM 1798 HD2 PRO 2185.885 −2.297 15.573 1.00 0.00 0.053 0.00 0.00 ATOM 1799 CA PRO 218 3.080−3.962 15.163 1.00 0.00 0.158 9.40 4.00 ATOM 1800 HA PRO 218 2.826−4.031 14.105 1.00 0.00 0.053 0.00 0.00 ATOM 1801 CB PRO 218 4.076−5.071 15.555 1.00 0.00 −0.106 12.77 4.00 ATOM 1802 HB1 PRO 218 3.972−5.938 14.902 1.00 0.00 0.053 0.00 0.00 ATOM 1803 HB2 PRO 218 3.909−5.401 16.580 1.00 0.00 0.053 0.00 0.00 ATOM 1804 CG PRO 218 5.421−4.406 15.393 1.00 0.00 −0.106 12.77 4.00 ATOM 1805 HG1 PRO 218 5.720−4.370 14.345 1.00 0.00 0.053 0.00 0.00 ATOM 1806 HG2 PRO 218 6.195−4.943 15.939 1.00 0.00 0.053 0.00 0.00 ATOM 1807 C PRO 218 1.753 −4.12615.903 1.00 0.00 0.396 9.82 4.00 ATOM 1808 O PRO 218 0.795 −4.708 15.3721.00 0.00 −0.396 8.17 −17.40 ATOM 1809 N ASP 219P 1.707 −3.654 17.1431.00 0.00 −0.650 9.00 −17.40 ATOM 1810 HN ASP 219P 2.535 −3.195 17.5481.00 0.00 0.440 0.00 0.00 ATOM 1811 CA ASP 219P 0.495 −3.781 17.929 1.000.00 0.158 9.40 4.00 ATOM 1812 HA ASP 219P −0.186 −4.535 17.536 1.000.00 0.053 0.00 0.00 ATOM 1813 CB ASP 219P 0.812 −4.288 19.357 1.00 0.00−0.336 12.77 4.00 ATOM 1814 HB1 ASP 219P 1.157 −5.321 19.386 1.00 0.000.053 0.00 0.00 ATOM 1815 HB2 ASP 219P −0.044 −4.256 20.031 1.00 0.000.053 0.00 0.00 ATOM 1816 CG ASP 219P 1.901 −3.486 20.061 1.00 0.000.297 9.82 4.00 ATOM 1817 OD1 ASP 219P 2.355 −2.441 19.545 1.00 0.00−0.534 8.17 −18.95 ATOM 1818 OD2 ASP 219P 2.301 −3.916 21.166 1.00 0.00−0.534 8.17 −18.95 ATOM 1819 C ASP 219P −0.307 −2.487 17.993 1.00 0.000.396 9.82 4.00 ATOM 1820 O ASP 219P −1.042 −2.244 18.941 1.00 0.00−0.396 8.17 −17.40 ATOM 1821 N PHE 220 −0.177 −1.671 16.960 1.00 0.00−0.650 9.00 −17.40 ATOM 1822 HN PHE 220 −0.450 −1.937 16.188 1.00 0.000.440 0.00 0.00 ATOM 1823 CA PHE 220 −0.896 −0.405 16.881 1.00 0.000.158 9.40 4.00 ATOM 1824 HA PHE 220 −0.632 0.267 17.697 1.00 0.00 0.0530.00 0.00 ATOM 1825 CB PHE 220 −0.505 0.308 15.580 1.00 0.00 −0.10612.77 4.00 ATOM 1826 HB1 PHE 220 −0.671 −0.378 14.750 1.00 0.00 0.0530.00 0.00 ATOM 1827 HB2 PHE 220 0.547 0.584 15.644 1.00 0.00 0.053 0.000.00 ATOM 1828 CG PHE 220 −1.294 1.566 15.301 1.00 0.00 0.000 7.26 0.60ATOM 1829 CD1 PHE 220 −0.921 2.787 15.873 1.00 0.00 −0.127 10.80 0.60ATOM 1830 HD1 PHE 220 −0.062 −2.826 16.543 1.00 0.00 0.127 0.00 0.00ATOM 1831 CD2 PHE 220 −2.396 1.530 14.448 1.00 0.00 −0.127 10.80 0.60ATOM 1832 HD2 PHE 220 −2.697 0.584 13.998 1.00 0.00 0.127 0.00 0.00 ATOM1833 CE1 PHE 220 −1.632 3.955 15.598 1.00 0.00 −0.127 10.80 0.60 ATOM1834 HE1 PHE 220 −1.326 4.897 16.052 1.00 0.00 0.127 0.00 0.00 ATOM 1835CE2 PHE 220 −3.119 2.692 14.162 1.00 0.00 −0.127 10.80 0.60 ATOM 1836HE2 PHE 220 −3.978 2.651 13.492 1.00 0.00 0.127 0.00 0.00 ATOM 1837 CZPHE 220 −2.730 3.918 14.745 1.00 0.00 −0.127 10.80 0.60 ATOM 1838 HZ PHE220 −3.286 4.829 14.528 1.00 0.00 0.127 0.00 0.00 ATOM 1839 C PHE 220−2.413 −0.600 16.942 1.00 0.00 0.396 9.82 4.00 ATOM 1840 O PHE 220−3.085 0.021 17.761 1.00 0.00 −0.396 8.17 −17.40 ATOM 1841 N PHE 221−2.955 −1.452 16.071 1.00 0.00 −0.650 9.00 −17.40 ATOM 1842 HN PHE 221−2.346 −1.952 15.407 1.00 0.00 0.440 0.00 0.00 ATOM 1843 CA PHE 221−4.393 −1.688 16.042 1.00 0.00 0.158 9.40 4.00 ATOM 1844 HA PHE 221−4.964 −0.760 16.015 1.00 0.00 0.053 0.00 0.00 ATOM 1845 CB PHE 221−4.774 −2.465 14.780 1.00 0.00 −0.106 12.77 4.00 ATOM 1846 HB1 PHE 221−5.860 −2.536 14.736 1.00 0.00 0.053 0.00 0.00 ATOM 1847 HB2 PHE 221−4.326 −3.457 14.839 1.00 0.00 0.053 0.00 0.00 ATOM 1848 CG PHE 221−4.305 −1.827 13.501 1.00 0.00 0.000 7.26 0.60 ATOM 1849 CD1 PHE 221−3.001 −2.040 13.035 1.00 0.00 −0.127 10.80 0.60 ATOM 1850 HD1 PHE 221−2.313 −2.653 13.617 1.00 0.00 0.127 0.00 0.00 ATOM 1851 CD2 PHE 221−5.170 −1.039 12.750 1.00 0.00 −0.127 10.80 0.60 ATOM 1852 HD2 PHE 221−6.184 −0.863 13.109 1.00 0.00 0.127 0.00 0.00 ATOM 1853 CE1 PHE 221−2.567 −1.468 11.817 1.00 0.00 −0.127 10.80 0.60 ATOM 1854 HE1 PHE 221−1.549 −1.638 11.464 1.00 0.00 0.127 0.00 0.00 ATOM 1855 CE2 PHE 221−4.758 −0.466 11.536 1.00 0.00 −0.127 10.80 0.60 ATOM 1856 HE2 PHE 221−5.449 0.145 10.956 1.00 0.00 0.127 0.00 0.00 ATOM 1857 CZ PHE 221−3.445 −0.686 11.070 1.00 0.00 −0.127 10.80 0.60 ATOM 1858 HZ PHE 221−3.118 −0.245 10.128 1.00 0.00 0.127 0.00 0.00 ATOM 1859 C PHE 221−4.880 −2.463 17.269 1.00 0.00 0.396 9.82 4.00 ATOM 1860 O PHE 221−5.933 −2.160 17.828 1.00 0.00 −0.396 8.17 −17.40 ATOM 1861 N GLU 222−4.119 −3.477 17.664 1.00 0.00 −0.650 9.00 −17.40 ATOM 1862 HN GLU 222−3.267 −3.696 17.127 1.00 0.00 0.440 0.00 0.00 ATOM 1863 CA GLU 222−4.443 −4.290 18.826 1.00 0.00 0.158 9.40 4.00 ATOM 1864 HA GLU 222−5.363 −4.823 18.591 1.00 0.00 0.053 0.00 0.00 ATOM 1865 CB GLU 222−3.281 −5.276 19.077 1.00 0.00 −0.106 12.77 4.00 ATOM 1866 HB1 GLU 222−2.363 −4.694 19.165 1.00 0.00 0.053 0.00 0.00 ATOM 1867 HB2 GLU 222−3.233 −5.958 18.228 1.00 0.00 0.053 0.00 0.00 ATOM 1868 CG GLU 222−3.384 −6.123 20.315 1.00 0.00 −0.106 12.77 4.00 ATOM 1869 HG1 GLU 222−3.658 −5.560 21.207 1.00 0.00 0.053 0.00 0.00 ATOM 1870 HG2 GLU 222−2.455 −6.630 20.575 1.00 0.00 0.053 0.00 0.00 ATOM 1871 CD GLU 222−4.418 −7.224 20.212 1.00 0.00 0.399 9.82 4.00 ATOM 1872 OE1 GLU 222−4.788 −7.594 19.078 1.00 0.00 −0.396 8.17 −18.95 ATOM 1873 OE2 GLU 222−4.838 −7.747 21.271 1.00 0.00 −0.427 8.17 −18.95 ATOM 1874 HE2 GLU 222−5.507 −8.496 21.042 1.00 0.00 0.424 0.00 0.00 ATOM 1875 C GLU 222−4.622 −3.332 19.999 1.00 0.00 0.396 9.82 4.00 ATOM 1876 O GLU 222−5.595 −3.403 20.743 1.00 0.00 −0.396 8.17 −17.40 ATOM 1877 N TYR 223−3.693 −2.394 20.123 1.00 0.00 −0.650 9.00 −17.40 ATOM 1878 HN TYR 223−2.926 −2.355 19.436 1.00 0.00 0.440 0.00 0.00 ATOM 1879 CA TYR 223−3.725 −1.419 21.201 1.00 0.00 0.158 9.40 4.00 ATOM 1680 HA TYR 223−3.626 −1.888 22.179 1.00 0.00 0.053 0.00 0.00 ATOM 1881 CB TYR 223−2.538 −0.481 21.034 1.00 0.00 −0.106 12.77 4.00 ATOM 1882 HB1 TYR 223−2.548 −0.099 20.013 1.00 0.00 0.053 0.00 0.00 ATOM 1883 HB2 TYR 223−1.627 −1.049 21.225 1.00 0.00 0.053 0.00 0.00 ATOM 1884 CG TYR 223−2.528 0.711 21.960 1.00 0.00 0.000 7.26 0.60 ATOM 1885 CD1 TYR 223−2.537 0.542 23.339 1.00 0.00 −0.127 10.80 0.60 ATOM 1886 HD1 TYR 223−2.627 −0.460 23.757 1.00 0.00 0.127 0.00 0.00 ATOM 1887 CE1 TYR 223−2.431 1.648 24.203 1.00 0.00 −0.127 10.80 0.60 ATOM 1888 HE1 TYR 223−2.436 1.501 25.283 1.00 0.00 0.127 0.00 0.00 ATOM 1889 CD2 TYR 223−2.427 2.010 21.451 1.00 0.00 −0.127 10.80 0.60 ATOM 1890 HD2 TYR 223−2.428 2.162 20.371 1.00 0.00 0.127 0.00 0.00 ATOM 1891 CE2 TYR 223−2.324 3.122 22.303 1.00 0.00 −0.127 10.80 0.60 ATOM 1892 HE2 TYR 223−2.248 4.128 21.890 1.00 0.00 0.127 0.00 0.00 ATOM 1893 CZ TYR 223−2.320 2.924 23.673 1.00 0.00 0.026 7.26 0.60 ATOM 1894 OH TYR 223−2.161 3.986 24.528 1.00 0.00 −0.451 10.94 −17.40 ATOM 1895 HH TYR 223−1.370 4.565 24.213 1.00 0.00 0.424 0.00 0.00 ATOM 1896 C TYR 223 −5.038−0.626 21.220 1.00 0.00 0.396 9.82 4.00 ATOM 1897 O TYR 223 −5.712−0.518 22.255 1.00 0.00 −0.396 8.17 −17.40 ATOM 1898 N PHE 224 −5.414−0.087 20.069 1.00 0.00 −0.650 9.00 −17.40 ATOM 1899 HN PHE 224 −4.837−0.220 19.226 1.00 0.00 0.440 0.00 0.00 ATOM 1900 CA PHE 224 −6.6350.689 19.996 1.00 0.00 0.158 9.40 4.00 ATOM 1901 HA PHE 224 −6.634 1.40220.820 1.00 0.00 0.053 0.00 0.00 ATOM 1902 CB PHE 224 −6.621 1.56318.729 1.00 0.00 −0.106 12.77 4.00 ATOM 1903 HB1 PHE 224 −7.594 1.99518.498 1.00 0.00 0.053 0.00 0.00 ATOM 1904 HB2 PHE 224 −6.323 1.01417.835 1.00 0.00 0.053 0.00 0.00 ATOM 1905 CG PHE 224 −5.671 2.72818.827 1.00 0.00 0.000 7.26 0.60 ATOM 1906 CD1 PHE 224 −4.466 2.74018.126 1.00 0.00 −0.127 10.80 0.60 ATOM 1907 HD1 PHE 224 −4.225 1.91717.453 1.00 0.00 0.127 0.00 0.00 ATOM 1908 CD2 PHE 224 −5.965 3.79419.682 1.00 0.00 −0.127 10.80 0.60 ATOM 1909 HD2 PHE 224 −6.906 3.79620.232 1.00 0.00 0.127 0.00 0.00 ATOM 1910 CE1 PHE 224 −3.557 3.80318.278 1.00 0.00 −0.127 10.80 0.60 ATOM 1911 HE1 PHE 224 −2.616 3.80117.727 1.00 0.00 0.127 0.00 0.00 ATOM 1912 CE2 PHE 224 −5.077 4.85119.842 1.00 0.00 −0.127 10.80 0.60 ATOM 1913 HE2 PHE 224 −5.321 5.67320.514 1.00 0.00 0.127 0.00 0.00 ATOM 1914 CZ PHE 224 −3.862 4.85719.134 1.00 0.00 −0.127 10.80 0.60 ATOM 1915 HZ PHE 224 −3.162 5.68319.255 1.00 0.00 0.127 0.00 0.00 ATOM 1916 C PHE 224 −7.926 −0.13520.099 1.00 0.00 0.396 9.82 4.00 ATOM 1917 O PHE 224 −8.909 0.370 20.6421.00 0.00 −0.396 8.17 −17.40 ATOM 1918 N GLN 225 −7.955 −1.373 19.5971.00 0.00 −0.650 9.00 −17.40 ATOM 1919 HN GLN 225 −7.130 −1.768 19.1231.00 0.00 0.440 0.00 0.00 ATOM 1920 CA GLN 225 −9.193 −2.160 19.737 1.000.00 0.158 9.40 4.00 ATOM 1921 HA GLN 225 −10.033 −1.547 19.411 1.000.00 0.053 0.00 0.00 ATOM 1922 CB GLN 225 −9.187 −3.411 18.842 1.00 0.00−0.106 12.77 4.00 ATOM 1923 HB1 GLN 225 −8.364 −4.050 19.163 1.00 0.000.053 0.00 0.00 ATOM 1924 HB2 GLN 225 −9.047 −3.085 17.811 1.00 0.000.053 0.00 0.00 ATOM 1925 CG GLN 225 −10.496 −4.284 18.881 1.00 0.00−0.106 12.77 4.00 ATOM 1926 HG1 GLN 225 −10.598 −4.692 19.886 1.00 0.000.053 0.00 0.00 ATOM 1927 HG2 GLN 225 −10.391 −5.081 18.146 1.00 0.000.053 0.00 0.00 ATOM 1928 CD GLN 225 −11.819 −3.523 18.553 1.00 0.000.396 9.82 4.00 ATOM 1929 OE1 GLN 225 −12.479 −2.948 19.449 1.00 0.00−0.396 8.17 −17.40 ATOM 1930 NE2 GLN 225 −12.202 −3.522 17.268 1.00 0.00−0.879 13.25 −17.40 ATOM 1931 HE2 GLN 225 −11.631 −4.006 16.560 1.000.00 0.440 0.00 0.00 ATOM 1932 HE2 GLN 225 −13.066 −3.036 16.988 1.000.00 0.440 0.00 0.00 ATOM 1933 C GLN 225 −9.360 −2.553 21.211 1.00 0.000.396 9.82 4.00 ATOM 1934 O GLN 225 −10.465 −2.742 21.683 1.00 0.00−0.396 8.17 −17.40 ATOM 1935 N ALA 226 −8.264 −2.670 21.953 1.00 0.00−0.650 9.00 −17.40 ATOM 1936 HN ALA 226 −7.335 −2.513 21.535 1.00 0.000.440 0.00 0.00 ATOM 1937 CA ALA 226 −8.385 −3.023 23.369 1.00 0.000.158 9.40 4.00 ATOM 1938 HA ALA 226 −9.142 −3.782 23.564 1.00 0.000.053 0.00 0.00 ATOM 1939 CB ALA 226 −7.088 −3.661 23.872 1.00 0.00−0.159 16.15 4.00 ATOM 1940 HB1 ALA 226 −7.193 −3.917 24.926 1.00 0.000.053 0.00 0.00 ATOM 1941 HB2 ALA 226 −6.880 −4.563 23.297 1.00 0.000.053 0.00 0.00 ATOM 1942 HB3 ALA 226 −6.265 −2.956 23.751 1.00 0.000.053 0.00 0.00 ATOM 1943 C ALA 226 −8.766 −1.836 24.266 1.00 0.00 0.3969.82 4.00 ATOM 1944 O ALA 226 −9.464 −2.017 25.272 1.00 0.00 −0.396 8.17−17.40 ATOM 1945 N THR 227 −8.324 −0.627 23.915 1.00 0.00 −0.650 9.00−17.40 ATOM 1946 HN THR 227 −7.771 −0.519 23.052 1.00 0.00 0.440 0.000.00 ATOM 1947 CA THR 227 −8.610 0.541 24.732 1.00 0.00 0.158 9.40 4.00ATOM 1948 HA THR 227 −8.723 0.212 25.765 1.00 0.00 0.053 0.00 0.00 ATOM1949 CB THR 227 −7.401 1.545 24.747 1.00 0.00 0.060 9.40 4.00 ATOM 1950HB THR 227 −7.667 2.443 25.303 1.00 0.00 0.053 0.00 0.00 ATOM 1951 OG1THR 227 −7.068 1.954 23.402 1.00 0.00 −0.537 11.04 −17.40 ATOM 1952 HG1THR 227 −6.713 2.921 23.414 1.00 0.00 0.424 0.00 0.00 ATOM 1953 CG2 THR227 −6.174 0.888 25.419 1.00 0.00 −0.159 16.15 4.00 ATOM 1954 HG2 THR227 −5.341 1.591 25.424 1.00 0.00 0.053 0.00 0.00 ATOM 1955 HG2 THR 227−6.423 0.613 26.444 1.00 0.00 0.053 0.00 0.00 ATOM 1956 HG2 THR 227−5.889 −0.005 24.863 1.00 0.00 0.053 0.00 0.00 ATOM 1957 C THR 227−9.883 1.301 24.351 1.00 0.00 0.396 9.82 4.00 ATOM 1958 O THR 227−10.380 2.118 25.137 1.00 0.00 −0.396 8.17 −17.40 ATOM 1959 N TYR 228−10.416 1.035 23.163 1.00 0.00 −0.650 9.00 −17.40 ATOM 1960 HN TYR 228−9.964 0.350 22.539 1.00 0.00 0.440 0.00 0.00 ATOM 1961 CA TYR 228−11.642 1.710 22.737 1.00 0.00 0.158 9.40 4.00 ATOM 1962 HA TYR 228−11.482 2.781 22.618 1.00 0.00 0.053 0.00 0.00 ATOM 1963 CB TYR 228−12.064 1.177 21.366 1.00 0.00 −0.106 12.77 4.00 ATOM 1964 HB1 TYR 228−12.104 0.089 21.420 1.00 0.00 0.053 0.00 0.00 ATOM 1965 HB2 TYR 228−11.324 1.498 20.632 1.00 0.00 0.053 0.00 0.00 ATOM 1966 CG TYR 228−13.411 1.660 20.896 1.00 0.00 0.000 7.26 0.60 ATOM 1967 CD1 TYR 228−13.645 3.012 20.653 1.00 0.00 −0.127 10.80 0.60 ATOM 1968 HD1 TYR 228−12.838 3.730 20.801 1.00 0.00 0.127 0.00 0.00 ATOM 1969 CE1 TYR 228−14.895 3.463 20.222 1.00 0.00 −0.127 10.80 0.60 ATOM 1970 HE1 TYR 228−15.064 4.524 20.038 1.00 0.00 0.127 0.00 0.00 ATOM 1971 CD2 TYR 228−14.461 0.758 20.695 1.00 0.00 −0.127 10.80 0.60 ATOM 1972 HD2 TYR 228−14.298 −0.303 20.881 1.00 0.00 0.127 0.00 0.00 ATOM 1973 CE2 TYR 228−15.712 1.193 20.261 1.00 0.00 −0.127 10.80 0.60 ATOM 1974 HE2 TYR 228−16.519 0.477 20.104 1.00 0.00 0.127 0.00 0.00 ATOM 1975 CZ TYR 228−15.920 2.545 20.030 1.00 0.00 0.026 7.26 0.60 ATOM 1976 OH TYR 228−17.152 2.981 19.616 1.00 0.00 −0.451 10.94 −17.40 ATOM 1977 HH TYR 228−17.152 4.009 19.561 1.00 0.00 0.424 0.00 0.00 ATOM 1978 C TYR 228−12.777 1.517 23.771 1.00 0.00 0.396 9.82 4.00 ATOM 1979 O TYR 228−13.457 2.466 24.152 1.00 0.00 −0.396 8.17 −17.40 ATOM 1980 N PRO 229−12.991 0.282 24.244 1.00 0.00 −0.422 9.00 −17.40 ATOM 1981 CD PRO 229−12.395 −1.014 23.869 1.00 0.00 0.105 12.77 4.00 ATOM 1982 HD1 PRO 229−11.321 −0.922 23.702 1.00 0.00 0.053 0.00 0.00 ATOM 1983 HD2 PRO 229−12.838 −1.403 22.952 1.00 0.00 0.053 0.00 0.00 ATOM 1984 CA PRO 229−14.071 0.123 25.224 1.00 0.00 0.158 9.40 4.00 ATOM 1985 HA PRO 229−14.997 0.479 24.773 1.00 0.00 0.053 0.00 0.00 ATOM 1986 CB PRO 229−14.130 −1.392 25.448 1.00 0.00 −0.106 12.77 4.00 ATOM 1987 HB1 PRO 229−14.894 −1.849 24.819 1.00 0.00 0.053 0.00 0.00 ATOM 1988 HB2 PRO 229−14.366 −1.623 26.486 1.00 0.00 0.053 0.00 0.00 ATOM 1989 CG PRO 229−12.714 −1.873 25.065 1.00 0.00 −0.106 12.77 4.00 ATOM 1990 HG1 PRO 229−12.709 −2.935 24.821 1.00 0.00 0.053 0.00 0.00 ATOM 1991 HG2 PRO 229−12.009 −1.719 25.882 1.00 0.00 0.053 0.00 0.00 ATOM 1992 C PRO 229−13.857 0.901 26.526 1.00 0.00 0.396 9.82 4.00 ATOM 1993 O PRO 229−14.828 1.275 27.185 1.00 0.00 −0.396 8.17 −17.40 ATOM 1994 N LEU 230−12.596 1.151 26.889 1.00 0.00 −0.650 9.00 −17.40 ATOM 1995 HN LEU 230−11.824 0.813 26.296 1.00 0.00 0.440 0.00 0.00 ATOM 1996 CA LEU 230−12.288 1.892 28.108 1.00 0.00 0.158 9.40 4.00 ATOM 1997 HA LEU 230−12.875 1.476 28.926 1.00 0.00 0.053 0.00 0.00 ATOM 1998 CB LEU 230−10.801 1.781 28.441 1.00 0.00 −0.106 12.77 4.00 ATOM 1999 HB1 LEU 230−10.391 2.789 28.372 1.00 0.00 0.053 0.00 0.00 ATOM 2000 HB2 LEU 230−10.367 1.108 27.701 1.00 0.00 0.053 0.00 0.00 ATOM 2001 CG LEU 230−10.327 1.251 29.786 1.00 0.00 −0.053 9.40 4.00 ATOM 2002 HG LEU 230−10.382 0.163 29.731 1.00 0.00 0.053 0.00 0.00 ATOM 2003 CD1 LEU 230−8.900 1.742 29.971 1.00 0.00 −0.159 16.15 4.00 ATOM 2004 HD1 LEU 230−8.513 1.386 30.926 1.00 0.00 0.053 0.00 0.00 ATOM 2005 HD1 LEU 230−8.276 1.360 29.162 1.00 0.00 0.053 0.00 0.00 ATOM 2006 HD1 LEU 230−8.885 2.831 29.957 1.00 0.00 0.053 0.00 0.00 ATOM 2007 CD2 LEU 230−11.204 1.733 30.936 1.00 0.00 −0.159 16.15 4.00 ATOM 2008 HD2 LEU 230−10.826 1.329 31.875 1.00 0.00 0.053 0.00 0.00 ATOM 2009 HD2 LEU 230−11.185 2.822 30.976 1.00 0.00 0.053 0.00 0.00 ATOM 2010 HD2 LEU 230−12.227 1.393 30.780 1.00 0.00 0.053 0.00 0.00 ATOM 2011 C LEU 230−12.649 3.367 27.890 1.00 0.00 0.396 9.82 4.00 ATOM 2012 O LEU 230−13.219 4.023 28.764 1.00 0.00 −0.396 8.17 −17.40 ATOM 2013 N LEU 231−12.317 3.872 26.711 1.00 0.00 −0.650 9.00 −17.40 ATOM 2014 HN LEU 231−11.841 3.272 26.021 1.00 0.00 0.440 0.00 0.00 ATOM 2015 CA LEU 231−12.611 5.259 26.369 1.00 0.00 0.158 9.40 4.00 ATOM 2016 HA LEU 231−12.149 5.909 27.112 1.00 0.00 0.053 0.00 0.00 ATOM 2017 CB LEU 231−12.037 5.596 24.988 1.00 0.00 −0.106 12.77 4.00 ATOM 2018 HB1 LEU 231−12.544 4.975 24.249 1.00 0.00 0.053 0.00 0.00 ATOM 2019 HB2 LEU 231−10.968 5.382 25.004 1.00 0.00 0.053 0.00 0.00 ATOM 2020 CG LEU 231−12.205 7.049 24.554 1.00 0.00 −0.053 9.40 4.00 ATOM 2021 HG LEU 231−13.261 7.267 24.400 1.00 0.00 0.053 0.00 0.00 ATOM 2022 CD1 LEU 231−11.652 7.978 25.634 1.00 0.00 −0.159 16.15 4.00 ATOM 2023 HD1 LEU 231−11.774 9.014 25.319 1.00 0.00 0.053 0.00 0.00 ATOM 2024 HD1 LEU 231−12.193 7.815 26.566 1.00 0.00 0.053 0.00 0.00 ATOM 2025 HD1 LEU 231−10.593 7.767 25.787 1.00 0.00 0.053 0.00 0.00 ATOM 2026 CD2 LEU 231−11.504 7.275 23.211 1.00 0.00 −0.159 16.15 4.00 ATOM 2027 HD2 LEU 231−11.627 8.314 22.906 1.00 0.00 0.053 0.00 0.00 ATOM 2028 HD2 LEU 231−10.442 7.050 23.312 1.00 0.00 0.053 0.00 0.00 ATOM 2029 HD2 LEU 231−11.942 6.621 22.457 1.00 0.00 0.053 0.00 0.00 ATOM 2030 C LEU 231−14.127 5.455 26.367 1.00 0.00 0.396 9.82 4.00 ATOM 2031 O LEU 231−14.638 6.487 26.815 1.00 0.00 −0.396 8.17 −17.40 ATOM 2032 N LYS 232S−14.848 4.454 25.883 1.00 0.00 −0.650 9.00 −17.40 ATOM 2033 HN LYS 232S−14.380 3.603 25.538 1.00 0.00 0.440 0.00 0.00 ATOM 2034 CA LYS 232S−16.304 4.555 25.837 1.00 0.00 0.158 9.40 4.00 ATOM 2035 HA LYS 232S−16.652 5.491 25.401 1.00 0.00 0.053 0.00 0.00 ATOM 2036 CB LYS 232S−16.897 3.465 24.940 1.00 0.00 −0.106 12.77 4.00 ATOM 2037 HB1 LYS 232S−17.739 2.937 25.387 1.00 0.00 0.053 0.00 0.00 ATOM 2038 HB2 LYS 232S−16.188 2.681 24.672 1.00 0.00 0.053 0.00 0.00 ATOM 2039 CG LYS 232S−17.425 3.984 23.608 1.00 0.00 −0.106 12.77 4.00 ATOM 2040 HG1 LYS 232S−16.635 4.017 22.857 1.00 0.00 0.053 0.00 0.00 ATOM 2041 HG2 LYS 232S−17.828 4.991 23.709 1.00 0.00 0.053 0.00 0.00 ATOM 2042 CD LYS 232S−18.536 3.093 23.071 1.00 0.00 −0.106 12.77 4.00 ATOM 2043 HD1 LYS 232S−18.931 3.457 22.123 1.00 0.00 0.053 0.00 0.00 ATOM 2044 HD2 LYS 232S−19.379 3.029 23.758 1.00 0.00 0.053 0.00 0.00 ATOM 2045 CE LYS 232S−18.056 1.654 22.826 1.00 0.00 0.099 12.77 4.00 ATOM 2046 HE1 LYS 232S−17.671 1.185 23.731 1.00 0.00 0.053 0.00 0.00 ATOM 2047 HE2 LYS 232S−17.254 1.603 22.088 1.00 0.00 0.053 0.00 0.00 ATOM 2048 NZ LYS 232S−19.158 0.760 22.319 1.00 0.00 −0.045 13.25 −39.20 ATOM 2049 HZ1 LYS232S −18.789 −0.190 22.170 1.00 0.00 0.280 0.00 0.00 ATOM 2050 HZ2 LYS232S −19.920 0.727 23.011 1.00 0.00 0.280 0.00 0.00 ATOM 2051 HZ3 LYS232S −19.519 1.130 21.428 1.00 0.00 0.280 0.00 0.00 ATOM 2052 C LYS 232S−16.951 4.475 27.217 1.00 0.00 0.396 9.82 4.00 ATOM 2053 O LYS 232S−18.001 5.080 27.447 1.00 0.00 −0.396 8.17 −17.40 ATOM 2054 N ALA 233−16.312 3.750 28.133 1.00 0.00 −0.650 9.00 −17.40 ATOM 2055 HN ALA 233−15.411 3.313 27.888 1.00 0.00 0.440 0.00 0.00 ATOM 2056 CA ALA 233−16.854 3.557 29.474 1.00 0.00 0.158 9.40 4.00 ATOM 2057 HA ALA 233−17.940 3.607 29.399 1.00 0.00 0.053 0.00 0.00 ATOM 2058 CB ALA 233−16.515 2.142 29.963 1.00 0.00 −0.159 16.15 4.00 ATOM 2059 HB1 ALA 233−16.919 1.996 30.964 1.00 0.00 0.053 0.00 0.00 ATOM 2060 HB2 ALA 233−16.951 1.408 29.285 1.00 0.00 0.053 0.00 0.00 ATOM 2061 HB3 ALA 233−15.432 2.014 29.986 1.00 0.00 0.053 0.00 0.00 ATOM 2062 C ALA 233−16.448 4.555 30.542 1.00 0.00 0.396 9.82 4.00 ATOM 2063 O ALA 233−17.122 4.675 31.569 1.00 0.00 −0.396 8.17 −17.40 ATOM 2064 N ASP 234P−15.355 5.269 30.328 1.00 0.00 −0.650 9.00 −17.40 ATOM 2065 HN ASP 234P−14.832 5.156 29.447 1.00 0.00 0.440 0.00 0.00 ATOM 2066 CA ASP 234P−14.889 6.210 31.329 1.00 0.00 0.158 9.40 4.00 ATOM 2067 HA ASP 234P−15.551 6.207 32.194 1.00 0.00 0.053 0.00 0.00 ATOM 2068 CB ASP 234P−13.499 5.762 31.788 1.00 0.00 −0.336 12.77 4.00 ATOM 2069 HB1 ASP 234P−12.747 5.830 31.001 1.00 0.00 0.053 0.00 0.00 ATOM 2070 HB2 ASP 234P−13.475 4.726 32.128 1.00 0.00 0.053 0.00 0.00 ATOM 2071 CG ASP 234P−12.966 6.579 32.932 1.00 0.00 0.297 9.82 4.00 ATOM 2072 OD1 ASP 234P−13.626 7.560 33.356 1.00 0.00 −0.534 8.17 −18.95 ATOM 2073 OD2 ASP 234P−11.861 6.238 33.408 1.00 0.00 −0.534 8.17 −18.95 ATOM 2074 C ASP 234P−14.849 7.633 30.754 1.00 0.00 0.396 9.82 4.00 ATOM 2075 O ASP 234P−13.932 7.979 30.019 1.00 0.00 −0.396 8.17 −17.40 ATOM 2076 N PRO 235−15.863 8.462 31.076 1.00 0.00 −0.422 9.00 −17.40 ATOM 2077 CD PRO 235−17.026 8.088 31.906 1.00 0.00 0.105 12.77 4.00 ATOM 2078 HD1 PRO 235−16.727 7.463 32.748 1.00 0.00 0.053 0.00 0.00 ATOM 2079 HD2 PRO 235−17.762 7.530 31.328 1.00 0.00 0.053 0.00 0.00 ATOM 2080 CA PRO 235−15.985 9.852 30.612 1.00 0.00 0.158 9.40 4.00 ATOM 2081 HA PRO 235−15.923 9.856 29.523 1.00 0.00 0.053 0.00 0.00 ATOM 2082 CB PRO 235−17.387 10.251 31.078 1.00 0.00 −0.106 12.77 4.00 ATOM 2083 HB1 PRO 235−18.138 9.995 30.331 1.00 0.00 0.053 0.00 0.00 ATOM 2084 HB2 PRO 235−17.452 11.323 31.259 1.00 0.00 0.053 0.00 0.00 ATOM 2085 CG PRO 235−17.552 9.446 32.353 1.00 0.00 −0.106 12.77 4.00 ATOM 2086 HG1 PRO 235−18.593 9.409 32.674 1.00 0.00 0.053 0.00 0.00 ATOM 2087 HG2 PRO 235−16.975 9.871 33.174 1.00 0.00 0.053 0.00 0.00 ATOM 2088 C PRO 235−14.902 10.788 31.141 1.00 0.00 0.396 9.82 4.00 ATOM 2089 O PRO 235−14.799 11.940 30.696 1.00 0.00 −0.396 8.17 −17.40 ATOM 2090 N SER 236−14.105 10.311 32.095 1.00 0.00 −0.650 9.00 −17.40 ATOM 2091 HN SER 236−14.250 9.358 32.459 1.00 0.00 0.440 0.00 0.00 ATOM 2092 CA SER 236−13.020 11.141 32.626 1.00 0.00 0.158 9.40 4.00 ATOM 2093 HA SER 236−13.393 12.164 32.668 1.00 0.00 0.053 0.00 0.00 ATOM 2094 CB SER 236−12.632 10.686 34.050 1.00 0.00 0.007 12.77 4.00 ATOM 2095 HB1 SER 236−13.505 10.572 34.691 1.00 0.00 0.053 0.00 0.00 ATOM 2096 HB2 SER 236−11.968 11.400 34.537 1.00 0.00 0.053 0.00 0.00 ATOM 2097 OG SER 236−11.963 9.442 34.040 1.00 0.00 −0.537 11.04 −17.40 ATOM 2098 HG SER 236−12.655 8.679 34.026 1.00 0.00 0.424 0.00 0.00 ATOM 2099 C SER 236−11.831 11.003 31.653 1.00 0.00 0.396 9.82 4.00 ATOM 2100 O SER 236−10.817 11.691 31.766 1.00 0.00 −0.396 8.17 −17.40 ATOM 2101 N LEU 237−11.975 10.096 30.694 1.00 0.00 −0.650 9.00 −17.40 ATOM 2102 HN LEU 237−12.827 9.518 30.676 1.00 0.00 0.440 0.00 0.00 ATOM 2103 CA LEU 237−10.956 9.891 29.658 1.00 0.00 0.158 9.40 4.00 ATOM 2104 HA LEU 237−10.044 10.372 30.010 1.00 0.00 0.053 0.00 0.00 ATOM 2105 CB LEU 237−10.773 8.403 29.366 1.00 0.00 −0.106 12.77 4.00 ATOM 2106 HB1 LEU 237−10.259 8.337 28.407 1.00 0.00 0.053 0.00 0.00 ATOM 2107 HB2 LEU 237−11.772 7.969 29.330 1.00 0.00 0.053 0.00 0.00 ATOM 2108 CG LEU 237−9.979 7.494 30.306 1.00 0.00 −0.053 9.40 4.00 ATOM 2109 HG LEU 237−10.427 7.538 31.298 1.00 0.00 0.053 0.00 0.00 ATOM 2110 CD1 LEU 237−10.031 6.061 29.766 1.00 0.00 −0.159 16.15 4.00 ATOM 2111 HD1 LEU 237−9.468 5.402 30.427 1.00 0.00 0.053 0.00 0.00 ATOM 2112 HD1 LEU 237−11.067 5.727 29.718 1.00 0.00 0.053 0.00 0.00 ATOM 2113 HD1 LEU 237−9.594 6.032 28.768 1.00 0.00 0.053 0.00 0.00 ATOM 2114 CD2 LEU 237−8.537 8.009 30.421 1.00 0.00 −0.159 16.15 4.00 ATOM 2115 HD2 LEU 237−7.971 7.361 31.090 1.00 0.00 0.053 0.00 0.00 ATOM 2116 HD2 LEU 237−8.070 8.007 29.436 1.00 0.00 0.053 0.00 0.00 ATOM 2117 HD2 LEU 237−8.543 9.024 30.818 1.00 0.00 0.053 0.00 0.00 ATOM 2118 C LEU 237−11.483 10.536 28.385 1.00 0.00 0.396 9.82 4.00 ATOM 2119 O LEU 237−12.657 10.350 28.035 1.00 0.00 −0.396 8.17 −17.40 ATOM 2120 N TRP 238−10.647 11.291 27.670 1.00 0.00 −0.650 9.00 −17.40 ATOM 2121 HN TRP 238−9.681 11.454 27.987 1.00 0.00 0.440 0.00 0.00 ATOM 2122 CA TRP 238−11.134 11.879 26.428 1.00 0.00 0.158 9.40 4.00 ATOM 2123 HA TRP 238−12.167 11.615 26.203 1.00 0.00 0.053 0.00 0.00 ATOM 2124 CB TRP 238−11.227 13.409 26.560 1.00 0.00 −0.106 12.77 4.00 ATOM 2125 HB1 TRP 238−11.649 13.629 27.540 1.00 0.00 0.053 0.00 0.00 ATOM 2126 HB2 TRP 238−11.873 13.769 25.759 1.00 0.00 0.053 0.00 0.00 ATOM 2127 CG TRP 238−9.950 14.186 26.461 1.00 0.00 0.000 7.26 0.60 ATOM 2128 CD2 TRP 238−9.818 15.532 25.987 1.00 0.00 0.000 6.80 0.60 ATOM 2129 CE2 TRP 238−8.458 15.893 26.116 1.00 0.00 −0.050 6.80 0.60 ATOM 2130 CD1 TRP 238−8.700 13.790 26.847 1.00 0.00 −0.177 10.80 0.60 ATOM 2131 HD1 TRP 238−8.453 12.811 27.258 1.00 0.00 0.127 0.00 0.00 ATOM 2132 NE1 TRP 238−7.794 14.814 26.639 1.00 0.00 −0.292 9.00 −17.40 ATOM 2133 HE1 TRP 238−6.785 14.772 26.843 1.00 0.00 0.393 0.00 0.00 ATOM 2134 CE3 TRP 238−10.723 16.469 25.469 1.00 0.00 −0.127 10.80 0.60 ATOM 2135 HE3 TRP 238−11.779 16.221 25.361 1.00 0.00 0.127 0.00 0.00 ATOM 2136 CZ2 TRP 238−7.978 17.155 25.742 1.00 0.00 −0.127 10.80 0.60 ATOM 2137 HZ2 TRP 238−6.925 17.415 25.851 1.00 0.00 0.127 0.00 0.00 ATOM 2138 CZ3 TRP 238−10.245 17.723 25.094 1.00 0.00 −0.127 10.80 0.60 ATOM 2139 HZ3 TRP 238−10.936 18.460 24.687 1.00 0.00 0.127 0.00 0.00 ATOM 2140 CH2 TRP 238−8.885 18.052 25.232 1.00 0.00 −0.127 10.80 0.60 ATOM 2141 HH2 TRP 238−8.542 19.041 24.927 1.00 0.00 0.127 0.00 0.00 ATOM 2142 C TRP 238−10.325 11.449 25.196 1.00 0.00 0.396 9.82 4.00 ATOM 2143 O TRP 238−10.612 11.864 24.069 1.00 0.00 −0.396 8.17 −17.40 ATOM 2144 N CYS 239−9.332 10.588 25.409 1.00 0.00 −0.650 9.00 −17.40 ATOM 2145 HN CYS 239−9.126 10.276 26.369 1.00 0.00 0.440 0.00 0.00 ATOM 2146 CA CYS 239−8.531 10.080 24.298 1.00 0.00 0.158 9.40 4.00 ATOM 2147 HA CYS 239−9.208 9.728 23.520 1.00 0.00 0.053 0.00 0.00 ATOM 2148 C CYS 239 −7.6148.927 24.666 1.00 0.00 0.396 9.82 4.00 ATOM 2149 O CYS 239 −7.362 8.67025.840 1.00 0.00 −0.396 8.17 −17.40 ATOM 2150 CB CYS 239 −7.707 11.22723.693 1.00 0.00 −0.041 12.77 4.00 ATOM 2151 HB1 CYS 239 −8.043 12.14524.174 1.00 0.00 0.053 0.00 0.00 ATOM 2152 HB2 CYS 239 −7.909 11.23022.622 1.00 0.00 0.053 0.00 0.00 ATOM 2153 SG CYS 239 −5.882 11.22823.850 1.00 0.00 −0.065 19.93 −6.40 ATOM 2154 N VAL 240 −7.156 8.20523.649 1.00 0.00 −0.650 9.00 −17.40 ATOM 2155 HN VAL 240 −7.491 8.41422.698 1.00 0.00 0.440 0.00 0.00 ATOM 2156 CA VAL 240 −6.195 7.12723.835 1.00 0.00 0.158 9.40 4.00 ATOM 2157 HA VAL 240 −5.818 7.10924.857 1.00 0.00 0.053 0.00 0.00 ATOM 2158 CB VAL 240 −6.787 5.72823.542 1.00 0.00 −0.053 9.40 4.00 ATOM 2159 HB VAL 240 −7.201 5.70022.534 1.00 0.00 0.053 0.00 0.00 ATOM 2160 CG1 VAL 240 −5.671 4.63723.660 1.00 0.00 −0.159 16.15 4.00 ATOM 2161 HG1 VAL 240 −6.097 3.65523.452 1.00 0.00 0.053 0.00 0.00 ATOM 2162 HG1 VAL 240 −4.878 4.84722.941 1.00 0.00 0.053 0.00 0.00 ATOM 2163 HG1 VAL 240 −5.258 4.64624.668 1.00 0.00 0.053 0.00 0.00 ATOM 2164 CG2 VAL 240 −7.906 5.42724.549 1.00 0.00 −0.159 16.15 4.00 ATOM 2165 HG2 VAL 240 −8.324 4.44124.344 1.00 0.00 0.053 0.00 0.00 ATOM 2166 HG2 VAL 240 −7.500 5.44525.560 1.00 0.00 0.053 0.00 0.00 ATOM 2167 HG2 VAL 240 −8.689 6.17924.458 1.00 0.00 0.053 0.00 0.00 ATOM 2168 C VAL 240 −5.098 7.465 22.8311.00 0.00 0.396 9.82 4.00 ATOM 2169 O VAL 240 −5.346 7.555 21.619 1.000.00 −0.396 8.17 −17.40 ATOM 2170 N SER 241 −3.886 7.666 23.338 1.000.00 −0.650 9.00 −17.40 ATOM 2171 HN SER 241 −3.737 7.559 24.351 1.000.00 0.440 0.00 0.00 ATOM 2172 CA SER 241 −2.763 8.035 22.486 1.00 0.000.158 9.40 4.00 ATOM 2173 HA SER 241 −3.051 8.200 21.448 1.00 0.00 0.0530.00 0.00 ATOM 2174 CB SER 241 −2.174 9.372 22.968 1.00 0.00 0.007 12.774.00 ATOM 2175 HB1 SER 241 −1.908 9.325 24.024 1.00 0.00 0.053 0.00 0.00ATOM 2176 HB2 SER 241 −2.889 10.184 22.839 1.00 0.00 0.053 0.00 0.00ATOM 2177 OG SER 241 −1.002 9.705 22.240 1.00 0.00 −0.537 11.04 −17.40ATOM 2178 HG SER 241 −0.490 10.449 22.734 1.00 0.00 0.424 0.00 0.00 ATOM2179 C SER 241 −1.667 6.970 22.446 1.00 0.00 0.396 9.82 4.00 ATOM 2180 OSER 241 −1.415 6.272 23.431 1.00 0.00 −0.396 8.17 −17.40 ATOM 2181 N ALA242 −1.035 6.839 21.286 1.00 0.00 −0.650 9.00 −17.40 ATOM 2182 HN ALA242 −1.322 7.435 20.496 1.00 0.00 0.440 0.00 0.00 ATOM 2183 CA ALA 2420.049 5.886 21.084 1.00 0.00 0.158 9.40 4.00 ATOM 2184 HA ALA 242 −0.1484.950 21.608 1.00 0.00 0.053 0.00 0.00 ATOM 2185 CB ALA 242 0.200 5.60619.596 1.00 0.00 −0.159 16.15 4.00 ATOM 2186 HB1 ALA 242 1.010 4.89319.440 1.00 0.00 0.053 0.00 0.00 ATOM 2187 HB2 ALA 242 −0.729 5.18919.208 1.00 0.00 0.053 0.00 0.00 ATOM 2188 HB3 ALA 242 0.427 6.53419.072 1.00 0.00 0.053 0.00 0.00 ATOM 2189 C ALA 242 1.372 6.442 21.6031.00 0.00 0.396 9.82 4.00 ATOM 2190 O ALA 242 2.348 5.707 21.782 1.000.00 −0.396 8.17 −17.40 ATOM 2191 N TRP 243 1.383 7.735 21.882 1.00 0.00−0.650 9.00 −17.40 ATOM 2192 HN TRP 243 0.498 8.260 21.839 1.00 0.000.440 0.00 0.00 ATOM 2193 CA TRP 243 2.607 8.442 22.249 1.00 0.00 0.1589.40 4.00 ATOM 2194 HA TRP 243 3.428 7.891 21.790 1.00 0.00 0.053 0.000.00 ATOM 2195 CB TRP 243 2.547 9.806 21.533 1.00 0.00 −0.106 12.77 4.00ATOM 2196 HB1 TRP 243 1.857 10.441 22.088 1.00 0.00 0.053 0.00 0.00 ATOM2197 HB2 TRP 243 2.191 9.631 20.517 1.00 0.00 0.053 0.00 0.00 ATOM 2198CG TRP 243 3.842 10.566 21.416 1.00 0.00 0.000 7.26 0.60 ATOM 2199 CD2TRP 243 4.825 10.422 20.378 1.00 0.00 0.000 6.80 0.60 ATOM 2200 CE2 TRP243 5.872 11.332 20.659 1.00 0.00 −0.050 6.80 0.60 ATOM 2201 CD1 TRP 2434.317 11.529 22.265 1.00 0.00 −0.177 10.80 0.60 ATOM 2202 HD1 TRP 2433.807 11.876 23.163 1.00 0.00 0.127 0.00 0.00 ATOM 2203 NE1 TRP 2435.543 11.998 21.813 1.00 0.00 −0.292 9.00 −17.40 ATOM 2204 HE1 TRP 2436.111 12.725 22.268 1.00 0.00 0.393 0.00 0.00 ATOM 2205 CE3 TRP 2434.917 9.615 19.234 1.00 0.00 −0.127 10.80 0.60 ATOM 2206 HE3 TRP 2434.127 8.904 18.990 1.00 0.00 0.127 0.00 0.00 ATOM 2207 CZ2 TRP 243 6.99811.455 19.839 1.00 0.00 −0.127 10.80 0.60 ATOM 2208 HZ2 TRP 243 7.79312.161 20.075 1.00 0.00 0.127 0.00 0.00 ATOM 2209 CZ3 TRP 243 6.0439.741 18.412 1.00 0.00 −0.127 10.80 0.60 ATOM 2210 HZ3 TRP 243 6.1279.123 17.517 1.00 0.00 0.127 0.00 0.00 ATOM 2211 CH2 TRP 243 7.06710.654 18.725 1.00 0.00 −0.127 10.80 0.60 ATOM 2212 HH2 TRP 243 7.93410.727 18.069 1.00 0.00 0.127 0.00 0.00 ATOM 2213 C TRP 243 3.031 8.63623.709 1.00 0.00 0.396 9.82 4.00 ATOM 2214 O TRP 243 2.241 9.068 24.5601.00 0.00 −0.396 8.17 −17.40 ATOM 2215 N ASN 244 4.293 8.295 23.993 1.000.00 −0.650 9.00 −17.40 ATOM 2216 HN ASN 244 4.879 7.863 23.264 1.000.00 0.440 0.00 0.00 ATOM 2217 CA ASN 244 4.853 8.528 25.328 1.00 0.000.158 9.40 4.00 ATOM 2218 HA ASN 244 4.068 8.770 26.044 1.00 0.00 0.0530.00 0.00 ATOM 2219 CB ASN 244 5.631 7.304 25.846 1.00 0.00 −0.106 12.774.00 ATOM 2220 HB1 ASN 244 6.383 6.965 25.134 1.00 0.00 0.053 0.00 0.00ATOM 2221 HB2 ASN 244 4.976 6.454 26.039 1.00 0.00 0.053 0.00 0.00 ATOM2222 CG ASN 244 6.371 7.603 27.165 1.00 0.00 0.396 9.82 4.00 ATOM 2223OD1 ASN 244 6.322 8.732 27.667 1.00 0.00 −0.396 8.17 −17.40 ATOM 2224ND2 ASN 244 7.056 6.605 27.717 1.00 0.00 −0.879 13.25 −17.40 ATOM 2225HD2 ASN 244 7.070 5.679 27.266 1.00 0.00 0.440 0.00 0.00 ATOM 2226 HD2ASN 244 7.571 6.758 28.595 1.00 0.00 0.440 0.00 0.00 ATOM 2227 C ASN 2445.811 9.709 25.112 1.00 0.00 0.396 9.82 4.00 ATOM 2228 O ASN 244 6.8529.561 24.464 1.00 0.00 −0.396 8.17 −17.40 ATOM 2229 N ASP 245P 5.46210.886 25.621 1.00 0.00 −0.650 9.00 −17.40 ATOM 2230 HN ASP 245P 4.59010.966 26.164 1.00 0.00 0.440 0.00 0.00 ATOM 2231 CA ASP 245P 6.30212.073 25.419 1.00 0.00 0.158 9.40 4.00 ATOM 2232 HA ASP 245P 6.32212.290 24.351 1.00 0.00 0.053 0.00 0.00 ATOM 2233 CB ASP 245P 5.64013.286 26.072 1.00 0.00 −0.336 12.77 4.00 ATOM 2234 HB1 ASP 245P 6.34014.109 26.212 1.00 0.00 0.053 0.00 0.00 ATOM 2235 HB2 ASP 245P 5.23113.050 27.054 1.00 0.00 0.053 0.00 0.00 ATOM 2236 CG ASP 245P 4.49613.825 25.243 1.00 0.00 0.297 9.82 4.00 ATOM 2237 OD1 ASP 245P 4.76414.540 24.250 1.00 0.00 −0.534 8.17 −18.95 ATOM 2238 OD2 ASP 245P 3.32613.522 25.566 1.00 0.00 −0.534 8.17 −18.95 ATOM 2239 C ASP 245P 7.75911.953 25.881 1.00 0.00 0.396 9.82 4.00 ATOM 2240 O ASP 245P 8.64012.658 25.368 1.00 0.00 −0.396 8.17 −17.40 ATOM 2241 N ASN 246 8.00511.068 26.848 1.00 0.00 −0.650 9.00 −17.40 ATOM 2242 HN ASN 246 7.21810.532 27.242 1.00 0.00 0.440 0.00 0.00 ATOM 2243 CA ASN 246 9.34610.830 27.368 1.00 0.00 0.158 9.40 4.00 ATOM 2244 HA ASN 246 10.03111.553 26.927 1.00 0.00 0.053 0.00 0.00 ATOM 2245 CB ASN 246 9.35210.992 28.891 1.00 0.00 −0.106 12.77 4.00 ATOM 2246 HB1 ASN 246 10.30710.715 29.336 1.00 0.00 0.053 0.00 0.00 ATOM 2247 HB2 ASN 246 8.59710.375 29.379 1.00 0.00 0.053 0.00 0.00 ATOM 2248 CG ASN 246 9.07912.418 29.324 1.00 0.00 0.396 9.82 4.00 ATOM 2249 OD1 ASN 246 9.82813.339 28.973 1.00 0.00 −0.396 8.17 −17.40 ATOM 2250 ND2 ASN 246 8.00312.615 30.081 1.00 0.00 −0.879 13.25 −17.40 ATOM 2251 HD2 ASN 246 7.40811.817 30.348 1.00 0.00 0.440 0.00 0.00 ATOM 2252 HD2 ASN 246 7.76413.565 30.399 1.00 0.00 0.440 0.00 0.00 ATOM 2253 C ASN 246 9.781 9.40726.998 1.00 0.00 0.396 9.82 4.00 ATOM 2254 O ASN 246 10.603 8.793 27.6781.00 0.00 −0.396 8.17 −17.40 ATOM 2255 N GLY 247 9.233 8.896 25.900 1.000.00 −0.650 9.00 −17.40 ATOM 2256 HN GLY 247 8.583 9.468 25.341 1.000.00 0.440 0.00 0.00 ATOM 2257 CA GLY 247 9.539 7.543 25.480 1.00 0.000.105 9.40 4.00 ATOM 2258 HA1 GLY 247 8.755 7.241 24.784 1.00 0.00 0.0530.00 0.00 ATOM 2259 HA2 GLY 247 9.545 6.925 26.378 1.00 0.00 0.053 0.000.00 ATOM 2260 C GLY 247 10.854 7.253 24.771 1.00 0.00 0.396 9.82 4.00ATOM 2261 O GLY 247 10.866 6.480 23.805 1.00 0.00 −0.396 8.17 −17.40ATOM 2262 N LYS 248S 11.950 7.859 25.225 1.00 0.00 −0.650 9.00 −17.40ATOM 2263 HN LYS 248S 11.871 8.516 26.014 1.00 0.00 0.440 0.00 0.00 ATOM2264 CA LYS 248S 13.261 7.613 24.629 1.00 0.00 0.158 9.40 4.00 ATOM 2265HA LYS 248S 13.151 7.684 23.547 1.00 0.00 0.053 0.00 0.00 ATOM 2266 CBLYS 248S 14.268 8.657 25.116 1.00 0.00 −0.106 12.77 4.00 ATOM 2267 HB1LYS 248S 15.222 8.466 24.625 1.00 0.00 0.053 0.00 0.00 ATOM 2268 HB2 LYS248S 14.365 8.559 26.197 1.00 0.00 0.053 0.00 0.00 ATOM 2269 CG LYS 248S13.874 10.104 24.815 1.00 0.00 −0.106 12.77 4.00 ATOM 2270 HG1 LYS 248S12.915 10.317 25.288 1.00 0.00 0.053 0.00 0.00 ATOM 2271 HG2 LYS 248S13.791 10.232 23.735 1.00 0.00 0.053 0.00 0.00 ATOM 2272 CD LYS 248S14.945 11.036 25.369 1.00 0.00 −0.106 12.77 4.00 ATOM 2273 HD1 LYS 248S15.927 10.871 24.925 1.00 0.00 0.053 0.00 0.00 ATOM 2274 HD2 LYS 248S15.088 10.932 26.444 1.00 0.00 0.053 0.00 0.00 ATOM 2275 CE LYS 248S14.636 12.501 25.140 1.00 0.00 0.099 12.77 4.00 ATOM 2276 HE1 LYS 248S13.672 12.743 25.587 1.00 0.00 0.053 0.00 0.00 ATOM 2277 HE2 LYS 248S14.600 12.701 24.069 1.00 0.00 0.053 0.00 0.00 ATOM 2278 NZ LYS 248S15.711 13.346 25.774 1.00 0.00 −0.045 13.25 −39.20 ATOM 2279 HZ1 LYS248S 15.501 14.342 25.618 1.00 0.00 0.280 0.00 0.00 ATOM 2280 HZ2 LYS248S 15.745 13.156 26.786 1.00 0.00 0.280 0.00 0.00 ATOM 2281 HZ3 LYS248S 16.622 13.117 25.351 1.00 0.00 0.280 0.00 0.00 ATOM 2282 C LYS 248S13.708 6.208 25.049 1.00 0.00 0.396 9.82 4.00 ATOM 2283 O LYS 248S13.255 5.698 26.075 1.00 0.00 −0.396 8.17 −17.40 ATOM 2284 N GLU 24914.601 5.588 24.280 1.00 0.00 −0.650 9.00 −17.40 ATOM 2285 HN GLU 24914.995 6.078 23.464 1.00 0.00 0.440 0.00 0.00 ATOM 2286 CA GLU 24915.030 4.221 24.576 1.00 0.00 0.158 9.40 4.00 ATOM 2287 HA GLU 24914.178 3.563 24.402 1.00 0.00 0.053 0.00 0.00 ATOM 2288 CB GLU 24916.104 3.755 23.577 1.00 0.00 −0.106 12.77 4.00 ATOM 2289 HB1 GLU 24916.995 4.365 23.721 1.00 0.00 0.053 0.00 0.00 ATOM 2290 HB2 GLU 24915.712 3.882 22.567 1.00 0.00 0.053 0.00 0.00 ATOM 2291 CG GLU 24916.516 2.266 23.742 1.00 0.00 −0.106 12.77 4.00 ATOM 2292 HG1 GLU 24915.701 1.569 23.542 1.00 0.00 0.053 0.00 0.00 ATOM 2293 HG2 GLU 24916.864 2.024 24.746 1.00 0.00 0.053 0.00 0.00 ATOM 2294 CD GLU 24917.659 1.842 22.798 1.00 0.00 0.399 9.82 4.00 ATOM 2295 OE1 GLU 24917.425 1.664 21.581 1.00 0.00 −0.396 8.17 −18.95 ATOM 2296 OE2 GLU 24918.804 1.697 23.276 1.00 0.00 −0.427 8.17 −18.95 ATOM 2297 HE2 GLU 24919.457 1.424 22.527 1.00 0.00 0.424 0.00 0.00 ATOM 2298 C GLU 249 15.5193.940 25.993 1.00 0.00 0.396 9.82 4.00 ATOM 2299 O GLU 249 15.109 2.95826.593 1.00 0.00 −0.396 8.17 −17.40 ATOM 2300 N GLN 250 16.398 4.77626.531 1.00 0.00 −0.650 9.00 −17.40 ATOM 2301 HN GLN 250 16.715 5.60126.002 1.00 0.00 0.440 0.00 0.00 ATOM 2302 CA GLN 250 16.913 4.52427.871 1.00 0.00 0.158 9.40 4.00 ATOM 2303 HA GLN 250 17.095 3.47028.081 1.00 0.00 0.053 0.00 0.00 ATOM 2304 CB GLN 250 18.293 5.17728.048 1.00 0.00 −0.106 12.77 4.00 ATOM 2305 HB1 GLN 250 18.605 5.03429.082 1.00 0.00 0.053 0.00 0.00 ATOM 2306 HB2 GLN 250 18.198 6.23727.815 1.00 0.00 0.053 0.00 0.00 ATOM 2307 CG GLN 250 19.398 4.60727.152 1.00 0.00 −0.106 12.77 4.00 ATOM 2308 HG1 GLN 250 20.383 5.02527.355 1.00 0.00 0.053 0.00 0.00 ATOM 2309 HG2 GLN 250 19.230 4.78026.089 1.00 0.00 0.053 0.00 0.00 ATOM 2310 CD GLN 250 19.574 3.09327.285 1.00 0.00 0.396 9.82 4.00 ATOM 2311 OE1 GLN 250 19.674 2.55028.396 1.00 0.00 −0.396 8.17 −17.40 ATOM 2312 NE2 GLN 250 19.625 2.40626.148 1.00 0.00 −0.879 13.25 −17.40 ATOM 2313 HE2 GLN 250 19.537 2.89525.246 1.00 0.00 0.440 0.00 0.00 ATOM 2314 HE2 GLN 250 19.751 1.38426.169 1.00 0.00 0.440 0.00 0.00 ATOM 2315 C GLN 250 15.979 4.990 28.9901.00 0.00 0.396 9.82 4.00 ATOM 2316 O GLN 250 16.310 4.860 30.172 1.000.00 −0.396 8.17 −17.40 ATOM 2317 N MET 251 14.810 5.515 28.619 1.000.00 −0.650 9.00 −17.40 ATOM 2318 HN MET 251 14.582 5.579 27.616 1.000.00 0.440 0.00 0.00 ATOM 2319 CA MET 251 13.851 5.997 29.596 1.00 0.000.158 9.40 4.00 ATOM 2320 HA MET 251 14.329 5.980 30.575 1.00 0.00 0.0530.00 0.00 ATOM 2321 CB MET 251 13.527 7.464 29.321 1.00 0.00 −0.10612.77 4.00 ATOM 2322 HB1 MET 251 12.678 7.806 29.913 1.00 0.00 0.0530.00 0.00 ATOM 2323 HB2 MET 251 13.276 7.631 28.273 1.00 0.00 0.053 0.000.00 ATOM 2324 CG MET 251 14.722 8.385 29.658 1.00 0.00 −0.041 12.774.00 ATOM 2325 HG1 MET 251 15.568 8.089 29.038 1.00 0.00 0.053 0.00 0.00ATOM 2326 HG2 MET 251 14.960 8.264 30.714 1.00 0.00 0.053 0.00 0.00 ATOM2327 SD MET 251 14.415 10.108 29.367 1.00 0.00 −0.130 16.39 −6.40 ATOM2328 CE MET 251 13.476 10.468 30.775 1.00 0.00 −0.094 16.15 4.00 ATOM2329 HE1 MET 251 13.190 11.519 30.762 1.00 0.00 0.053 0.00 0.00 ATOM2330 HE2 MET 251 12.579 9.848 30.782 1.00 0.00 0.053 0.00 0.00 ATOM 2331HE3 MET 251 14.066 10.262 31.668 1.00 0.00 0.053 0.00 0.00 ATOM 2332 CMET 251 12.566 5.184 29.706 1.00 0.00 0.396 9.82 4.00 ATOM 2333 O MET251 11.623 5.608 30.378 1.00 0.00 −0.396 8.17 −17.40 ATOM 2334 N VAL 25212.518 4.036 29.034 1.00 0.00 −0.650 9.00 −17.40 ATOM 2335 HN VAL 25213.323 3.754 28.457 1.00 0.00 0.440 0.00 0.00 ATOM 2336 CA VAL 25211.346 3.167 29.098 1.00 0.00 0.158 9.40 4.00 ATOM 2337 HA VAL 25210.677 3.561 29.862 1.00 0.00 0.053 0.00 0.00 ATOM 2338 CB VAL 25210.556 3.105 27.742 1.00 0.00 −0.053 9.40 4.00 ATOM 2339 HB VAL 2529.651 2.508 27.857 1.00 0.00 0.053 0.00 0.00 ATOM 2340 CG1 VAL 25210.159 4.509 27.295 1.00 0.00 −0.159 16.15 4.00 ATOM 2341 HG1 VAL 2529.612 4.450 26.354 1.00 0.00 0.053 0.00 0.00 ATOM 2342 HG1 VAL 252 9.5254.967 28.054 1.00 0.00 0.053 0.00 0.00 ATOM 2343 HG1 VAL 252 11.0555.113 27.156 1.00 0.00 0.053 0.00 0.00 ATOM 2344 CG2 VAL 252 11.4032.430 26.653 1.00 0.00 −0.159 16.15 4.00 ATOM 2345 HG2 VAL 252 10.8382.396 25.721 1.00 0.00 0.053 0.00 0.00 ATOM 2346 HG2 VAL 252 12.3202.998 26.501 1.00 0.00 0.053 0.00 0.00 ATOM 2347 HG2 VAL 252 11.6521.415 26.962 1.00 0.00 0.053 0.00 0.00 ATOM 2348 C VAL 252 11.823 1.76029.461 1.00 0.00 0.396 9.82 4.00 ATOM 2349 O VAL 252 12.972 1.388 29.1561.00 0.00 −0.396 8.17 −17.40 ATOM 2350 N ASP 253P 10.942 0.996 30.1111.00 0.00 −0.650 9.00 −17.40 ATOM 2351 HN ASP 253P 10.019 1.398 30.3271.00 0.00 0.440 0.00 0.00 ATOM 2352 CA ASP 253P 11.211 −0.386 30.5361.00 0.00 0.158 9.40 4.00 ATOM 2353 HA ASP 253P 12.275 −0.511 30.7361.00 0.00 0.053 0.00 0.00 ATOM 2354 CB ASP 253P 10.422 −0.693 31.8161.00 0.00 −0.336 12.77 4.00 ATOM 2355 HB1 ASP 253P 9.345 −0.739 31.6501.00 0.00 0.053 0.00 0.00 ATOM 2356 HB2 ASP 253P 10.570 0.054 32.5951.00 0.00 0.053 0.00 0.00 ATOM 2357 CG ASP 253P 10.804 −2.027 32.4421.00 0.00 0.297 9.82 4.00 ATOM 2358 OD1 ASP 253P 11.407 −2.881 31.7531.00 0.00 −0.534 8.17 −18.95 ATOM 2359 OD2 ASP 253P 10.487 −2.230 33.6351.00 0.00 −0.534 8.17 −18.95 ATOM 2360 C ASP 253P 10.790 −1.363 29.4291.00 0.00 0.396 9.82 4.00 ATOM 2361 O ASP 253P 9.592 −1.666 29.263 1.000.00 −0.396 8.17 −17.40 ATOM 2362 N SER 254 11.773 −1.870 28.688 1.000.00 −0.650 9.00 −17.40 ATOM 2363 HN SER 254 12.746 −1.604 28.894 1.000.00 0.440 0.00 0.00 ATOM 2364 CA SER 254 11.505 −2.794 27.589 1.00 0.000.158 9.40 4.00 ATOM 2365 HA SER 254 10.800 −2.318 26.906 1.00 0.000.053 0.00 0.00 ATOM 2366 CB SER 254 12.791 −3.050 26.796 1.00 0.000.007 12.77 4.00 ATOM 2367 HB1 SER 254 13.130 −2.140 26.301 1.00 0.000.053 0.00 0.00 ATOM 2368 HB2 SER 254 12.631 −3.809 26.030 1.00 0.000.053 0.00 0.00 ATOM 2369 OG SER 254 13.828 −3.498 27.647 1.00 0.00−0.537 11.04 −17.40 ATOM 2370 HG SER 254 13.772 −3.001 28.547 1.00 0.000.424 0.00 0.00 ATOM 2371 C SER 254 10.903 −4.125 28.021 1.00 0.00 0.3969.82 4.00 ATOM 2372 O SER 254 10.421 −4.887 27.182 1.00 0.00 −0.396 8.17−17.40 ATOM 2373 N SER 255 10.930 −4.405 29.323 1.00 0.00 −0.650 9.00−17.40 ATOM 2374 HN SER 255 11.344 −3.725 29.977 1.00 0.00 0.440 0.000.00 ATOM 2375 CA SER 255 10.382 −5.660 29.842 1.00 0.00 0.158 9.40 4.00ATOM 2376 HA SER 255 10.462 −6.442 29.087 1.00 0.00 0.053 0.00 0.00 ATOM2377 CB SER 255 11.165 −6.152 31.069 1.00 0.00 0.007 12.77 4.00 ATOM2378 HB1 SER 255 12.241 −6.034 30.941 1.00 0.00 0.053 0.00 0.00 ATOM2379 HB2 SER 255 10.985 −7.207 31.272 1.00 0.00 0.053 0.00 0.00 ATOM2380 OG SER 255 10.811 −5.441 32.247 1.00 0.00 −0.537 11.04 −17.40 ATOM2381 HG SER 255 11.211 −4.492 32.209 1.00 0.00 0.424 0.00 0.00 ATOM 2382C SER 255 8.912 −5.476 30.209 1.00 0.00 0.396 9.82 4.00 ATOM 2383 O SER255 8.248 −6.420 30.659 1.00 0.00 −0.396 8.17 −17.40 ATOM 2384 N LYS256S 8.402 −4.257 30.022 1.00 0.00 −0.650 9.00 −17.40 ATOM 2385 HN LYS256S 9.013 −3.501 29.680 1.00 0.00 0.440 0.00 0.00 ATOM 2386 CA LYS 256S6.985 −3.969 30.293 1.00 0.00 0.158 9.40 4.00 ATOM 2387 HA LYS 256S6.446 −4.891 30.510 1.00 0.00 0.053 0.00 0.00 ATOM 2388 CB LYS 256S6.843 −3.047 31.504 1.00 0.00 −0.106 12.77 4.00 ATOM 2389 HB1 LYS 256S5.804 −2.720 31.562 1.00 0.00 0.053 0.00 0.00 ATOM 2390 HB2 LYS 256S7.508 −2.195 31.362 1.00 0.00 0.053 0.00 0.00 ATOM 2391 CG LYS 256S7.202 −3.696 32.864 1.00 0.00 −0.106 12.77 4.00 ATOM 2392 HG1 LYS 256S7.191 −2.978 33.684 1.00 0.00 0.053 0.00 0.00 ATOM 2393 HG2 LYS 256S8.195 −4.144 32.862 1.00 0.00 0.053 0.00 0.00 ATOM 2394 CD LYS 256S6.221 −4.819 33.259 1.00 0.00 −0.106 12.77 4.00 ATOM 2395 HD1 LYS 256S6.527 −5.311 34.182 1.00 0.00 0.053 0.00 0.00 ATOM 2396 HD2 LYS 256S6.159 −5.585 32.486 1.00 0.00 0.053 0.00 0.00 ATOM 2397 CE LYS 256S4.799 −4.274 33.480 1.00 0.00 0.099 12.77 4.00 ATOM 2398 HE1 LYS 256S4.404 −3.795 32.583 1.00 0.00 0.053 0.00 0.00 ATOM 2399 HE2 LYS 256S4.768 −3.531 34.277 1.00 0.00 0.053 0.00 0.00 ATOM 2400 NZ LYS 256S3.842 −5.356 33.855 1.00 0.00 −0.045 13.25 −39.20 ATOM 2401 HZ1 LYS 256S2.904 −4.952 33.994 1.00 0.00 0.280 0.00 0.00 ATOM 2402 HZ2 LYS 256S3.805 −6.058 33.102 1.00 0.00 0.280 0.00 0.00 ATOM 2403 HZ3 LYS 256S4.155 −5.804 34.727 1.00 0.00 0.280 0.00 0.00 ATOM 2404 C LYS 256S 6.337−3.299 29.078 1.00 0.00 0.396 9.82 4.00 ATOM 2405 O LYS 256S 5.740−2.239 29.201 1.00 0.00 −0.396 8.17 −17.40 ATOM 2406 N PRO 257 6.415−3.920 27.889 1.00 0.00 −0.422 9.00 −17.40 ATOM 2407 CD PRO 257 6.890−5.261 27.482 1.00 0.00 0.105 12.77 4.00 ATOM 2408 HD1 PRO 257 6.549−6.027 28.178 1.00 0.00 0.053 0.00 0.00 ATOM 2409 HD2 PRO 257 7.978−5.300 27.451 1.00 0.00 0.053 0.00 0.00 ATOM 2410 CA PRO 257 5.780−3.209 26.777 1.00 0.00 0.158 9.40 4.00 ATOM 2411 HA PRO 257 6.170−2.191 26.753 1.00 0.00 0.053 0.00 0.00 ATOM 2412 CB PRO 257 6.259−3.987 25.560 1.00 0.00 −0.106 12.77 4.00 ATOM 2413 HB1 PRO 257 7.247−3.656 25.240 1.00 0.00 0.053 0.00 0.00 ATOM 2414 HB2 PRO 257 5.581−3.859 24.715 1.00 0.00 0.053 0.00 0.00 ATOM 2415 CG PRO 257 6.269−5.434 26.089 1.00 0.00 −0.106 12.77 4.00 ATOM 2416 HG1 PRO 257 6.863−6.086 25.449 1.00 0.00 0.053 0.00 0.00 ATOM 2417 HG2 PRO 257 5.261−5.847 26.133 1.00 0.00 0.053 0.00 0.00 ATOM 2418 C PRO 257 4.254 −3.11926.876 1.00 0.00 0.396 9.82 4.00 ATOM 2419 O PRO 257 3.606 −2.371 26.1141.00 0.00 −0.396 8.17 −17.40 ATOM 2420 N GLU 258 3.675 −3.848 27.8291.00 0.00 −0.650 9.00 −17.40 ATOM 2421 HN GLU 258 4.259 −4.414 28.4601.00 0.00 0.440 0.00 0.00 ATOM 2422 CA GLU 258 2.226 −3.856 27.992 1.000.00 0.158 9.40 4.00 ATOM 2423 HA GLU 258 1.704 −3.685 27.050 1.00 0.000.053 0.00 0.00 ATOM 2424 CB GLU 258 1.753 −5.235 28.507 1.00 0.00−0.106 12.77 4.00 ATOM 2425 HB1 GLU 258 2.284 −6.005 27.948 1.00 0.000.053 0.00 0.00 ATOM 2426 HB2 GLU 258 0.678 −5.308 28.340 1.00 0.000.053 0.00 0.00 ATOM 2427 CG GLU 258 2.006 −5.497 30.010 1.00 0.00−0.106 12.77 4.00 ATOM 2428 HG1 GLU 258 1.236 −6.178 30.372 1.00 0.000.053 0.00 0.00 ATOM 2429 HG2 GLU 258 1.954 −4.544 30.536 1.00 0.000.053 0.00 0.00 ATOM 2430 CD GLU 258 3.374 −6.129 30.323 1.00 0.00 0.3999.82 4.00 ATOM 2431 OE1 GLU 258 4.344 −5.931 29.558 1.00 0.00 −0.3968.17 −18.95 ATOM 2432 OE2 GLU 258 3.485 −6.813 31.360 1.00 0.00 −0.4278.17 −18.95 ATOM 2433 HE2 GLU 258 4.454 −7.150 31.447 1.00 0.00 0.4240.00 0.00 ATOM 2434 C GLU 258 1.748 −2.773 28.959 1.00 0.00 0.396 9.824.00 ATOM 2435 O GLU 258 0.563 −2.454 29.007 1.00 0.00 −0.396 8.17−17.40 ATOM 2436 N LEU 259 2.673 −2.199 29.717 1.00 0.00 −0.650 9.00−17.40 ATOM 2437 HN LEU 259 3.661 −2.461 29.599 1.00 0.00 0.440 0.000.00 ATOM 2438 CA LEU 259 2.306 −1.196 30.720 1.00 0.00 0.158 9.40 4.00ATOM 2439 HA LEU 259 1.564 −1.637 31.386 1.00 0.00 0.053 0.00 0.00 ATOM2440 CB LEU 259 3.517 −0.860 31.581 1.00 0.00 −0.106 12.77 4.00 ATOM2441 HB1 LEU 259 4.256 −0.364 30.952 1.00 0.00 0.053 0.00 0.00 ATOM 2442HB2 LEU 259 3.917 −1.789 31.985 1.00 0.00 0.053 0.00 0.00 ATOM 2443 CGLEU 259 3.215 0.066 32.759 1.00 0.00 −0.053 9.40 4.00 ATOM 2444 HG LEU259 2.875 1.035 32.395 1.00 0.00 0.053 0.00 0.00 ATOM 2445 CD1 LEU 2592.127 −0.539 33.634 1.00 0.00 −0.159 16.15 4.00 ATOM 2446 HD1 LEU 2591.919 0.128 34.470 1.00 0.00 0.053 0.00 0.00 ATOM 2447 HD1 LEU 259 1.220−0.675 33.045 1.00 0.00 0.053 0.00 0.00 ATOM 2448 HD1 LEU 259 2.461−1.504 34.014 1.00 0.00 0.053 0.00 0.00 ATOM 2449 CD2 LEU 259 4.4910.289 33.530 1.00 0.00 −0.159 16.15 4.00 ATOM 2450 HD2 LEU 259 4.2940.948 34.375 1.00 0.00 0.053 0.00 0.00 ATOM 2451 HD2 LEU 259 4.867−0.666 33.895 1.00 0.00 0.053 0.00 0.00 ATOM 2452 HD2 LEU 259 5.2340.746 32.878 1.00 0.00 0.053 0.00 0.00 ATOM 2453 C LEU 259 1.706 0.08830.157 1.00 0.00 0.396 9.82 4.00 ATOM 2454 O LEU 259 2.291 0.725 29.2821.00 0.00 −0.396 8.17 −17.40 ATOM 2455 N LEU 260 0.528 0.463 30.652 1.000.00 −0.650 9.00 −17.40 ATOM 2456 HN LEU 260 0.071 −0.123 31.365 1.000.00 0.440 0.00 0.00 ATOM 2457 CA LEU 260 −0.132 1.690 30.204 1.00 0.000.158 9.40 4.00 ATOM 2458 HA LEU 260 0.476 2.185 29.447 1.00 0.00 0.0530.00 0.00 ATOM 2459 CB LEU 260 −1.506 1.394 29.575 1.00 0.00 −0.10612.77 4.00 ATOM 2460 HB1 LEU 260 −1.901 2.326 29.171 1.00 0.00 0.0530.00 0.00 ATOM 2461 HB2 LEU 260 −2.158 1.002 30.355 1.00 0.00 0.053 0.000.00 ATOM 2462 CG LEU 260 −1.492 0.380 28.444 1.00 0.00 −0.053 9.40 4.00ATOM 2463 HG LEU 260 −1.066 −0.558 28.800 1.00 0.00 0.053 0.00 0.00 ATOM2464 CD1 LEU 260 −2.931 0.135 27.954 1.00 0.00 −0.159 16.15 4.00 ATOM2465 HD1 LEU 260 −2.920 −0.592 27.142 1.00 0.00 0.053 0.00 0.00 ATOM2466 HD1 LEU 260 −3.535 −0.247 28.776 1.00 0.00 0.053 0.00 0.00 ATOM2467 HD1 LEU 260 −3.357 1.071 27.595 1.00 0.00 0.053 0.00 0.00 ATOM 2468CD2 LEU 260 −0.608 0.909 27.308 1.00 0.00 −0.159 16.15 4.00 ATOM 2469HD2 LEU 260 −0.592 0.186 26.492 1.00 0.00 0.053 0.00 0.00 ATOM 2470 HD2LEU 260 −1.008 1.856 26.946 1.00 0.00 0.053 0.00 0.00 ATOM 2471 HD2 LEU260 0.406 1.060 27.677 1.00 0.00 0.053 0.00 0.00 ATOM 2472 C LEU 260−0.325 2.638 31.383 1.00 0.00 0.396 9.82 4.00 ATOM 2473 O LEU 260 −0.2172.222 32.547 1.00 0.00 −0.396 8.17 −17.40 ATOM 2474 N TYR 261 −0.6193.904 31.061 1.00 0.00 −0.650 9.00 −17.40 ATOM 2475 HN TYR 261 −0.7104.142 30.063 1.00 0.00 0.440 0.00 0.00 ATOM 2476 CA TYR 261 −0.817 4.96732.044 1.00 0.00 0.158 9.40 4.00 ATOM 2477 HA TYR 261 −1.092 4.58333.026 1.00 0.00 0.053 0.00 0.00 ATOM 2478 CB TYR 261 0.445 5.833 32.1611.00 0.00 −0.106 12.77 4.00 ATOM 2479 HB1 TYR 261 0.248 6.597 32.9131.00 0.00 0.053 0.00 0.00 ATOM 2480 HB2 TYR 261 0.629 6.276 31.182 1.000.00 0.053 0.00 0.00 ATOM 2481 CG TYR 261 1.735 5.144 32.573 1.00 0.000.000 7.26 0.60 ATOM 2482 CD1 TYR 261 2.511 4.445 31.654 1.00 0.00−0.127 10.80 0.60 ATOM 2483 HD1 TYR 261 2.165 4.341 30.625 1.00 0.000.127 0.00 0.00 ATOM 2484 CE1 TYR 261 3.737 3.870 32.037 1.00 0.00−0.127 10.80 0.60 ATOM 2485 HE1 TYR 261 4.344 3.328 31.311 1.00 0.000.127 0.00 0.00 ATOM 2486 CD2 TYR 261 2.202 5.250 33.882 1.00 0.00−0.127 10.80 0.60 ATOM 2487 HD2 TYR 261 1.604 5.789 34.617 1.00 0.000.127 0.00 0.00 ATOM 2488 CE2 TYR 261 3.397 4.691 34.270 1.00 0.00−0.127 10.80 0.60 ATOM 2489 HE2 TYR 261 3.738 4.792 35.300 1.00 0.000.127 0.00 0.00 ATOM 2490 CZ TYR 261 4.162 4.002 33.352 1.00 0.00 0.0267.26 0.60 ATOM 2491 OH TYR 261 5.337 3.425 33.776 1.00 0.00 −0.451 10.94−17.40 ATOM 2492 HH TYR 261 5.223 3.082 34.741 1.00 0.00 0.424 0.00 0.00ATOM 2493 C TYR 261 −1.925 5.941 31.641 1.00 0.00 0.396 9.82 4.00 ATOM2494 O TYR 261 −2.400 5.940 30.503 1.00 0.00 −0.396 8.17 −17.40 ATOM2495 N ARG 262G −2.298 6.799 32.590 1.00 0.00 −0.650 9.00 −17.40 ATOM2496 HN ARG 262G −1.904 6.692 33.535 1.00 0.00 0.440 0.00 0.00 ATOM 2497CA ARG 262G −3.240 7.882 32.343 1.00 0.00 0.158 9.40 4.00 ATOM 2498 HAARG 262G −3.779 7.731 31.408 1.00 0.00 0.053 0.00 0.00 ATOM 2499 CB ARG262G −4.244 8.052 33.510 1.00 0.00 −0.106 12.77 4.00 ATOM 2500 HB1 ARG262G −4.715 9.029 33.409 1.00 0.00 0.053 0.00 0.00 ATOM 2501 HB2 ARG262G −3.688 7.982 34.445 1.00 0.00 0.053 0.00 0.00 ATOM 2502 CG ARG 262G−5.377 7.001 33.571 1.00 0.00 −0.106 12.77 4.00 ATOM 2503 HG1 ARG 262G−4.977 5.993 33.688 1.00 0.00 0.053 0.00 0.00 ATOM 2504 HG2 ARG 262G−5.977 7.012 32.661 1.00 0.00 0.053 0.00 0.00 ATOM 2505 CD ARG 262G−6.332 7.268 34.766 1.00 0.00 0.374 12.77 4.00 ATOM 2506 HD1 ARG 262G−5.802 7.478 35.695 1.00 0.00 0.053 0.00 0.00 ATOM 2507 HD2 ARG 262G−6.987 6.424 34.984 1.00 0.00 0.053 0.00 0.00 ATOM 2508 NE ARG 262G−7.220 8.415 34.545 1.00 0.00 −0.819 9.00 −24.67 ATOM 2509 HE ARG 262G−6.838 9.357 34.707 1.00 0.00 0.407 0.00 0.00 ATOM 2510 CZ ARG 262G−8.491 8.316 34.147 1.00 0.00 0.796 6.95 4.00 ATOM 2511 NH1 ARG 262G−9.038 7.124 33.922 1.00 0.00 −0.746 9.00 −24.67 ATOM 2512 HH1 ARG 262G−10.019 7.057 33.615 1.00 0.00 0.407 0.00 0.00 ATOM 2513 HH1 ARG 262G−8.480 6.268 34.054 1.00 0.00 0.407 0.00 0.00 ATOM 2514 NH2 ARG 262G−9.224 9.411 33.971 1.00 0.00 −0.746 9.00 −24.67 ATOM 2515 HH2 ARG 262G−10.203 9.330 33.664 1.00 0.00 0.407 0.00 0.00 ATOM 2516 HH2 ARG 262G−8.812 10.339 34.141 1.00 0.00 0.407 0.00 0.00 ATOM 2517 C ARG 262G−2.318 9.119 32.290 1.00 0.00 0.396 9.82 4.00 ATOM 2518 O ARG 262G−1.275 9.140 32.968 1.00 0.00 −0.396 8.17 −17.40 ATOM 2519 N THR 263−2.665 10.114 31.466 1.00 0.00 −0.650 9.00 −17.40 ATOM 2520 HN THR 263−3.487 9.990 30.858 1.00 0.00 0.440 0.00 0.00 ATOM 2521 CA THR 263−1.912 11.385 31.395 1.00 0.00 0.158 9.40 4.00 ATOM 2522 HA THR 263−1.366 11.577 32.319 1.00 0.00 0.053 0.00 0.00 ATOM 2523 CB THR 263−0.856 11.436 30.258 1.00 0.00 0.060 9.40 4.00 ATOM 2524 HB THR 263−0.091 10.671 30.396 1.00 0.00 0.053 0.00 0.00 ATOM 2525 OG1 THR 263−0.248 12.740 30.256 1.00 0.00 −0.537 11.04 −17.40 ATOM 2526 HG1 THR 2630.777 12.641 30.257 1.00 0.00 0.424 0.00 0.00 ATOM 2527 CG2 THR 263−1.497 11.208 28.906 1.00 0.00 −0.159 16.15 4.00 ATOM 2528 HG2 THR 263−0.733 11.249 28.129 1.00 0.00 0.053 0.00 0.00 ATOM 2529 HG2 THR 263−1.976 10.229 28.891 1.00 0.00 0.053 0.00 0.00 ATOM 2530 HG2 THR 263−2.243 11.980 28.722 1.00 0.00 0.053 0.00 0.00 ATOM 2531 C THR 263−2.845 12.576 31.157 1.00 0.00 0.396 9.82 4.00 ATOM 2532 O THR 263−3.781 12.498 30.348 1.00 0.00 −0.396 8.17 −17.40 ATOM 2533 N ASP 264P−2.577 13.678 31.861 1.00 0.00 −0.650 9.00 −17.40 ATOM 2534 HN ASP 264P−1.789 13.659 32.524 1.00 0.00 0.440 0.00 0.00 ATOM 2535 CA ASP 264P−3.355 14.914 31.731 1.00 0.00 0.158 9.40 4.00 ATOM 2536 HA ASP 264P−4.408 14.655 31.623 1.00 0.00 0.053 0.00 0.00 ATOM 2537 CB ASP 264P−3.162 15.796 32.978 1.00 0.00 −0.336 12.77 4.00 ATOM 2538 HB1 ASP 264P−3.551 16.805 32.844 1.00 0.00 0.053 0.00 0.00 ATOM 2539 HB2 ASP 264P−2.113 15.912 33.253 1.00 0.00 0.053 0.00 0.00 ATOM 2540 CG ASP 264P−3.857 15.238 34.203 1.00 0.00 0.297 9.82 4.00 ATOM 2541 OD1 ASP 264P−3.262 15.286 35.307 1.00 0.00 −0.534 8.17 −18.95 ATOM 2542 OD2 ASP 264P−5.012 14.774 34.066 1.00 0.00 −0.534 8.17 −18.95 ATOM 2543 C ASP 264P−2.871 15.671 30.500 1.00 0.00 0.396 9.82 4.00 ATOM 2544 O ASP 264P−3.581 16.531 29.953 1.00 0.00 −0.396 8.17 −17.40 ATOM 2545 N PHE 265−1.663 15.335 30.058 1.00 0.00 −0.650 9.00 −17.40 ATOM 2546 HN PHE 265−1.142 14.598 30.555 1.00 0.00 0.440 0.00 0.00 ATOM 2547 CA PHE 265−1.044 15.969 28.894 1.00 0.00 0.158 9.40 4.00 ATOM 2548 HA PHE 265−1.354 17.009 28.797 1.00 0.00 0.053 0.00 0.00 ATOM 2549 CB PHE 2650.495 15.978 29.053 1.00 0.00 −0.106 12.77 4.00 ATOM 2550 HB1 PHE 2650.863 14.966 28.880 1.00 0.00 0.053 0.00 0.00 ATOM 2551 HB2 PHE 2650.733 16.305 30.065 1.00 0.00 0.053 0.00 0.00 ATOM 2552 CG PHE 265 1.21416.907 28.082 1.00 0.00 0.000 7.26 0.60 ATOM 2553 CD1 PHE 265 1.59818.185 28.468 1.00 0.00 −0.127 10.80 0.60 ATOM 2554 HD1 PHE 265 1.39318.521 29.484 1.00 0.00 0.127 0.00 0.00 ATOM 2555 CD2 PHE 265 1.49216.499 26.772 1.00 0.00 −0.127 10.80 0.60 ATOM 2556 HD2 PHE 265 1.20215.499 26.448 1.00 0.00 0.127 0.00 0.00 ATOM 2557 CE1 PHE 265 2.24119.046 27.578 1.00 0.00 −0.127 10.80 0.60 ATOM 2558 HE1 PHE 265 2.53320.046 27.898 1.00 0.00 0.127 0.00 0.00 ATOM 2559 CE2 PHE 265 2.13317.351 25.876 1.00 0.00 −0.127 10.80 0.60 ATOM 2560 HE2 PHE 265 2.33817.015 24.859 1.00 0.00 0.127 0.00 0.00 ATOM 2561 CZ PHE 265 2.50918.620 26.272 1.00 0.00 −0.127 10.80 0.60 ATOM 2562 HZ PHE 265 3.01119.286 25.571 1.00 0.00 0.127 0.00 0.00 ATOM 2563 C PHE 265 −1.43115.244 27.588 1.00 0.00 0.396 9.82 4.00 ATOM 2564 O PHE 265 −1.01014.090 27.334 1.00 0.00 −0.396 8.17 −17.40 ATOM 2565 N PHE 266 −2.23715.927 26.766 1.00 0.00 −0.650 9.00 −17.40 ATOM 2566 HN PHE 266 −2.55416.864 27.052 1.00 0.00 0.440 0.00 0.00 ATOM 2567 CA PHE 266 −2.68815.396 25.473 1.00 0.00 0.158 9.40 4.00 ATOM 2568 HA PHE 266 −3.19314.443 25.632 1.00 0.00 0.053 0.00 0.00 ATOM 2569 CB PHE 266 −3.66416.378 24.813 1.00 0.00 −0.106 12.77 4.00 ATOM 2570 HB1 PHE 266 −3.26717.389 24.721 1.00 0.00 0.053 0.00 0.00 ATOM 2571 HB2 PHE 266 −4.60216.488 25.355 1.00 0.00 0.053 0.00 0.00 ATOM 2572 CG PHE 266 −4.06115.982 23.416 1.00 0.00 0.000 7.26 0.60 ATOM 2573 CD1 PHE 266 −4.78814.812 23.195 1.00 0.00 −0.127 10.80 0.60 ATOM 2574 HD1 PHE 266 −5.09514.204 24.046 1.00 0.00 0.127 0.00 0.00 ATOM 2575 CD2 PHE 266 −3.67716.746 22.324 1.00 0.00 −0.127 10.80 0.60 ATOM 2576 HD2 PHE 266 −3.11117.664 22.480 1.00 0.00 0.127 0.00 0.00 ATOM 2577 CE1 PHE 266 −5.12814.406 21.907 1.00 0.00 −0.127 10.80 0.60 ATOM 2578 HE1 PHE 266 −5.69513.488 21.752 1.00 0.00 0.127 0.00 0.00 ATOM 2579 CE2 PHE 266 −4.00916.349 21.024 1.00 0.00 −0.127 10.80 0.60 ATOM 2580 HE2 PHE 266 −3.69616.954 20.173 1.00 0.00 0.127 0.00 0.00 ATOM 2581 CZ PHE 266 −4.73815.182 20.816 1.00 0.00 −0.127 10.80 0.60 ATOM 2582 HZ PHE 266 −5.00314.875 19.804 1.00 0.00 0.127 0.00 0.00 ATOM 2583 C PHE 266 −1.46815.189 24.556 1.00 0.00 0.396 9.82 4.00 ATOM 2584 O PHE 266 −0.80916.171 24.150 1.00 0.00 −0.396 8.17 −17.40 ATOM 2585 N PRO 267 −1.15513.928 24.193 1.00 0.00 −0.422 9.00 −17.40 ATOM 2586 CD PRO 267 −1.65512.666 24.769 1.00 0.00 0.105 12.77 4.00 ATOM 2587 HD1 PRO 267 −2.32812.151 24.083 1.00 0.00 0.053 0.00 0.00 ATOM 2588 HD2 PRO 267 −2.20412.838 25.694 1.00 0.00 0.053 0.00 0.00 ATOM 2589 CA PRO 267 0.01513.667 23.324 1.00 0.00 0.158 9.40 4.00 ATOM 2590 HA PRO 267 0.77614.408 23.567 1.00 0.00 0.053 0.00 0.00 ATOM 2591 CB PRO 267 0.43312.239 23.704 1.00 0.00 −0.106 12.77 4.00 ATOM 2592 HB1 PRO 267 1.50912.298 23.866 1.00 0.00 0.053 0.00 0.00 ATOM 2593 HB2 PRO 267 0.15211.629 22.845 1.00 0.00 0.053 0.00 0.00 ATOM 2594 CG PRO 267 −0.37611.918 24.989 1.00 0.00 −0.106 12.77 4.00 ATOM 2595 HG1 PRO 267 0.14912.259 25.881 1.00 0.00 0.053 0.00 0.00 ATOM 2596 HG2 PRO 267 −0.54210.845 25.092 1.00 0.00 0.053 0.00 0.00 ATOM 2597 C PRO 267 −0.20213.744 21.812 1.00 0.00 0.396 9.82 4.00 ATOM 2598 O PRO 267 0.730 14.02321.069 1.00 0.00 −0.396 8.17 −17.40 ATOM 2599 N GLY 268 −1.421 13.47321.363 1.00 0.00 −0.650 9.00 −17.40 ATOM 2600 HN GLY 268 −2.180 13.26022.025 1.00 0.00 0.440 0.00 0.00 ATOM 2601 CA GLY 268 −1.680 13.47819.933 1.00 0.00 0.105 9.40 4.00 ATOM 2602 HA1 GLY 268 −1.359 14.45719.579 1.00 0.00 0.053 0.00 0.00 ATOM 2603 HA2 GLY 268 −2.753 13.31719.827 1.00 0.00 0.053 0.00 0.00 ATOM 2604 C GLY 268 −0.852 12.34119.362 1.00 0.00 0.396 9.82 4.00 ATOM 2605 O GLY 268 −0.775 11.25119.957 1.00 0.00 −0.396 8.17 −17.40 ATOM 2606 N LEU 269 −0.229 12.59418.215 1.00 0.00 −0.650 9.00 −17.40 ATOM 2607 HN LEU 269 −0.364 13.51817.780 1.00 0.00 0.440 0.00 0.00 ATOM 2608 CA LEU 269 0.639 11.63117.536 1.00 0.00 0.158 9.40 4.00 ATOM 2609 HA LEU 269 0.735 11.93716.494 1.00 0.00 0.053 0.00 0.00 ATOM 2610 CB LEU 269 2.055 11.73618.134 1.00 0.00 −0.106 12.77 4.00 ATOM 2611 HB1 LEU 269 2.710 11.03417.618 1.00 0.00 0.053 0.00 0.00 ATOM 2612 HB2 LEU 269 2.010 11.49219.195 1.00 0.00 0.053 0.00 0.00 ATOM 2613 CG LEU 269 2.575 13.18017.945 1.00 0.00 −0.053 9.40 4.00 ATOM 2614 HG LEU 269 1.839 13.91518.270 1.00 0.00 0.053 0.00 0.00 ATOM 2615 CD1 LEU 269 3.852 13.42618.748 1.00 0.00 −0.159 16.15 4.00 ATOM 2616 HD1 LEU 269 4.188 14.45018.591 1.00 0.00 0.053 0.00 0.00 ATOM 2617 HD1 LEU 269 3.651 13.26819.807 1.00 0.00 0.053 0.00 0.00 ATOM 2618 HD1 LEU 269 4.627 12.73418.418 1.00 0.00 0.053 0.00 0.00 ATOM 2619 CD2 LEU 269 2.796 13.43116.456 1.00 0.00 −0.159 16.15 4.00 ATOM 2620 HD2 LEU 269 3.163 14.44616.308 1.00 0.00 0.053 0.00 0.00 ATOM 2621 HD2 LEU 269 3.528 12.72116.072 1.00 0.00 0.053 0.00 0.00 ATOM 2622 HD2 LEU 269 1.854 13.30415.922 1.00 0.00 0.053 0.00 0.00 ATOM 2623 C LEU 269 0.132 10.181 17.5441.00 0.00 0.396 9.82 4.00 ATOM 2624 O LEU 269 0.760 9.291 18.104 1.000.00 −0.396 8.17 −17.40 ATOM 2625 N GLY 270 −0.980 9.948 16.850 1.000.00 −0.650 9.00 −17.40 ATOM 2626 HN GLY 270 −1.422 10.718 16.328 1.000.00 0.440 0.00 0.00 ATOM 2627 CA GLY 270 −1.579 8.628 16.816 1.00 0.000.105 9.40 4.00 ATOM 2628 HA1 GLY 270 −0.740 7.942 16.941 1.00 0.000.053 0.00 0.00 ATOM 2629 HA2 GLY 270 −2.055 8.568 15.837 1.00 0.000.053 0.00 0.00 ATOM 2630 C GLY 270 −2.557 8.622 17.978 1.00 0.00 0.3969.82 4.00 ATOM 2631 O GLY 270 −2.222 8.170 19.077 1.00 0.00 −0.396 8.17−17.40 ATOM 2632 N TRP 271 −3.765 9.131 17.753 1.00 0.00 −0.650 9.00−17.40 ATOM 2633 HN TRP 271 −4.013 9.484 16.817 1.00 0.00 0.440 0.000.00 ATOM 2634 CA TRP 271 −4.739 9.186 18.843 1.00 0.00 0.158 9.40 4.00ATOM 2635 HA TRP 271 −4.468 8.425 19.575 1.00 0.00 0.053 0.00 0.00 ATOM2636 CB TRP 271 −4.672 10.528 19.575 1.00 0.00 −0.106 12.77 4.00 ATOM2637 HB1 TRP 271 −3.666 10.646 19.979 1.00 0.00 0.053 0.00 0.00 ATOM2638 HB2 TRP 271 −5.410 10.516 20.377 1.00 0.00 0.053 0.00 0.00 ATOM2639 CG TRP 271 −4.958 11.724 18.713 1.00 0.00 0.000 7.26 0.60 ATOM 2640CD2 TRP 271 −6.109 12.576 18.778 1.00 0.00 0.000 6.80 0.60 ATOM 2641 CE2TRP 271 −5.923 13.603 17.819 1.00 0.00 −0.050 6.80 0.60 ATOM 2642 CD1TRP 271 −4.144 12.253 17.737 1.00 0.00 −0.177 10.80 0.60 ATOM 2643 HD1TRP 271 −3.182 11.838 17.433 1.00 0.00 0.127 0.00 0.00 ATOM 2644 NE1 TRP271 −4.719 13.378 17.203 1.00 0.00 −0.292 9.00 −17.40 ATOM 2645 HE1 TRP271 −4.311 13.960 16.458 1.00 0.00 0.393 0.00 0.00 ATOM 2646 CE3 TRP 271−7.278 12.577 19.556 1.00 0.00 −0.127 10.80 0.60 ATOM 2647 HE3 TRP 271−7.450 11.798 20.299 1.00 0.00 0.127 0.00 0.00 ATOM 2648 CZ2 TRP 271−6.865 14.625 17.616 1.00 0.00 −0.127 10.80 0.60 ATOM 2649 HZ2 TRP 271−6.702 15.402 16.870 1.00 0.00 0.127 0.00 0.00 ATOM 2650 CZ3 TRP 271−8.216 13.595 19.360 1.00 0.00 −0.127 10.80 0.60 ATOM 2651 HZ3 TRP 271−9.126 13.610 19.959 1.00 0.00 0.127 0.00 0.00 ATOM 2652 CH2 TRP 271−7.997 14.609 18.390 1.00 0.00 −0.127 10.80 0.60 ATOM 2653 HH2 TRP 271−8.744 15.391 18.258 1.00 0.00 0.127 0.00 0.00 ATOM 2654 C TRP 271−6.170 8.934 18.444 1.00 0.00 0.396 9.82 4.00 ATOM 2655 O TRP 271 −6.6269.351 17.370 1.00 0.00 −0.396 8.17 −17.40 ATOM 2656 N LEU 272 −6.8698.255 19.344 1.00 0.00 −0.650 9.00 −17.40 ATOM 2657 HN LEU 272 −6.3927.966 20.210 1.00 0.00 0.440 0.00 0.00 ATOM 2658 CA LEU 272 −8.264 7.89519.180 1.00 0.00 0.158 9.40 4.00 ATOM 2659 HA LEU 272 −8.574 7.89018.135 1.00 0.00 0.053 0.00 0.00 ATOM 2660 CB LEU 272 −8.473 6.47919.737 1.00 0.00 −0.106 12.77 4.00 ATOM 2661 HB1 LEU 272 −8.012 6.45120.724 1.00 0.00 0.053 0.00 0.00 ATOM 2662 HB2 LEU 272 −7.989 5.78819.046 1.00 0.00 0.053 0.00 0.00 ATOM 2663 CG LEU 272 −9.900 5.95619.924 1.00 0.00 −0.053 9.40 4.00 ATOM 2664 HG LEU 272 −10.527 6.73520.356 1.00 0.00 0.053 0.00 0.00 ATOM 2665 CD1 LEU 272 −10.481 5.54118.579 1.00 0.00 −0.159 16.15 4.00 ATOM 2666 HD1 LEU 272 −11.496 5.17018.720 1.00 0.00 0.053 0.00 0.00 ATOM 2667 HD1 LEU 272 −10.498 6.40017.909 1.00 0.00 0.053 0.00 0.00 ATOM 2668 HD1 LEU 272 −9.864 4.75418.143 1.00 0.00 0.053 0.00 0.00 ATOM 2669 CD2 LEU 272 −9.875 4.77420.891 1.00 0.00 −0.159 16.15 4.00 ATOM 2670 HD2 LEU 272 −10.887 4.39521.029 1.00 0.00 0.053 0.00 0.00 ATOM 2671 HD2 LEU 272 −9.245 3.98320.483 1.00 0.00 0.053 0.00 0.00 ATOM 2672 HD2 LEU 272 −9.474 5.09821.851 1.00 0.00 0.053 0.00 0.00 ATOM 2673 C LEU 272 −9.213 8.865 19.9071.00 0.00 0.396 9.82 4.00 ATOM 2674 O LEU 272 −8.983 9.236 21.060 1.000.00 −0.396 8.17 −17.40 ATOM 2675 N LEU 273 −10.273 9.283 19.227 1.000.00 −0.650 9.00 −17.40 ATOM 2676 HN LEU 273 −10.396 9.004 18.243 1.000.00 0.440 0.00 0.00 ATOM 2677 CA LEU 273 −11.258 10.133 19.870 1.000.00 0.158 9.40 4.00 ATOM 2678 HA LEU 273 −11.076 10.086 20.944 1.000.00 0.053 0.00 0.00 ATOM 2679 CB LEU 273 −11.142 11.590 19.424 1.000.00 −0.106 12.77 4.00 ATOM 2680 HB1 LEU 273 −10.079 11.834 19.413 1.000.00 0.053 0.00 0.00 ATOM 2681 HB2 LEU 273 −11.690 12.188 20.151 1.000.00 0.053 0.00 0.00 ATOM 2682 CG LEU 273 −11.676 12.015 18.055 1.000.00 −0.053 9.40 4.00 ATOM 2683 HG LEU 273 −12.651 11.547 17.923 1.000.00 0.053 0.00 0.00 ATOM 2684 CD1 LEU 273 −11.786 13.541 18.057 1.000.00 −0.159 16.15 4.00 ATOM 2685 HD1 LEU 273 −12.165 13.879 17.092 1.000.00 0.053 0.00 0.00 ATOM 2686 HD1 LEU 273 −12.469 13.855 18.846 1.000.00 0.053 0.00 0.00 ATOM 2687 HD1 LEU 273 −10.802 13.976 18.233 1.000.00 0.053 0.00 0.00 ATOM 2688 CD2 LEU 273 −10.759 11.550 16.920 1.000.00 −0.159 16.15 4.00 ATOM 2689 HD2 LEU 273 −11.172 11.871 15.963 1.000.00 0.053 0.00 0.00 ATOM 2690 HD2 LEU 273 −9.768 11.984 17.051 1.000.00 0.053 0.00 0.00 ATOM 2691 HD2 LEU 273 −10.683 10.462 16.935 1.000.00 0.053 0.00 0.00 ATOM 2692 C LEU 273 −12.634 9.586 19.512 1.00 0.000.396 9.82 4.00 ATOM 2693 O LEU 273 −12.797 8.866 18.521 1.00 0.00−0.396 8.17 −17.40 ATOM 2694 N LEU 274 −13.616 9.893 20.351 1.00 0.00−0.650 9.00 −17.40 ATOM 2695 HN LEU 274 −13.411 10.445 21.195 1.00 0.000.440 0.00 0.00 ATOM 2696 CA LEU 274 −14.977 9.457 20.089 1.00 0.000.158 9.40 4.00 ATOM 2697 HA LEU 274 −14.959 8.553 19.479 1.00 0.000.053 0.00 0.00 ATOM 2698 CB LEU 274 −15.713 9.180 21.391 1.00 0.00−0.106 12.77 4.00 ATOM 2699 HB1 LEU 274 −16.749 8.938 21.155 1.00 0.000.053 0.00 0.00 ATOM 2700 HB2 LEU 274 −15.660 10.074 22.012 1.00 0.000.053 0.00 0.00 ATOM 2701 CG LEU 274 −15.136 8.019 22.196 1.00 0.00−0.053 9.40 4.00 ATOM 2702 HG LEU 274 −14.107 8.267 22.455 1.00 0.000.053 0.00 0.00 ATOM 2703 CD1 LEU 274 −15.991 7.845 23.456 1.00 0.00−0.159 16.15 4.00 ATOM 2704 HD1 LEU 274 −15.599 7.019 24.050 1.00 0.000.053 0.00 0.00 ATOM 2705 HD1 LEU 274 −15.962 8.761 24.044 1.00 0.000.053 0.00 0.00 ATOM 2706 HD1 LEU 274 −17.020 7.629 23.170 1.00 0.000.053 0.00 0.00 ATOM 2707 CD2 LEU 274 −15.108 6.750 21.375 1.00 0.00−0.159 16.15 4.00 ATOM 2708 HD2 LEU 274 −14.692 5.938 21.973 1.00 0.000.053 0.00 0.00 ATOM 2709 HD2 LEU 274 −16.121 6.492 21.069 1.00 0.000.053 0.00 0.00 ATOM 2710 HD2 LEU 274 −14.489 6.902 20.490 1.00 0.000.053 0.00 0.00 ATOM 2711 C LEU 274 −15.724 10.547 19.352 1.00 0.000.396 9.82 4.00 ATOM 2712 O LEU 274 −15.391 11.724 19.453 1.00 0.00−0.396 8.17 −17.40 ATOM 2713 N ALA 275 −16.741 10.137 18.610 1.00 0.00−0.650 9.00 −17.40 ATOM 2714 HN ALA 275 −16.950 9.130 18.554 1.00 0.000.440 0.00 0.00 ATOM 2715 CA ALA 275 −17.566 11.075 17.875 1.00 0.000.158 9.40 4.00 ATOM 2716 HA ALA 275 −16.899 11.565 17.165 1.00 0.000.053 0.00 0.00 ATOM 2717 CB ALA 275 −18.689 10.335 17.151 1.00 0.00−0.159 16.15 4.00 ATOM 2718 HB1 ALA 275 −19.301 11.050 16.602 1.00 0.000.053 0.00 0.00 ATOM 2719 HB2 ALA 275 −18.260 9.615 16.454 1.00 0.000.053 0.00 0.00 ATOM 2720 HB3 ALA 275 −19.307 9.810 17.879 1.00 0.000.053 0.00 0.00 ATOM 2721 C ALA 275 −18.131 12.033 18.913 1.00 0.000.396 9.82 4.00 ATOM 2722 O ALA 275 −18.343 13.190 18.611 1.00 0.00−0.396 8.17 −17.40 ATOM 2723 N GLU 276 −18.340 11.553 20.145 1.00 0.00−0.650 9.00 −17.40 ATOM 2724 HN GLU 276 −18.126 10.566 20.349 1.00 0.000.440 0.00 0.00 ATOM 2725 CA GLU 276 −18.868 12.413 21.207 1.00 0.000.158 9.40 4.00 ATOM 2726 HA GLU 276 −19.847 12.815 20.949 1.00 0.000.053 0.00 0.00 ATOM 2727 CB GLU 276 −19.062 11.630 22.515 1.00 0.00−0.106 12.77 4.00 ATOM 2728 HB1 GLU 276 −19.113 12.351 23.330 1.00 0.000.053 0.00 0.00 ATOM 2729 HB2 GLU 276 −18.207 10.963 22.633 1.00 0.000.053 0.00 0.00 ATOM 2730 CG GLU 276 −20.317 10.764 22.609 1.00 0.00−0.106 12.77 4.00 ATOM 2731 HG1 GLU 276 −21.203 11.224 22.173 1.00 0.000.053 0.00 0.00 ATOM 2732 HG2 GLU 276 −20.605 10.516 23.630 1.00 0.000.053 0.00 0.00 ATOM 2733 CD GLU 276 −20.191 9.418 21.903 1.00 0.000.399 9.82 4.00 ATOM 2734 OE1 GLU 276 −20.937 8.475 22.285 1.00 0.00−0.396 8.17 −18.95 ATOM 2735 OE2 GLU 276 −19.356 9.290 20.975 1.00 0.00−0.427 8.17 −18.95 ATOM 2736 HE2 GLU 276 −19.394 8.328 20.608 1.00 0.000.424 0.00 0.00 ATOM 2737 C GLU 276 −17.943 13.609 21.481 1.00 0.000.396 9.82 4.00 ATOM 2738 O GLU 276 −18.411 14.708 21.780 1.00 0.00−0.396 8.17 −17.40 ATOM 2739 N LEU 277 −16.631 13.399 21.397 1.00 0.00−0.650 9.00 −17.40 ATOM 2740 HN LEU 277 −16.277 12.459 21.164 1.00 0.000.440 0.00 0.00 ATOM 2741 CA LEU 277 −15.689 14.490 21.632 1.00 0.000.158 9.40 4.00 ATOM 2742 HA LEU 277 −15.941 15.040 22.538 1.00 0.000.053 0.00 0.00 ATOM 2743 CB LEU 277 −14.251 13.977 21.846 1.00 0.00−0.106 12.77 4.00 ATOM 2744 HB1 LEU 277 −13.901 13.357 21.020 1.00 0.000.053 0.00 0.00 ATOM 2745 HB2 LEU 277 −14.154 13.368 22.745 1.00 0.000.053 0.00 0.00 ATOM 2746 CG LEU 277 −13.231 15.122 21.988 1.00 0.00−0.053 9.40 4.00 ATOM 2747 HG LEU 277 −13.255 15.743 21.092 1.00 0.000.053 0.00 0.00 ATOM 2748 CD1 LEU 277 −13.589 15.979 23.219 1.00 0.00−0.159 16.15 4.00 ATOM 2749 HD1 LEU 277 −12.867 16.789 23.320 1.00 0.000.053 0.00 0.00 ATOM 2750 HD1 LEU 277 −14.588 16.396 23.093 1.00 0.000.053 0.00 0.00 ATOM 2751 HD1 LEU 277 −13.564 15.357 24.114 1.00 0.000.053 0.00 0.00 ATOM 2752 CD2 LEU 277 −11.807 14.564 22.116 1.00 0.00−0.159 16.15 4.00 ATOM 2753 HD2 LEU 277 −11.100 15.388 22.215 1.00 0.000.053 0.00 0.00 ATOM 2754 HD2 LEU 277 −11.744 13.924 22.996 1.00 0.000.053 0.00 0.00 ATOM 2755 HD2 LEU 277 −11.562 13.982 21.227 1.00 0.000.053 0.00 0.00 ATOM 2756 C LEU 277 −15.692 15.479 20.474 1.00 0.000.396 9.82 4.00 ATOM 2757 O LEU 277 −15.628 16.702 20.686 1.00 0.00−0.396 8.17 −17.40 ATOM 2758 N TRP 278 −15.738 14.964 19.251 1.00 0.00−0.650 9.00 −17.40 ATOM 2759 HN TRP 278 −15.755 13.942 19.123 1.00 0.000.440 0.00 0.00 ATOM 2760 CA TRP 278 −15.763 15.838 18.097 1.00 0.000.158 9.40 4.00 ATOM 2761 HA TRP 278 −14.854 16.439 18.074 1.00 0.000.053 0.00 0.00 ATOM 2762 CB TRP 278 −15.800 15.026 16.804 1.00 0.00−0.106 12.77 4.00 ATOM 2763 HB1 TRP 278 −16.703 14.422 16.717 1.00 0.000.053 0.00 0.00 ATOM 2764 HB2 TRP 278 −14.960 14.335 16.722 1.00 0.000.053 0.00 0.00 ATOM 2765 CG TRP 278 −15.753 15.892 15.584 1.00 0.000.000 7.26 0.60 ATOM 2766 CD2 TRP 278 −14.755 16.866 15.277 1.00 0.000.000 6.80 0.60 ATOM 2767 CE2 TRP 278 −15.145 17.502 14.076 1.00 0.00−0.050 6.80 0.60 ATOM 2768 CD1 TRP 278 −16.685 15.964 14.578 1.00 0.00−0.177 10.80 0.60 ATOM 2769 HD1 TRP 278 −17.578 15.343 14.508 1.00 0.000.127 0.00 0.00 ATOM 2770 NE1 TRP 278 −16.326 16.935 13.669 1.00 0.00−0.292 9.00 −17.40 ATOM 2771 HE1 TRP 278 −16.856 17.192 12.824 1.00 0.000.393 0.00 0.00 ATOM 2772 CE3 TRP 278 −13.566 17.267 15.906 1.00 0.00−0.127 10.80 0.60 ATOM 2773 HE3 TRP 278 −13.240 16.792 16.832 1.00 0.000.127 0.00 0.00 ATOM 2774 CZ2 TRP 278 −14.386 18.522 13.491 1.00 0.00−0.127 10.80 0.60 ATOM 2775 HZ2 TRP 278 −14.700 19.002 12.564 1.00 0.000.127 0.00 0.00 ATOM 2776 CZ3 TRP 278 −12.813 18.278 15.327 1.00 0.00−0.127 10.80 0.60 ATOM 2777 HZ3 TRP 278 −11.887 18.599 15.805 1.00 0.000.127 0.00 0.00 ATOM 2778 CH2 TRP 278 −13.225 18.894 14.134 1.00 0.00−0.127 10.80 0.60 ATOM 2779 HH2 TRP 278 −12.611 19.686 13.705 1.00 0.000.127 0.00 0.00 ATOM 2780 C TRP 278 −16.979 16.760 18.179 1.00 0.000.396 9.82 4.00 ATOM 2781 O TRP 278 −16.921 17.912 17.751 1.00 0.00−0.396 8.17 −17.40 ATOM 2782 N ALA 279 −18.086 16.252 18.725 1.00 0.00−0.650 9.00 −17.40 ATOM 2783 HN ALA 279 −18.086 15.272 19.042 1.00 0.000.440 0.00 0.00 ATOM 2784 CA ALA 279 −19.302 17.058 18.883 1.00 0.000.158 9.40 4.00 ATOM 2785 HA ALA 279 −19.623 17.435 17.912 1.00 0.000.053 0.00 0.00 ATOM 2786 CB ALA 279 −20.441 16.201 19.461 1.00 0.00−0.159 16.15 4.00 ATOM 2787 HB1 ALA 279 −21.336 16.812 19.572 1.00 0.000.053 0.00 0.00 ATOM 2788 HB2 ALA 279 −20.650 15.371 18.786 1.00 0.000.053 0.00 0.00 ATOM 2789 HB3 ALA 279 −20.144 15.810 20.434 1.00 0.000.053 0.00 0.00 ATOM 2790 C ALA 279 −19.023 18.243 19.816 1.00 0.000.396 9.82 4.00 ATOM 2791 O ALA 279 −19.557 19.342 19.631 1.00 0.00−0.396 8.17 −17.40 ATOM 2792 N GLU 280 −18.165 18.011 20.804 1.00 0.00−0.650 9.00 −17.40 ATOM 2793 HN GLU 280 −17.744 17.074 20.885 1.00 0.000.440 0.00 0.00 ATOM 2794 CA GLU 280 −17.797 19.026 21.773 1.00 0.000.158 9.40 4.00 ATOM 2795 HA GLU 280 −18.653 19.594 22.135 1.00 0.000.053 0.00 0.00 ATOM 2796 CB GLU 280 −17.154 18.339 22.983 1.00 0.00−0.106 12.77 4.00 ATOM 2797 HB1 GLU 280 −16.114 18.119 22.738 1.00 0.000.053 0.00 0.00 ATOM 2798 HB2 GLU 280 −17.704 17.420 23.185 1.00 0.000.053 0.00 0.00 ATOM 2799 CG GLU 280 −17.160 19.154 24.236 1.00 0.00−0.106 12.77 4.00 ATOM 2800 HG1 GLU 280 −18.163 19.361 24.607 1.00 0.000.053 0.00 0.00 ATOM 2801 HG2 GLU 280 −16.685 20.128 24.115 1.00 0.000.053 0.00 0.00 ATOM 2802 CD GLU 280 −16.428 18.483 25.389 1.00 0.000.399 9.82 4.00 ATOM 2803 OE1 GLU 280 −16.567 17.254 25.575 1.00 0.00−0.396 8.17 −18.95 ATOM 2804 OE2 GLU 280 −15.733 19.205 26.129 1.00 0.00−0.427 8.17 −18.95 ATOM 2805 HE2 GLU 280 −15.319 18.632 26.878 1.00 0.000.424 0.00 0.00 ATOM 2806 C GLU 280 −16.808 20.066 21.205 1.00 0.000.396 9.82 4.00 ATOM 2807 O GLU 280 −16.924 21.268 21.462 1.00 0.00−0.396 8.17 −17.40 ATOM 2808 N LEU 281 −15.648 19.596 20.418 1.00 0.00−0.650 9.00 −17.40 ATOM 2809 HN LEU 281 −15.847 18.594 20.176 1.00 0.000.440 0.00 0.00 ATOM 2810 CA LEU 281 −14.795 20.451 19.884 1.00 0.000.158 9.40 4.00 ATOM 2811 HA LEU 281 −14.547 21.183 20.652 1.00 0.000.053 0.00 0.00 ATOM 2812 CB LEU 281 −13.532 19.606 19.655 1.00 0.00−0.106 12.77 4.00 ATOM 2813 HB1 LEU 281 −12.729 20.274 19.341 1.00 0.000.053 0.00 0.00 ATOM 2814 HB2 LEU 281 −13.751 18.872 18.879 1.00 0.000.053 0.00 0.00 ATOM 2815 CG LEU 281 −13.029 18.831 20.893 1.00 0.00−0.053 9.40 4.00 ATOM 2816 HG LEU 281 −13.787 18.113 21.205 1.00 0.000.053 0.00 0.00 ATOM 2817 CD1 LEU 281 −11.737 18.087 20.539 1.00 0.00−0.159 16.15 4.00 ATOM 2818 HD1 LEU 281 −11.381 17.539 21.412 1.00 0.000.053 0.00 0.00 ATOM 2819 HD1 LEU 281 −11.931 17.386 19.726 1.00 0.000.053 0.00 0.00 ATOM 2820 HD1 LEU 281 −10.978 18.804 20.226 1.00 0.000.053 0.00 0.00 ATOM 2821 CD2 LEU 281 −12.803 19.793 22.071 1.00 0.00−0.159 16.15 4.00 ATOM 2822 HD2 LEU 281 −12.448 19.232 22.936 1.00 0.000.053 0.00 0.00 ATOM 2823 HD2 LEU 281 −12.059 20.539 21.793 1.00 0.000.053 0.00 0.00 ATOM 2824 HD2 LEU 281 −13.740 20.289 22.320 1.00 0.000.053 0.00 0.00 ATOM 2825 C LEU 281 −15.100 21.234 18.625 1.00 0.000.396 9.82 4.00 ATOM 2826 O LEU 281 −14.793 22.427 18.534 1.00 0.00−0.396 8.17 −17.40 ATOM 2827 N GLU 282 −15.707 20.573 17.651 1.00 0.00−0.650 9.00 −17.40 ATOM 2828 HN GLU 282 −15.985 19.591 17.793 1.00 0.000.440 0.00 0.00 ATOM 2829 CA GLU 282 −15.983 21.230 16.374 1.00 0.000.158 9.40 4.00 ATOM 2830 HA GLU 282 −15.037 21.327 15.841 1.00 0.000.053 0.00 0.00 ATOM 2831 CB GLU 282 −16.847 20.326 15.480 1.00 0.00−0.106 12.77 4.00 ATOM 2832 HB1 GLU 282 −17.813 20.078 15.918 1.00 0.000.053 0.00 0.00 ATOM 2833 HB2 GLU 282 −16.381 19.366 15.254 1.00 0.000.053 0.00 0.00 ATOM 2834 CG GLU 282 −17.172 20.949 14.111 1.00 0.00−0.106 12.77 4.00 ATOM 2835 HG1 GLU 282 −16.287 21.337 13.606 1.00 0.000.053 0.00 0.00 ATOM 2836 HG2 GLU 282 −17.869 21.783 14.185 1.00 0.000.053 0.00 0.00 ATOM 2837 CD GLU 282 −17.802 19.956 13.153 1.00 0.000.399 9.82 4.00 ATOM 2838 OE1 GLU 282 −17.146 19.593 12.148 1.00 0.00−0.396 8.17 −18.95 ATOM 2839 OE2 GLU 282 −18.945 19.518 13.403 1.00 0.00−0.427 8.17 −18.95 ATOM 2840 HE2 GLU 282 −19.223 18.847 12.672 1.00 0.000.424 0.00 0.00 ATOM 2841 C GLU 282 −16.599 22.626 16.435 1.00 0.000.396 9.82 4.00 ATOM 2842 O GLU 282 −16.173 23.517 15.706 1.00 0.00−0.396 8.17 −17.40 ATOM 2843 N PRO 283 −17.591 22.845 17.312 1.00 0.00−0.422 9.00 −17.40 ATOM 2844 CD PRO 283 −18.223 21.902 18.254 1.00 0.000.105 12.77 4.00 ATOM 2845 HD1 PRO 283 −17.657 21.832 19.183 1.00 0.000.053 0.00 0.00 ATOM 2846 HD2 PRO 283 −18.283 20.900 17.829 1.00 0.000.053 0.00 0.00 ATOM 2847 CA PRO 283 −18.213 24.169 17.393 1.00 0.000.158 9.40 4.00 ATOM 2848 HA PRO 283 −18.650 24.402 16.422 1.00 0.000.053 0.00 0.00 ATOM 2849 CB PRO 283 −19.286 23.995 18.478 1.00 0.00−0.106 12.77 4.00 ATOM 2850 HB1 PRO 283 −20.173 24.583 18.245 1.00 0.000.053 0.00 0.00 ATOM 2851 HB2 PRO 283 −18.912 24.318 19.449 1.00 0.000.053 0.00 0.00 ATOM 2852 CG PRO 283 −19.582 22.513 18.462 1.00 0.00−0.106 12.77 4.00 ATOM 2853 HG1 PRO 283 −20.271 22.258 17.657 1.00 0.000.053 0.00 0.00 ATOM 2854 HG2 PRO 283 −20.034 22.192 19.400 1.00 0.000.053 0.00 0.00 ATOM 2855 C PRO 283 −17.242 25.292 17.748 1.00 0.000.396 9.82 4.00 ATOM 2856 O PRO 283 −17.450 26.445 17.368 1.00 0.00−0.396 8.17 −17.40 ATOM 2857 N LYS 284S −16.192 24.960 18.490 1.00 0.00−0.650 9.00 −17.40 ATOM 2858 HN LYS 284S −16.050 23.977 18.763 1.00 0.000.440 0.00 0.00 ATOM 2859 CA LYS 284S −15.242 25.971 18.920 1.00 0.000.158 9.40 4.00 ATOM 2860 HA LYS 284S −15.530 26.976 18.612 1.00 0.000.053 0.00 0.00 ATOM 2861 CB LYS 284S −15.192 26.017 20.461 1.00 0.00−0.106 12.77 4.00 ATOM 2862 HB1 LYS 284S −16.116 26.470 20.819 1.00 0.000.053 0.00 0.00 ATOM 2863 HB2 LYS 284S −14.330 26.615 20.757 1.00 0.000.053 0.00 0.00 ATOM 2864 CG LYS 284S −15.057 24.648 21.131 1.00 0.00−0.106 12.77 4.00 ATOM 2865 HG1 LYS 284S −14.229 24.067 20.724 1.00 0.000.053 0.00 0.00 ATOM 2866 HG2 LYS 284S −15.951 24.037 21.009 1.00 0.000.053 0.00 0.00 ATOM 2867 CD LYS 284S −14.807 24.760 22.652 1.00 0.00−0.106 12.77 4.00 ATOM 2868 HD1 LYS 284S −15.610 25.308 23.144 1.00 0.000.053 0.00 0.00 ATOM 2869 HD2 LYS 284S −13.873 25.282 22.860 1.00 0.000.053 0.00 0.00 ATOM 2870 CE LYS 284S −14.721 23.370 23.305 1.00 0.000.099 12.77 4.00 ATOM 2871 HE1 LYS 284S −14.056 22.707 22.750 1.00 0.000.053 0.00 0.00 ATOM 2872 HE2 LYS 284S −15.697 22.887 23.349 1.00 0.000.053 0.00 0.00 ATOM 2873 NZ LYS 284S −14.204 23.452 24.696 1.00 0.00−0.045 13.25 −39.20 ATOM 2874 HZ1 LYS 284S −14.159 22.506 25.102 1.000.00 0.280 0.00 0.00 ATOM 2875 HZ2 LYS 284S −13.261 23.866 24.688 1.000.00 0.280 0.00 0.00 ATOM 2876 HZ3 LYS 284S −14.832 24.039 25.262 1.000.00 0.280 0.00 0.00 ATOM 2877 C LYS 284S −13.851 25.742 18.360 1.000.00 0.396 9.82 4.00 ATOM 2878 O LYS 284S −12.887 26.309 18.880 1.000.00 −0.396 8.17 −17.40 ATOM 2879 N TRP 285 −13.740 24.920 17.312 1.000.00 −0.650 9.00 −17.40 ATOM 2880 HN TRP 285 −14.587 24.482 16.922 1.000.00 0.440 0.00 0.00 ATOM 2881 CA TRP 285 −12.440 24.628 16.707 1.000.00 0.158 9.40 4.00 ATOM 2882 HA TRP 285 −11.825 24.024 17.374 1.000.00 0.053 0.00 0.00 ATOM 2883 CB TRP 285 −12.623 23.786 15.433 1.000.00 −0.106 12.77 4.00 ATOM 2884 HB1 TRP 285 −12.964 24.442 14.632 1.000.00 0.053 0.00 0.00 ATOM 2885 HB2 TRP 285 −13.364 23.012 15.635 1.000.00 0.053 0.00 0.00 ATOM 2886 CG TRP 285 −11.363 23.106 14.966 1.000.00 0.000 7.26 0.60 ATOM 2887 CD2 TRP 285 −10.711 21.989 15.585 1.000.00 0.000 6.80 0.60 ATOM 2888 CE2 TRP 285 −9.589 21.667 14.791 1.000.00 −0.050 6.80 7.60 ATOM 2889 CD1 TRP 285 −10.621 23.414 13.847 1.000.00 −0.177 10.80 0.60 ATOM 2890 HD1 TRP 285 −10.843 24.223 13.151 1.000.00 0.127 0.00 0.00 ATOM 2891 NE1 TRP 285 −9.559 22.549 13.739 1.000.00 −0.292 9.00 −17.40 ATOM 2892 HE1 TRP 285 −8.853 22.560 12.989 1.000.00 0.393 0.00 0.00 ATOM 2893 CE3 TRP 285 −10.968 21.225 16.739 1.000.00 −0.127 10.80 0.60 ATOM 2894 HE3 TRP 285 −11.826 21.448 17.372 1.000.00 0.127 0.00 0.00 ATOM 2895 CZ2 TRP 285 −8.720 20.614 15.110 1.000.00 −0.127 10.80 0.60 ATOM 2896 HZ2 TRP 285 −7.858 20.383 14.483 1.000.00 0.127 0.00 0.00 ATOM 2897 CZ3 TRP 285 −10.100 20.171 17.059 1.000.00 −0.127 10.80 0.60 ATOM 2898 HZ3 TRP 285 −10.287 19.571 17.949 1.000.00 0.127 0.00 0.00 ATOM 2899 CH2 TRP 285 −8.994 19.879 16.247 1.000.00 −0.127 10.80 0.60 ATOM 2900 HH2 TRP 285 −8.336 19.053 16.519 1.000.00 0.127 0.00 0.00 ATOM 2901 C TRP 285 −11.667 25.931 16.398 1.00 0.000.396 9.82 4.00 ATOM 2902 O TRP 285 −12.179 26.840 15.748 1.00 0.00−0.396 8.17 −17.40 ATOM 2903 N PRO 286 −10.406 26.015 16.851 1.00 0.00−0.422 9.00 −17.40 ATOM 2904 CD PRO 286 −9.649 24.891 17.443 1.00 0.000.105 12.77 4.00 ATOM 2905 HD1 PRO 286 −9.757 23.985 16.845 1.00 0.000.053 0.00 0.00 ATOM 2906 HD2 PRO 286 −9.999 24.667 18.450 1.00 0.000.053 0.00 0.00 ATOM 2907 CA PRO 286 −9.539 27.184 16.662 1.00 0.000.158 9.40 4.00 ATOM 2908 HA PRO 286 −10.106 28.070 16.944 1.00 0.000.053 0.00 0.00 ATOM 2909 CB PRO 286 −6.403 26.911 17.633 1.00 0.00−0.106 12.77 4.00 ATOM 2910 HB1 PRO 286 −8.677 27.170 18.655 1.00 0.000.053 0.00 0.00 ATOM 2911 HB2 PRO 286 −7.512 27.487 17.381 1.00 0.000.053 0.00 0.00 ATOM 2912 CG PRO 286 −8.207 25.412 17.439 1.00 0.00−0.106 12.77 4.00 ATOM 2913 HG1 PRO 286 −7.611 24.982 18.245 1.00 0.000.053 0.00 0.00 ATOM 2914 HG2 PRO 286 −7.694 25.197 16.501 1.00 0.000.053 0.00 0.00 ATOM 2915 C PRO 286 −9.026 27.413 15.241 1.00 0.00 0.3969.82 4.00 ATOM 2916 O PRO 286 −9.091 26.521 14.397 1.00 0.00 −0.396 8.17−17.40 ATOM 2917 N LYS 287S −8.496 28.612 14.997 1.00 0.00 −0.650 9.00−17.40 ATOM 2918 HN LYS 287S −8.474 29.314 15.750 1.00 0.00 0.440 0.000.00 ATOM 2919 CA LYS 287S −7.942 28.956 13.681 1.00 0.00 0.158 9.404.00 ATOM 2920 HA LYS 287S −8.551 28.550 12.873 1.00 0.00 0.053 0.000.00 ATOM 2921 CB LYS 287S −7.874 30.472 13.485 1.00 0.00 −0.106 12.774.00 ATOM 2922 HB1 LYS 287S −7.557 30.665 12.460 1.00 0.00 0.053 0.000.00 ATOM 2923 HB2 LYS 287S −7.151 30.871 14.196 1.00 0.00 0.053 0.000.00 ATOM 2924 CG LYS 287S −9.164 31.211 13.699 1.00 0.00 −0.106 12.774.00 ATOM 2925 HG1 LYS 287S −9.025 32.279 13.536 1.00 0.00 0.053 0.000.00 ATOM 2926 HG2 LYS 287S −9.526 31.063 14.716 1.00 0.00 0.053 0.000.00 ATOM 2927 CD LYS 287S −10.225 30.718 12.740 1.00 0.00 −0.106 12.774.00 ATOM 2928 HD1 LYS 287S −10.404 29.650 12.869 1.00 0.00 0.053 0.000.00 ATOM 2929 HD2 LYS 287S −9.924 30.883 11.705 1.00 0.00 0.053 0.000.00 ATOM 2930 CE LYS 287S −11.542 31.442 12.964 1.00 0.00 0.099 12.774.00 ATOM 2931 HE1 LYS 287S −11.408 32.515 12.833 1.00 0.00 0.053 0.000.00 ATOM 2932 HE2 LYS 287S −11.907 31.255 13.974 1.00 0.00 0.053 0.000.00 ATOM 2933 NZ LYS 287S −12.561 30.966 11.993 1.00 0.00 −0.045 13.25−39.20 ATOM 2934 HZ1 LYS 287S −13.448 31.463 12.154 1.00 0.00 0.280 0.000.00 ATOM 2935 HZ2 LYS 287S −12.234 31.150 11.033 1.00 0.00 0.280 0.000.00 ATOM 2936 HZ3 LYS 287S −12.707 29.954 12.117 1.00 0.00 0.280 0.000.00 ATOM 2937 C LYS 287S −6.524 28.402 13.508 1.00 0.00 0.396 9.82 4.00ATOM 2938 O LYS 287S 6.046 28.287 12.366 1.00 0.00 −0.396 8.17 −17.40ATOM 2939 N ALA 288 −5.852 28.066 14.617 1.00 0.00 −0.650 9.00 −17.40ATOM 2940 HN ALA 288 −6.304 28.170 15.536 1.00 0.00 0.440 0.00 0.00 ATOM2941 CA ALA 288 −4.468 27.546 14.539 1.00 0.00 0.158 9.40 4.00 ATOM 2942HA ALA 288 −4.330 26.784 13.771 1.00 0.00 0.053 0.00 0.00 ATOM 2943 CBALA 288 −3.500 28.686 14.162 1.00 0.00 −0.159 16.15 4.00 ATOM 2944 HB1ALA 288 −2.483 28.296 14.106 1.00 0.00 0.053 0.00 0.00 ATOM 2945 HB2 ALA288 −3.783 29.099 13.194 1.00 0.00 0.053 0.00 0.00 ATOM 2946 HB3 ALA 288−3.547 29.469 14.918 1.00 0.00 0.053 0.00 0.00 ATOM 2947 C ALA 288−3.986 26.896 15.831 1.00 0.00 0.396 9.82 4.00 ATOM 2948 O ALA 288−4.549 27.138 16.908 1.00 0.00 −0.396 8.17 −17.40 ATOM 2949 N PHE 289−2.902 26.123 15.720 1.00 0.00 −0.650 9.00 −17.40 ATOM 2950 HN PHE 289−2.470 26.018 14.790 1.00 0.00 0.440 0.00 0.00 ATOM 2951 CA PHE 289−2.294 25.416 16.852 1.00 0.00 0.158 9.40 4.00 ATOM 2952 HA PHE 289−1.516 24.738 16.499 1.00 0.00 0.053 0.00 0.00 ATOM 2953 CB PHE 289−1.628 26.420 17.793 1.00 0.00 −0.106 12.77 4.00 ATOM 2954 HB1 PHE 289−0.983 25.949 18.535 1.00 0.00 0.053 0.00 0.00 ATOM 2955 HB2 PHE 289−2.343 27.014 18.361 1.00 0.00 0.053 0.00 0.00 ATOM 2956 CG PHE 289−0.758 27.413 17.077 1.00 0.00 0.000 7.26 0.60 ATOM 2957 CD1 PHE 289−1.173 28.730 16.908 1.00 0.00 −0.127 10.80 0.60 ATOM 2958 HD1 PHE 289−2.128 29.049 17.323 1.00 0.00 0.127 0.00 0.00 ATOM 2959 CD2 PHE 289−0.469 27.016 16.541 1.00 0.00 −0.127 10.80 0.60 ATOM 2960 HD2 PHE 2890.806 25.987 16.668 1.00 0.00 0.127 0.00 0.00 ATOM 2961 CE1 PHE 289−0.381 29.652 16.212 1.00 0.00 −0.127 10.80 0.60 ATOM 2962 HE1 PHE 289−0.716 30.681 16.087 1.00 0.00 0.127 0.00 0.00 ATOM 2963 CE2 PHE 2891.261 27.918 15.849 1.00 0.00 −0.127 10.80 0.60 ATOM 2964 HE2 PHE 2892.216 27.596 15.433 1.00 0.00 0.127 0.00 0.00 ATOM 2965 CZ PHE 289 0.83529.243 15.683 1.00 0.00 −0.127 10.80 0.60 ATOM 2966 HZ PHE 289 1.45829.952 15.138 1.00 0.00 0.127 0.00 0.00 ATOM 2967 C PHE 289 −3.34424.609 17.592 1.00 0.00 0.396 9.82 4.00 ATOM 2968 O PHE 289 −3.55924.779 18.808 1.00 0.00 −0.396 8.17 −17.40 ATOM 2969 N TRP 290 −3.97823.703 16.855 1.00 0.00 −0.650 9.00 −17.40 ATOM 2970 HN TRP 290 −3.69723.566 15.873 1.00 0.00 0.440 0.00 0.00 ATOM 2971 CA TRP 290 −5.05522.903 17.402 1.00 0.00 0.158 9.40 4.00 ATOM 2972 HA TRP 290 −5.83823.578 17.746 1.00 0.00 0.053 0.00 0.00 ATOM 2973 CB TRP 290 −5.72222.072 16.295 1.00 0.00 −0.106 12.77 4.00 ATOM 2974 HB1 TRP 290 −5.90822.723 15.441 1.00 0.00 0.053 0.00 0.00 ATOM 2975 HB2 TRP 290 −6.65921.672 16.682 1.00 0.00 0.053 0.00 0.00 ATOM 2976 CG TRP 290 −4.90920.939 15.827 1.00 0.00 0.000 7.26 0.60 ATOM 2977 CD2 TRP 290 −4.82119.657 16.445 1.00 0.00 0.000 6.80 0.60 ATOM 2978 CE2 TSP 290 −3.80018.942 15.783 1.00 0.00 −0.050 6.80 0.60 ATOM 2979 CD1 TRP 290 −3.97920.950 14.829 1.00 0.00 −0.177 10.80 0.60 ATOM 2980 HD1 TRP 290 −3.79721.787 14.155 1.00 0.00 0.127 0.00 0.00 ATOM 2981 NE1 TRP 290 −3.30319.751 14.796 1.00 0.00 −0.292 9.00 −17.40 ATOM 2982 HE1 TRP 290 −2.54919.503 14.139 1.00 0.00 0.393 0.00 0.00 ATOM 2983 CE3 TRP 290 −5.50019.044 17.509 1.00 0.00 −0.127 10.80 0.60 ATOM 2984 HE3 TRP 290 −6.29719.567 18.035 1.00 0.00 0.127 0.00 0.00 ATOM 2985 CZ2 TRP 290 −3.43317.639 16.154 1.00 0.00 −0.127 10.80 0.60 ATOM 2986 HZ2 TRP 290 −2.64217.102 15.628 1.00 0.00 0.127 0.00 0.00 ATOM 2987 CZ3 TRP 290 −5.13317.753 17.878 1.00 0.00 −0.127 10.80 0.60 ATOM 2988 HZ3 TRP 290 −5.64817.263 18.704 1.00 0.00 0.127 0.00 0.00 ATOM 2989 CH2 TRP 290 −4.10417.068 17.199 1.00 0.00 −0.127 10.80 0.60 ATOM 2990 HH2 TRP 290 −3.83716.059 17.515 1.00 0.00 0.127 0.00 0.00 ATOM 2991 C TRP 290 −4.66422.017 18.582 1.00 0.00 0.396 9.82 4.00 ATOM 2992 O TRP 290 −5.43621.909 19.538 1.00 0.00 −0.396 8.17 −17.40 ATOM 2993 N ASP 291P −3.47321.414 18.547 1.00 0.00 −0.650 9.00 −17.40 ATOM 2994 HN ASP 291P −2.84821.560 17.740 1.00 0.00 0.440 0.00 0.00 ATOM 2995 CA ASP 291P −3.04920.547 19.646 1.00 0.00 0.158 9.40 4.00 ATOM 2996 HA ASP 291P −3.82919.805 19.817 1.00 0.00 0.053 0.00 0.00 ATOM 2997 CB ASP 291P −1.82219.690 19.241 1.00 0.00 −0.336 12.77 4.00 ATOM 2998 HB1 ASP 291P −2.05018.944 18.479 1.00 0.00 0.053 0.00 0.00 ATOM 2999 HB2 ASP 291P −1.39219.132 20.073 1.00 0.00 0.053 0.00 0.00 ATOM 3000 CG ASP 291P −0.68120.510 18.673 1.00 0.00 0.297 9.82 4.00 ATOM 3001 OD1 ASP 291P 0.45620.000 18.639 1.00 0.00 −0.534 8.17 −18.95 ATOM 3002 OD2 ASP 291P −0.90821.653 18.247 1.00 0.00 −0.534 8.17 −18.95 ATOM 3003 C ASP 291P −2.80521.285 20.974 1.00 0.00 0.396 9.82 4.00 ATOM 3004 O ASP 291P −3.19220.781 22.028 1.00 0.00 −0.396 8.17 −17.40 ATOM 3005 N ASP 292P −2.18022.461 20.937 1.00 0.00 −0.650 9.00 −17.40 ATOM 3006 HN ASP 292P −1.85222.833 20.034 1.00 0.00 0.440 0.00 0.00 ATOM 3007 CA ASP 292P −1.95123.235 22.167 1.00 0.00 0.158 9.40 4.00 ATOM 3008 HA ASP 292P −1.50522.602 22.935 1.00 0.00 0.053 0.00 0.00 ATOM 3009 CB ASP 292P −0.96024.384 21.932 1.00 0.00 −0.336 12.77 4.00 ATOM 3010 HB1 ASP 292P −1.06925.178 22.670 1.00 0.00 0.053 0.00 0.00 ATOM 3011 HB2 ASP 292P −1.09124.846 20.953 1.00 0.00 0.053 0.00 0.00 ATOM 3012 CG ASP 292P 0.48523.918 22.004 1.00 0.00 0.297 9.82 4.00 ATOM 3013 OD1 ASP 292P 0.71522.720 22.323 1.00 0.00 −0.534 8.17 −18.95 ATOM 3014 OD2 ASP 292P 1.39224.733 21.758 1.00 0.00 −0.534 8.17 −18.95 ATOM 3015 C ASP 292P −3.26523.788 22.696 1.00 0.00 0.396 9.82 4.00 ATOM 3016 O ASP 292P −3.42024.012 23.913 1.00 0.00 −0.396 8.17 −17.40 ATOM 3017 N TRP 293 −4.20724.001 21.777 1.00 0.00 −0.650 9.00 −17.40 ATOM 3018 HN TRP 293 −3.98723.808 20.789 1.00 0.00 0.440 0.00 0.00 ATOM 3019 CA TRP 293 −5.55124.501 22.120 1.00 0.00 0.158 9.40 4.00 ATOM 3020 HA TRP 293 −5.45725.391 22.742 1.00 0.00 0.053 0.00 0.00 ATOM 3021 CB TRP 293 −6.29624.863 20.834 1.00 0.00 −0.106 12.77 4.00 ATOM 3022 HB1 TRP 293 −6.24124.005 20.163 1.00 0.00 0.053 0.00 0.00 ATOM 3023 HB2 TRP 293 −5.80525.733 20.397 1.00 0.00 0.053 0.00 0.00 ATOM 3024 CG TRP 293 −7.73725.206 20.986 1.00 0.00 0.000 7.26 0.60 ATOM 3025 CD2 TRP 293 −8.85424.339 20.738 1.00 0.00 0.000 6.80 0.60 ATOM 3026 CE2 TRP 293 −10.02825.094 20.971 1.00 0.00 −0.050 6.80 0.60 ATOM 3027 CD1 TRP 293 −8.26326.413 21.353 1.00 0.00 −0.177 10.80 0.60 ATOM 3028 HD1 TRP 293 −7.67727.294 21.615 1.00 0.00 0.127 0.00 0.00 ATOM 3029 NE1 TRP 293 −9.63926.356 21.344 1.00 0.00 −0.292 9.00 −17.40 ATOM 3030 HE1 TRP 293 −10.27227.133 21.579 1.00 0.00 0.393 0.00 0.00 ATOM 3031 CE3 TRP 293 −8.97422.995 20.345 1.00 0.00 −0.127 10.80 0.60 ATOM 3032 HE3 TRP 293 −8.08622.390 20.161 1.00 0.00 0.127 0.00 0.00 ATOM 3033 CZ2 TRP 293 −11.30824.554 20.820 1.00 0.00 −0.127 10.80 0.60 ATOM 3034 HZ2 TRP 293 −12.19925.153 21.003 1.00 0.00 0.127 0.00 0.00 ATOM 3035 CZ3 TRP 293 −10.24522.449 20.194 1.00 0.00 −0.127 10.80 0.60 ATOM 3036 HZ3 TRP 293 −10.35321.407 19.890 1.00 0.00 0.127 0.00 0.00 ATOM 3037 CH2 TRP 293 −11.40023.235 20.431 1.00 0.00 −0.127 10.80 0.60 ATOM 3038 HH2 TRP 293 −12.38422.785 20.302 1.00 0.00 0.127 0.00 0.00 ATOM 3039 C TRP 293 −6.31823.415 22.888 1.00 0.00 0.396 9.82 4.00 ATOM 3040 O TRP 293 −7.05823.699 23.840 1.00 0.00 −0.396 8.17 −17.40 ATOM 3041 N MET 294 −6.15522.166 22.478 1.00 0.00 −0.650 9.00 −17.40 ATOM 3042 HN MET 294 −5.55921.956 21.664 1.00 0.00 0.440 0.00 0.00 ATOM 3043 CA MET 294 −6.83521.087 23.200 1.00 0.00 0.158 9.40 4.00 ATOM 3044 HA MET 294 −7.88821.330 23.340 1.00 0.00 0.053 0.00 0.00 ATOM 3045 CB MET 294 −6.77719.782 22.399 1.00 0.00 −0.106 12.77 4.00 ATOM 3046 HB1 MET 294 −6.80218.947 23.100 1.00 0.00 0.053 0.00 0.00 ATOM 3047 HB2 MET 294 −5.85019.772 21.825 1.00 0.00 0.053 0.00 0.00 ATOM 3048 CG MET 294 −7.94119.600 21.412 1.00 0.00 −0.041 12.77 4.00 ATOM 3049 HG1 MET 294 −8.01820.448 20.732 1.00 0.00 0.053 0.00 0.00 ATOM 3050 HG2 MET 294 −8.89219.508 21.936 1.00 0.00 0.053 0.00 0.00 ATOM 3051 SD MET 294 −7.72518.134 20.424 1.00 0.00 −0.130 16.39 −6.40 ATOM 3052 CE MET 294 −8.13016.824 21.657 1.00 0.00 −0.094 16.15 4.00 ATOM 3053 HE1 MET 294 −8.04015.843 21.189 1.00 0.00 0.053 0.00 0.00 ATOM 3054 HE2 MET 294 −7.43916.889 22.497 1.00 0.00 0.053 0.00 0.00 ATOM 3055 HE3 MET 294 −9.15016.963 22.014 1.00 0.00 0.053 0.00 0.00 ATOM 3056 C MET 294 −6.19520.881 24.574 1.00 0.00 0.396 9.82 4.00 ATOM 3057 O MET 294 −6.82520.326 25.480 1.00 0.00 −0.396 8.17 −17.40 ATOM 3058 N ARG 295G −4.95021.329 24.733 1.00 0.00 −0.650 9.00 −17.40 ATOM 3059 HN ARG 295G −4.47021.789 23.946 1.00 0.00 0.440 0.00 0.00 ATOM 3060 CA ARG 295G −4.26321.176 26.002 1.00 0.00 0.158 9.40 4.00 ATOM 3061 HA ARG 295G −4.38820.185 26.439 1.00 0.00 0.053 0.00 0.00 ATOM 3062 CB ARG 295G −2.74421.266 25.810 1.00 0.00 −0.106 12.77 4.00 ATOM 3063 HB1 ARG 295G −2.22121.504 26.736 1.00 0.00 0.053 0.00 0.00 ATOM 3064 HB2 ARG 295G −2.46022.034 25.090 1.00 0.00 0.053 0.00 0.00 ATOM 3065 CG ARG 295G −2.14019.952 25.299 1.00 0.00 −0.106 12.77 4.00 ATOM 3066 HG1 ARG 295G −2.80019.401 24.628 1.00 0.00 0.053 0.00 0.00 ATOM 3067 HG2 ARG 295G −1.89119.249 26.094 1.00 0.00 0.053 0.00 0.00 ATOM 3068 CD ARG 295G −0.83820.143 24.512 1.00 0.00 0.374 12.77 4.00 ATOM 3069 HD1 ARG 295G −0.03420.468 25.172 1.00 0.00 0.053 0.00 0.00 ATOM 3070 HD2 ARG 295G −0.96720.894 23.733 1.00 0.00 0.053 0.00 0.00 ATOM 3071 NE ARG 295G −0.43018.885 23.875 1.00 0.00 −0.819 9.00 −24.67 ATOM 3072 HE ARG 295G −0.79318.003 24.265 1.00 0.00 0.407 0.00 0.00 ATOM 3073 CZ ARG 295G 0.38018.816 22.825 1.00 0.00 0.796 6.95 4.00 ATOM 3074 NH1 ARG 295G 0.87519.927 22.284 1.00 0.00 −0.746 9.00 −24.67 ATOM 3075 HH1 ARG 295G 1.50219.867 21.469 1.00 0.00 0.407 0.00 0.00 ATOM 3076 HH1 ARG 295G 0.63020.845 22.679 1.00 0.00 0.407 0.00 0.00 ATOM 3077 NH2 ARG 295G 0.69717.639 22.307 1.00 0.00 −0.746 9.00 −24.67 ATOM 3078 HH2 ARG 295G 1.32517.587 21.492 1.00 0.00 0.407 0.00 0.00 ATOM 3079 HH2 ARG 295G 0.31516.775 22.718 1.00 0.00 0.407 0.00 0.00 ATOM 3080 C ARG 295G −4.74622.160 27.067 1.00 0.00 0.396 9.82 4.00 ATOM 3081 O ARG 295G −4.47021.983 28.255 1.00 0.00 −0.396 8.17 −17.40 ATOM 3082 N ARG 296G −5.48523.178 26.646 1.00 0.00 −0.650 9.00 −17.40 ATOM 3083 HN ARG 296G −5.68223.276 25.639 1.00 0.00 0.440 0.00 0.00 ATOM 3084 CA ARG 296G −6.02624.164 27.582 1.00 0.00 0.158 9.40 4.00 ATOM 3085 HA ARG 296G −5.25124.530 28.255 1.00 0.00 0.053 0.00 0.00 ATOM 3086 CB ARG 296G −6.59625.359 26.826 1.00 0.00 −0.106 12.77 4.00 ATOM 3087 HB1 ARG 296G −7.00826.122 27.485 1.00 0.00 0.053 0.00 0.00 ATOM 3088 HB2 ARG 296G −7.40425.087 26.146 1.00 0.00 0.053 0.00 0.00 ATOM 3089 CG ARG 296G −5.57526.059 25.983 1.00 0.00 −0.106 12.77 4.00 ATOM 3090 HG1 ARG 296G −5.18625.362 25.240 1.00 0.00 0.053 0.00 0.00 ATOM 3091 HG2 ARG 296G −4.76326.408 26.621 1.00 0.00 0.053 0.00 0.00 ATOM 3092 CD ARG 296G −6.21927.222 25.299 1.00 0.00 0.374 12.77 4.00 ATOM 3093 HD1 ARG 296G −6.63827.931 26.012 1.00 0.00 0.053 0.00 0.00 ATOM 3094 HD2 ARG 296G −7.03326.909 24.645 1.00 0.00 0.053 0.00 0.00 ATOM 3095 NE ARG 296G −5.27627.956 24.477 1.00 0.00 −0.819 9.00 −24.67 ATOM 3096 HE ARG 296G −4.28427.676 24.497 1.00 0.00 0.407 0.00 0.00 ATOM 3097 CZ ARG 296G −5.63228.974 23.698 1.00 0.00 0.796 6.95 4.00 ATOM 3098 NH1 ARG 296G −6.91129.356 23.646 1.00 0.00 −0.746 9.00 −24.67 ATOM 3099 HH1 ARG 296G −7.18930.143 23.043 1.00 0.00 0.407 0.00 0.00 ATOM 3100 HH1 ARG 296G −7.61928.862 24.208 1.00 0.00 0.407 0.00 0.00 ATOM 3101 NH2 ARG 296G −4.71529.618 22.987 1.00 0.00 −0.746 9.00 −24.67 ATOM 3102 HH2 ARG 296G −4.99030.406 22.384 1.00 0.00 0.407 0.00 0.00 ATOM 3103 HH2 ARG 296G −3.72729.329 23.038 1.00 0.00 0.407 0.00 0.00 ATOM 3104 C ARG 296G −7.14123.557 28.436 1.00 0.00 0.396 9.82 4.00 ATOM 3105 O ARG 296G −7.88022.667 27.986 1.00 0.00 −0.396 8.17 −17.40 ATOM 3106 N PRO 297 −7.30524.059 29.670 1.00 0.00 −0.422 9.00 −17.40 ATOM 3107 CD PRO 297 −6.48525.036 30.414 1.00 0.00 0.105 12.77 4.00 ATOM 3108 HD1 PRO 297 −6.25425.906 29.800 1.00 0.00 0.053 0.00 0.00 ATOM 3109 HD2 PRO 297 −5.53924.596 30.732 1.00 0.00 0.053 0.00 0.00 ATOM 3110 CA PRO 297 −8.36723.477 30.501 1.00 0.00 0.158 9.40 4.00 ATOM 3111 HA PRO 297 −8.20322.400 30.554 1.00 0.00 0.053 0.00 0.00 ATOM 3112 CB PRO 297 −8.10724.085 31.892 1.00 0.00 −0.106 12.77 4.00 ATOM 3113 HB1 PRO 297 −7.49523.339 32.401 1.00 0.00 0.053 0.00 0.00 ATOM 3114 HB2 PRO 297 −9.10124.213 32.319 1.00 0.00 0.053 0.00 0.00 ATOM 3115 CG PRO 297 −7.38225.391 31.601 1.00 0.00 −0.106 12.77 4.00 ATOM 3116 HG1 PRO 297 −6.80225.717 32.464 1.00 0.00 0.053 0.00 0.00 ATOM 3117 HG2 PRO 297 −8.08726.184 31.353 1.00 0.00 0.053 0.00 0.00 ATOM 3118 C PRO 297 −9.79223.699 29.982 1.00 0.00 0.396 9.82 4.00 ATOM 3119 O PRO 297 −10.68122.870 30.227 1.00 0.00 −0.396 8.17 −17.40 ATOM 3120 N GLU 298 −10.01324.790 29.252 1.00 0.00 −0.650 9.00 −17.40 ATOM 3121 HN GLU 298 −9.24025.444 29.062 1.00 0.00 0.440 0.00 0.00 ATOM 3122 CA GLU 298 −11.34125.064 28.720 1.00 0.00 0.158 9.40 4.00 ATOM 3123 HA GLU 298 −12.06025.131 29.536 1.00 0.00 0.053 0.00 0.00 ATOM 3124 CB GLU 298 −11.37126.396 27.951 1.00 0.00 −0.106 12.77 4.00 ATOM 3125 HB1 GLU 298 −12.35426.494 27.491 1.00 0.00 0.053 0.00 0.00 ATOM 3126 HB2 GLU 298 −10.58626.362 27.194 1.00 0.00 0.053 0.00 0.00 ATOM 3127 CG GLU 298 −11.13827.656 28.780 1.00 0.00 −0.106 12.77 4.00 ATOM 3128 HG1 GLU 298 −11.75227.701 29.679 1.00 0.00 0.053 0.00 0.00 ATOM 3129 HG2 GLU 298 −11.35228.576 28.237 1.00 0.00 0.053 0.00 0.00 ATOM 3130 CD GLU 298 −9.69927.802 29.268 1.00 0.00 0.399 9.82 4.00 ATOM 3131 OE1 GLU 298 −8.80327.167 28.681 1.00 0.00 −0.396 8.17 −18.95 ATOM 3132 OE2 GLU 298 −9.46828.568 30.236 1.00 0.00 −0.427 8.17 −18.95 ATOM 3133 HE2 GLU 298 −8.45828.570 30.439 1.00 0.00 0.424 0.00 0.00 ATOM 3134 C GLU 298 −11.76523.938 27.771 1.00 0.00 0.396 9.82 4.00 ATOM 3135 O GLU 298 −12.94723.729 27.537 1.00 0.00 −0.396 8.17 −17.40 ATOM 3136 N GLN 299 −10.79223.226 27.216 1.00 0.00 −0.650 9.00 −17.40 ATOM 3137 HN GLN 299 −9.81223.453 27.437 1.00 0.00 0.440 0.00 0.00 ATOM 3138 CA GLN 299 −11.08122.127 26.298 1.00 0.00 0.158 9.40 4.00 ATOM 3139 HA GLN 299 −12.08422.214 25.880 1.00 0.00 0.053 0.00 0.00 ATOM 3140 CB GLN 299 −10.07922.119 25.141 1.00 0.00 −0.106 12.77 4.00 ATOM 3141 HB1 GLN 299 −10.01321.098 24.763 1.00 0.00 0.053 0.00 0.00 ATOM 3142 HB2 GLN 299 −9.11822.455 25.530 1.00 0.00 0.053 0.00 0.00 ATOM 3143 CG GLN 299 −10.41723.017 23.945 1.00 0.00 −0.106 12.77 4.00 ATOM 3144 HG1 GLN 299 −11.32122.717 23.415 1.00 0.00 0.053 0.00 0.00 ATOM 3145 HG2 GLN 299 −9.63823.041 23.182 1.00 0.00 0.053 0.00 0.00 ATOM 3146 CD GLN 299 −10.64724.484 24.323 1.00 0.00 0.396 9.82 4.00 ATOM 3147 OE1 GLN 299 −11.77824.895 24.584 1.00 0.00 −0.396 8.17 −17.40 ATOM 3148 NE2 GLN 299 −9.56825.274 24.357 1.00 0.00 −0.879 13.25 −17.40 ATOM 3149 HE2 GLN 299 −8.64024.888 24.131 1.00 0.00 0.440 0.00 0.00 ATOM 3150 HE2 GLN 299 −9.66526.268 24.609 1.00 0.00 0.440 0.00 0.00 ATOM 3151 C GLN 299 −10.99120.785 27.001 1.00 0.00 0.396 9.82 4.00 ATOM 3152 O GLN 299 −11.87619.947 26.883 1.00 0.00 −0.396 8.17 −17.40 ATOM 3153 N ARG 300G −9.89120.596 27.723 1.00 0.00 −0.650 9.00 −17.40 ATOM 3154 HN ARG 300G −9.20721.363 27.794 1.00 0.00 0.440 0.00 0.00 ATOM 3155 CA ARG 300G −9.61419.345 28.418 1.00 0.00 0.158 9.40 4.00 ATOM 3156 HA ARG 300G −9.62018.472 27.764 1.00 0.00 0.053 0.00 0.00 ATOM 3157 CB ARG 300G −8.20619.406 29.013 1.00 0.00 −0.106 12.77 4.00 ATOM 3158 HB1 ARG 300G −8.21720.106 29.847 1.00 0.00 0.053 0.00 0.00 ATOM 3159 HB2 ARG 300G −7.52019.745 28.236 1.00 0.00 0.053 0.00 0.00 ATOM 3160 CG ARG 300G −7.69018.075 29.535 1.00 0.00 −0.106 12.77 4.00 ATOM 3161 HG1 ARG 300G −7.84217.289 28.795 1.00 0.00 0.053 0.00 0.00 ATOM 3162 HG2 ARG 300G −8.21417.793 30.448 1.00 0.00 0.053 0.00 0.00 ATOM 3163 CD ARG 300G −6.19218.164 29.845 1.00 0.00 0.374 12.77 4.00 ATOM 3164 HD1 ARG 300G −5.72018.784 29.083 1.00 0.00 0.053 0.00 0.00 ATOM 3165 HD2 ARG 300G −5.77717.156 29.828 1.00 0.00 0.053 0.00 0.00 ATOM 3166 NE ARG 300G −5.88718.751 31.151 1.00 0.00 −0.819 9.00 −24.67 ATOM 3167 HE ARG 300G −5.49019.701 31.169 1.00 0.00 0.407 0.00 0.00 ATOM 3168 CZ ARG 300G −6.08818.139 32.319 1.00 0.00 0.796 6.95 4.00 ATOM 3169 NH1 ARG 300G −6.60616.908 32.369 1.00 0.00 −0.746 9.00 −24.67 ATOM 3170 HH1 ARG 300G −6.75516.448 33.278 1.00 0.00 0.407 0.00 0.00 ATOM 3171 HH1 ARG 300G −6.85616.418 31.497 1.00 0.00 0.407 0.00 0.00 ATOM 3172 NH2 ARG 300G −5.74918.750 33.449 1.00 0.00 −0.746 9.00 −24.67 ATOM 3173 HH2 ARG 300G −5.90218.281 34.353 1.00 0.00 0.407 0.00 0.00 ATOM 3174 HH2 ARG 300G −5.33319.691 33.420 1.00 0.00 0.407 0.00 0.00 ATOM 3175 C ARG 300G −10.61219.025 29.511 1.00 0.00 0.396 9.82 4.00 ATOM 3176 O ARG 300G −11.06117.889 29.647 1.00 0.00 −0.396 8.17 −17.40 ATOM 3177 N LYS 301S −10.92520.034 30.314 1.00 0.00 −0.650 9.00 −17.40 ATOM 3178 HN LYS 301S −10.50020.957 30.144 1.00 0.00 0.440 0.00 0.00 ATOM 3179 CA LYS 301S −11.84719.877 31.424 1.00 0.00 0.158 9.40 4.00 ATOM 3180 HA LYS 301S −11.88920.776 32.038 1.00 0.00 0.053 0.00 0.00 ATOM 3181 CB LYS 301S −13.25719.668 30.882 1.00 0.00 −0.106 12.77 4.00 ATOM 3182 HB1 LYS 301S −13.98719.441 31.659 1.00 0.00 0.053 0.00 0.00 ATOM 3183 HB2 LYS 301S −13.32618.845 30.169 1.00 0.00 0.053 0.00 0.00 ATOM 3184 CG LYS 301S −13.81020.894 30.146 1.00 0.00 −0.106 12.77 4.00 ATOM 3185 HG1 LYS 301S −13.08621.314 29.447 1.00 0.00 0.053 0.00 0.00 ATOM 3186 HG2 LYS 301S −14.08421.695 30.832 1.00 0.00 0.053 0.00 0.00 ATOM 3187 CD LYS 301S −15.05720.563 29.338 1.00 0.00 −0.106 12.77 4.00 ATOM 3188 HD1 LYS 301S −15.86920.192 29.963 1.00 0.00 0.053 0.00 0.00 ATOM 3189 HD2 LYS 301S −14.87119.796 28.586 1.00 0.00 0.053 0.00 0.00 ATOM 3190 CE LYS 301S −15.60421.777 28.592 1.00 0.00 0.099 12.77 4.00 ATOM 3191 HE1 LYS 301S −14.89322.158 27.859 1.00 0.00 0.053 0.00 0.00 ATOM 3192 HE2 LYS 301S −15.83422.600 29.268 1.00 0.00 0.053 0.00 0.00 ATOM 3193 NZ LYS 301S −16.87121.454 27.847 1.00 0.00 −0.045 13.25 −39.20 ATOM 3194 HZ1 LYS 301S−17.206 22.296 27.358 1.00 0.00 0.280 0.00 0.00 ATOM 3195 HZ2 LYS 301S−16.685 20.710 27.159 1.00 0.00 0.280 0.00 0.00 ATOM 3196 HZ3 LYS 301S−17.589 21.134 28.512 1.00 0.00 0.280 0.00 0.00 ATOM 3197 C LYS 301S−11.431 18.712 32.342 1.00 0.00 0.396 9.82 4.00 ATOM 3198 O LYS 301S−12.215 17.819 32.634 1.00 0.00 −0.396 8.17 −17.40 ATOM 3199 N GLY 302−10.171 18.719 32.759 1.00 0.00 −0.650 9.00 −17.40 ATOM 3200 HN GLY 302−9.532 19.457 32.431 1.00 0.00 0.440 0.00 0.00 ATOM 3201 CA GLY 302−9.678 17.699 33.672 1.00 0.00 0.105 9.40 4.00 ATOM 3202 HA1 GLY 302−10.336 17.696 34.540 1.00 0.00 0.053 0.00 0.00 ATOM 3203 HA2 GLY 302−8.658 17.973 33.942 1.00 0.00 0.053 0.00 0.00 ATOM 3204 C GLY 302−9.614 16.263 33.188 1.00 0.00 0.396 9.82 4.00 ATOM 3205 O GLY 302−9.218 15.381 33.945 1.00 0.00 −0.396 8.17 −17.40 ATOM 3206 N ARG 303G−9.966 16.026 31.928 1.00 0.00 −0.650 9.00 −17.40 ATOM 3207 HN ARG 303G−10.247 16.814 31.328 1.00 0.00 0.440 0.00 0.00 ATOM 3208 CA ARG 303G−9.963 14.683 31.378 1.00 0.00 0.158 9.40 4.00 ATOM 3209 HA ARG 303G−10.342 13.947 32.087 1.00 0.00 0.053 0.00 0.00 ATOM 3210 CB ARG 303G−10.920 14.619 30.191 1.00 0.00 −0.106 12.77 4.00 ATOM 3211 HB1 ARG 303G−10.860 13.673 29.652 1.00 0.00 0.053 0.00 0.00 ATOM 3212 HB2 ARG 303G−10.728 15.398 29.453 1.00 0.00 0.053 0.00 0.00 ATOM 3213 CG ARG 303G−12.388 14.779 30.604 1.00 0.00 −0.106 12.77 4.00 ATOM 3214 HG1 ARG 303G−12.549 15.676 31.201 1.00 0.00 0.053 0.00 0.00 ATOM 3215 HG2 ARG 303G−12.739 13.936 31.199 1.00 0.00 0.053 0.00 0.00 ATOM 3216 CD ARG 303G−13.316 14.882 29.394 1.00 0.00 0.374 12.77 4.00 ATOM 3217 HD1 ARG 303G−14.360 14.823 29.701 1.00 0.00 0.053 0.00 0.00 ATOM 3218 HD2 ARG 303G−13.124 14.073 28.689 1.00 0.00 0.053 0.00 0.00 ATOM 3219 NE ARG 303G−13.119 16.146 28.697 1.00 0.00 −0.819 9.00 −24.67 ATOM 3220 HE ARG 303G−12.304 16.718 28.960 1.00 0.00 0.407 0.00 0.00 ATOM 3221 CZ ARG 303G−13.925 16.611 27.740 1.00 0.00 0.796 6.95 4.00 ATOM 3222 NH1 ARG 303G−14.991 15.911 27.356 1.00 0.00 −0.746 9.00 −24.67 ATOM 3223 HH1 ARG303G −15.608 16.276 26.617 1.00 0.00 0.407 0.00 0.00 ATOM 3224 HH1 ARG303G −15.198 15.004 27.798 1.00 0.00 0.407 0.00 0.00 ATOM 3225 NH2 ARG303G −13.678 17.791 27.190 1.00 0.00 −0.746 9.00 −24.67 ATOM 3226 HH2ARG 303G −14.296 18.154 26.451 1.00 0.00 0.407 0.00 0.00 ATOM 3227 HH2ARG 303G −12.867 18.344 27.501 1.00 0.00 0.407 0.00 0.00 ATOM 3228 C ARG303G −8.567 14.228 30.984 1.00 0.00 0.396 9.82 4.00 ATOM 3229 O ARG 303G−7.683 15.046 30.702 1.00 0.00 −0.396 8.17 −17.40 ATOM 3230 N ALA 304−8.382 12.917 30.969 1.00 0.00 −0.650 9.00 −17.40 ATOM 3231 HN ALA 304−9.177 12.300 31.188 1.00 0.00 0.440 0.00 0.00 ATOM 3232 CA ALA 304−7.094 12.317 30.654 1.00 0.00 0.158 9.40 4.00 ATOM 3233 HA ALA 304−6.379 13.119 30.470 1.00 0.00 0.053 0.00 0.00 ATOM 3234 CB ALA 304−6.607 11.510 31.864 1.00 0.00 −0.159 16.15 4.00 ATOM 3235 HB1 ALA 304−5.642 11.057 31.635 1.00 0.00 0.053 0.00 0.00 ATOM 3236 HB2 ALA 304−6.502 12.171 32.724 1.00 0.00 0.053 0.00 0.00 ATOM 3237 HB3 ALA 304−7.329 10.727 32.094 1.00 0.00 0.053 0.00 0.00 ATOM 3238 C ALA 304−7.100 11.419 29.430 1.00 0.00 0.396 9.82 4.00 ATOM 3239 O ALA 304−8.152 11.084 28.868 1.00 0.00 −0.396 8.17 −17.40 ATOM 3240 N CYS 305−5.902 11.032 29.009 1.00 0.00 −0.650 9.00 −17.40 ATOM 3241 HN CYS 305−5.058 11.395 29.475 1.00 0.00 0.440 0.00 0.00 ATOM 3242 CA CYS 305−5.762 10.103 27.900 1.00 0.00 0.158 9.40 4.00 ATOM 3243 HA CYS 305−6.774 9.824 27.606 1.00 0.00 0.053 0.00 0.00 ATOM 3244 C CYS 305 −4.9688.927 28.431 1.00 0.00 0.396 9.82 4.00 ATOM 3245 O CYS 305 −4.263 9.03129.428 1.00 0.00 −0.396 8.17 −17.40 ATOM 3246 CB CYS 305 −4.917 10.64826.734 1.00 0.00 −0.041 12.77 4.00 ATOM 3247 HB1 CYS 305 −4.790 9.81926.037 1.00 0.00 0.053 0.00 0.00 ATOM 3248 HB2 CYS 305 −3.972 10.97527.169 1.00 0.00 0.053 0.00 0.00 ATOM 3249 SG CYS 305 −5.457 12.04425.699 1.00 0.00 −0.065 19.93 −6.40 ATOM 3250 N VAL 306 −5.073 7.81127.737 1.00 0.00 −0.650 9.00 −17.40 ATOM 3251 HN VAL 306 −5.720 7.76426.937 1.00 0.00 0.440 0.00 0.00 ATOM 3252 CA VAL 306 −4.283 6.65128.092 1.00 0.00 0.158 9.40 4.00 ATOM 3253 HA VAL 306 −4.012 6.65929.148 1.00 0.00 0.053 0.00 0.00 ATOM 3254 CB VAL 306 −4.997 5.32827.712 1.00 0.00 −0.053 9.40 4.00 ATOM 3255 HB VAL 306 −5.387 5.39226.696 1.00 0.00 0.053 0.00 0.00 ATOM 3256 CG1 VAL 306 −4.014 4.16227.791 1.00 0.00 −0.159 16.15 4.00 ATOM 3257 HG1 VAL 306 −4.524 3.23727.522 1.00 0.00 0.053 0.00 0.00 ATOM 3258 HG1 VAL 306 −3.188 4.33427.100 1.00 0.00 0.053 0.00 0.00 ATOM 3259 HG1 VAL 306 −3.626 4.08028.806 1.00 0.00 0.053 0.00 0.00 ATOM 3260 CG2 VAL 306 −6.159 5.07528.671 1.00 0.00 −0.159 16.15 4.00 ATOM 3261 HG2 VAL 306 −6.658 4.14428.400 1.00 0.00 0.053 0.00 0.00 ATOM 3262 HG2 VAL 306 −5.779 5.00029.690 1.00 0.00 0.053 0.00 0.00 ATOM 3263 HG2 VAL 306 −6.869 5.89928.607 1.00 0.00 0.053 0.00 0.00 ATOM 3264 C VAL 306 −3.082 6.816 27.1841.00 0.00 0.396 9.82 4.00 ATOM 3265 O VAL 306 −3.229 7.262 26.042 1.000.00 −0.396 8.17 −17.40 ATOM 3266 N ARG 307G −1.897 6.515 27.698 1.000.00 −0.650 9.00 −17.40 ATOM 3267 HN ARG 307G −1.836 6.239 28.688 1.000.00 0.440 0.00 0.00 ATOM 3268 CA ARG 307G −0.673 6.563 26.897 1.00 0.000.158 9.40 4.00 ATOM 3269 HA ARG 307G −0.900 6.506 25.832 1.00 0.000.053 0.00 0.00 ATOM 3270 CB ARG 307G −0.096 7.892 27.089 1.00 0.00−0.106 12.77 4.00 ATOM 3271 HB1 ARG 307G −0.596 8.705 26.873 1.00 0.000.053 0.00 0.00 ATOM 3272 HB2 ARG 307G 0.934 7.889 26.392 1.00 0.000.053 0.00 0.00 ATOM 3273 CG ARG 307G 0.682 8.175 28.473 1.00 0.00−0.106 12.77 4.00 ATOM 3274 HG1 ARG 307G 0.019 7.796 29.252 1.00 0.000.053 0.00 0.00 ATOM 3275 HG2 ARG 307G 0.811 9.247 28.620 1.00 0.000.053 0.00 0.00 ATOM 3276 CD ARG 307G 2.041 7.500 28.625 1.00 0.00 0.37412.77 4.00 ATOM 3277 HD1 ARG 307G 2.736 7.841 27.858 1.00 0.00 0.0530.00 0.00 ATOM 3278 HD2 ARG 307G 1.952 6.417 28.537 1.00 0.00 0.053 0.000.00 ATOM 3279 NE ARG 307G 2.635 7.798 29.934 1.00 0.00 −0.819 9.00−24.67 ATOM 3280 HE ARG 307G 2.131 8.436 30.566 1.00 0.00 0.407 0.000.00 ATOM 3281 CZ ARG 307G 3.788 7.286 30.342 1.00 0.00 0.796 6.95 4.00ATOM 3282 NH1 ARG 307G 4.463 6.459 29.540 1.00 0.00 −0.746 9.00 −24.67ATOM 3283 HH1 ARG 307G 5.359 6.057 29.850 1.00 0.00 0.407 0.00 0.00 ATOM3284 HH1 ARG 307G 4.087 6.222 28.610 1.00 0.00 0.407 0.00 0.00 ATOM 3285NH2 ARG 307G 4.250 7.583 31.545 1.00 0.00 −0.746 9.00 −24.67 ATOM 3286HH2 ARG 307G 5.145 7.186 31.865 1.00 0.00 0.407 0.00 0.00 ATOM 3287 HH2ARG 307G 3.714 8.210 32.162 1.00 0.00 0.407 0.00 0.00 ATOM 3288 C ARG307G 0.120 5.332 27.378 1.00 0.00 0.396 9.82 4.00 ATOM 3289 O ARG 307G−0.068 4.868 28.503 1.00 0.00 −0.396 8.17 −17.40 ATOM 3290 N PRO 3080.998 4.784 26.525 1.00 0.00 −0.422 9.00 −17.40 ATOM 3291 CD PRO 3081.201 5.151 25.106 1.00 0.00 0.105 12.77 4.00 ATOM 3292 HD1 PRO 3081.688 6.121 25.016 1.00 0.00 0.053 0.00 0.00 ATOM 3293 HD2 PRO 308 0.2515.206 24.573 1.00 0.00 0.053 0.00 0.00 ATOM 3294 CA PRO 308 1.785 3.60126.880 1.00 0.00 0.158 9.40 4.00 ATOM 3295 HA PRO 308 1.252 3.063 27.6641.00 0.00 0.053 0.00 0.00 ATOM 3296 CB PRO 308 1.851 2.852 25.563 1.000.00 −0.106 12.77 4.00 ATOM 3297 HB1 PRO 308 0.922 2.318 25.359 1.000.00 0.053 0.00 0.00 ATOM 3298 HB2 PRO 308 2.655 2.116 25.560 1.00 0.000.053 0.00 0.00 ATOM 3299 CG PRO 308 2.099 3.997 24.578 1.00 0.00 −0.10612.77 4.00 ATOM 3300 HG1 PRO 308 1.787 3.590 23.615 1.00 0.00 0.053 0.000.00 ATOM 3301 HG2 PRO 308 3.169 4.188 24.658 1.00 0.00 0.053 0.00 0.00ATOM 3302 C PRO 308 3.181 3.887 27.395 1.00 0.00 0.396 9.82 4.00 ATOM3303 O PRO 308 3.708 4.975 27.188 1.00 0.00 −0.396 8.17 −17.40 ATOM 3304N GLU 309 3.780 2.881 28.031 1.00 0.00 −0.650 9.00 −17.40 ATOM 3305 HNGLU 309 3.253 2.010 28.189 1.00 0.00 0.440 0.00 0.00 ATOM 3306 CA GLU309 5.156 2.968 28.511 1.00 0.00 0.158 9.40 4.00 ATOM 3307 HA GLU 3095.231 3.849 29.147 1.00 0.00 0.053 0.00 0.00 ATOM 3308 CB GLU 309 5.5051.689 29.285 1.00 0.00 −0.106 12.77 4.00 ATOM 3309 HB1 GLU 309 5.2220.838 28.664 1.00 0.00 0.053 0.00 0.00 ATOM 3310 HB2 GLU 309 4.940 1.70130.217 1.00 0.00 0.053 0.00 0.00 ATOM 3311 CG GLU 309 6.992 1.488 29.6671.00 0.00 −0.106 12.77 4.00 ATOM 3312 HG1 GLU 309 7.682 1.739 28.8621.00 0.00 0.053 0.00 0.00 ATOM 3313 HG2 GLU 309 7.232 0.461 29.942 1.000.00 0.053 0.00 0.00 ATOM 3314 CD GLU 309 7.427 2.330 30.844 1.00 0.000.399 9.82 4.00 ATOM 3315 OE1 GLU 309 6.554 2.982 31.453 1.00 0.00−0.396 8.17 −18.95 ATOM 3316 OE2 GLU 309 8.642 2.334 31.166 1.00 0.00−0.427 8.17 −18.95 ATOM 3317 HE2 GLU 309 8.778 2.944 31.984 1.00 0.000.424 0.00 0.00 ATOM 3318 C GLU 309 6.074 3.090 27.285 1.00 0.00 0.3969.82 4.00 ATOM 3319 O GLU 309 7.065 3.829 27.314 1.00 0.00 −0.396 8.17−17.40 ATOM 3320 N ILE 310 5.748 2.350 26.219 1.00 0.00 −0.650 9.00−17.40 ATOM 3321 HN ILE 310 4.904 1.760 26.267 1.00 0.00 0.440 0.00 0.00ATOM 3322 CA ILE 310 6.544 2.343 24.980 1.00 0.00 0.158 9.40 4.00 ATOM3323 HA ILE 310 7.358 3.052 25.126 1.00 0.00 0.053 0.00 0.00 ATOM 3324CB ILE 310 7.118 0.916 24.698 1.00 0.00 −0.053 9.40 4.00 ATOM 3325 HBILE 310 6.313 0.188 24.590 1.00 0.00 0.053 0.00 0.00 ATOM 3326 CG2 ILE310 7.943 0.905 23.409 1.00 0.00 −0.159 16.15 4.00 ATOM 3327 HG2 ILE 3108.331 −0.098 23.234 1.00 0.00 0.053 0.00 0.00 ATOM 3328 HG2 ILE 3107.312 1.200 22.570 1.00 0.00 0.053 0.00 0.00 ATOM 3329 HG2 ILE 310 8.7731.604 23.502 1.00 0.00 0.053 0.00 0.00 ATOM 3330 CG1 ILE 310 7.970 0.45825.883 1.00 0.00 −0.106 12.77 4.00 ATOM 3331 HG1 ILE 310 7.331 0.40226.764 1.00 0.00 0.053 0.00 0.00 ATOM 3332 HG1 ILE 310 8.768 1.18426.034 1.00 0.00 0.053 0.00 0.00 ATOM 3333 CD1 ILE 310 8.632 −0.94425.683 1.00 0.00 −0.159 16.15 4.00 ATOM 3334 HD1 ILE 310 9.219 −1.19826.565 1.00 0.00 0.053 0.00 0.00 ATOM 3335 HD1 ILE 310 7.856 −1.69525.534 1.00 0.00 0.053 0.00 0.00 ATOM 3336 HD1 ILE 310 9.283 −0.91724.809 1.00 0.00 0.053 0.00 0.00 ATOM 3337 C ILE 310 5.604 2.771 23.8491.00 0.00 0.396 9.82 4.00 ATOM 3338 O ILE 310 4.538 2.167 23.660 1.000.00 −0.396 8.17 −17.40 ATOM 3339 N SER 311 5.997 3.802 23.102 1.00 0.00−0.650 9.00 −17.40 ATOM 3340 HN SER 311 6.923 4.219 23.272 1.00 0.000.440 0.00 0.00 ATOM 3341 CA SER 311 5.145 4.360 22.041 1.00 0.00 0.1589.40 4.00 ATOM 3342 HA SER 311 4.230 4.729 22.505 1.00 0.00 0.053 0.000.00 ATOM 3343 CB SER 311 5.818 5.584 21.403 1.00 0.00 0.007 12.77 4.00ATOM 3344 HB1 SER 311 5.154 6.082 20.696 1.00 0.00 0.053 0.00 0.00 ATOM3345 HB2 SER 311 6.721 5.306 20.859 1.00 0.00 0.053 0.00 0.00 ATOM 3346OG SER 311 6.190 6.540 22.378 1.00 0.00 −0.537 11.04 −17.40 ATOM 3347 HGSER 311 6.936 7.142 22.002 1.00 0.00 0.424 0.00 0.00 ATOM 3348 C SER 3114.727 3.384 20.937 1.00 0.00 0.396 9.82 4.00 ATOM 3349 O SER 311 5.4772.475 20.563 1.00 0.00 −0.396 8.17 −17.40 ATOM 3350 N ARG 312G 3.5143.578 20.421 1.00 0.00 −0.650 9.00 −17.40 ATOM 3351 HN ARG 312G 2.9184.333 20.787 1.00 0.00 0.440 0.00 0.00 ATOM 3352 CA ARG 312G 3.024 2.73119.344 1.00 0.00 0.158 9.40 4.00 ATOM 3353 HA ARG 312G 3.596 1.80519.286 1.00 0.00 0.053 0.00 0.00 ATOM 3354 CB ARG 312G 1.594 2.26919.623 1.00 0.00 −0.106 12.77 4.00 ATOM 3355 HB1 ARG 312G 0.979 2.34118.725 1.00 0.00 0.053 0.00 0.00 ATOM 3356 HB2 ARG 312G 1.131 2.88020.397 1.00 0.00 0.053 0.00 0.00 ATOM 3357 CG ARG 312G 1.572 0.79620.100 1.00 0.00 −0.106 12.77 4.00 ATOM 3358 HG1 ARG 312G 2.014 0.15519.337 1.00 0.00 0.053 0.00 0.00 ATOM 3359 HG2 ARG 312G 0.543 0.48220.279 1.00 0.00 0.053 0.00 0.00 ATOM 3360 CD ARG 312G 2.380 0.66021.408 1.00 0.00 0.374 12.77 4.00 ATOM 3361 HD1 ARG 312G 1.917 1.20022.234 1.00 0.00 0.053 0.00 0.00 ATOM 3362 HD2 ARG 312G 3.393 1.04921.307 1.00 0.00 0.053 0.00 0.00 ATOM 3363 NE ARG 312G 2.506 −0.73221.835 1.00 0.00 −0.819 9.00 −24.67 ATOM 3364 HE ARG 312G 2.293 −1.46721.145 1.00 0.00 0.407 0.00 0.00 ATOM 3365 CZ ARG 312G 2.878 −1.11523.059 1.00 0.00 0.796 6.95 4.00 ATOM 3366 NH1 ARG 312G 3.163 −0.21123.975 1.00 0.00 −0.746 9.00 −24.67 ATOM 3367 HH1 ARG 312G 3.449 −0.50724.919 1.00 0.00 0.407 0.00 0.00 ATOM 3368 HH1 ARG 312G 3.098 0.79123.746 1.00 0.00 0.407 0.00 0.00 ATOM 3369 NH2 ARG 312G 2.945 −2.40523.371 1.00 0.00 −0.746 9.00 −24.67 ATOM 3370 HH2 ARG 312G 3.232 −2.69124.317 1.00 0.00 0.407 0.00 0.00 ATOM 3371 HH2 ARG 312G 2.708 −3.11822.666 1.00 0.00 0.407 0.00 0.00 ATOM 3372 C ARG 312G 3.138 3.437 18.0061.00 0.00 0.396 9.82 4.00 ATOM 3373 O ARG 312G 2.646 2.960 16.984 1.000.00 −0.396 8.17 −17.40 ATOM 3374 N THR 313 3.791 4.596 18.035 1.00 0.00−0.650 9.00 −17.40 ATOM 3375 HN THR 313 4.113 4.961 18.942 1.00 0.000.440 0.00 0.00 ATOM 3376 CA THR 313 4.068 5.370 16.823 1.00 0.00 0.1589.40 4.00 ATOM 3377 HA THR 313 4.095 4.668 15.989 1.00 0.00 0.053 0.000.00 ATOM 3378 CB THR 313 3.042 6.491 16.534 1.00 0.00 0.060 9.40 4.00ATOM 3379 HB THR 313 3.398 7.138 15.733 1.00 0.00 0.053 0.00 0.00 ATOM3380 OG1 THR 313 2.888 7.307 17.698 1.00 0.00 −0.537 11.04 −17.40 ATOM3381 HG1 THR 313 3.405 8.188 17.570 1.00 0.00 0.424 0.00 0.00 ATOM 3382CG2 THR 313 1.703 5.895 16.111 1.00 0.00 −0.159 16.15 4.00 ATOM 3383 HG2THR 313 0.993 6.698 15.912 1.00 0.00 0.053 0.00 0.00 ATOM 3384 HG2 THR313 1.838 5.299 15.208 1.00 0.00 0.053 0.00 0.00 ATOM 3385 HG2 THR 3131.318 5.261 16.910 1.00 0.00 0.053 0.00 0.00 ATOM 3386 C THR 313 5.4136.056 17.021 1.00 0.00 0.396 9.82 4.00 ATOM 3387 O THR 313 5.884 6.21218.151 1.00 0.00 −0.396 8.17 −17.40 ATOM 3388 N MET 314 6.019 6.46215.914 1.00 0.00 −0.650 9.00 −17.40 ATOM 3389 HN MET 314 5.572 6.27015.005 1.00 0.00 0.440 0.00 0.00 ATOM 3390 CA MET 314 7.289 7.167 15.9351.00 0.00 0.158 9.40 4.00 ATOM 3391 HA MET 314 7.438 7.681 16.884 1.000.00 0.053 0.00 0.00 ATOM 3392 CB MET 314 8.464 6.215 15.657 1.00 0.00−0.106 12.77 4.00 ATOM 3393 HB1 MET 314 8.506 5.368 16.342 1.00 0.000.053 0.00 0.00 ATOM 3394 HB2 MET 314 9.438 6.696 15.734 1.00 0.00 0.0530.00 0.00 ATOM 3395 CG MET 314 8.428 5.598 14.256 1.00 0.00 −0.041 12.774.00 ATOM 3396 HG1 MET 314 8.216 6.391 13.539 1.00 0.00 0.053 0.00 0.00ATOM 3397 HG2 MET 314 7.642 4.842 14.236 1.00 0.00 0.053 0.00 0.00 ATOM3398 SD MET 314 9.960 4.803 13.750 1.00 0.00 −0.130 16.39 −6.40 ATOM3399 CE MET 314 10.989 6.220 13.391 1.00 0.00 −0.094 16.15 4.00 ATOM3400 HE1 MET 314 11.972 5.882 13.064 1.00 0.00 0.053 0.00 0.00 ATOM 3401HE2 MET 314 10.528 6.813 12.601 1.00 0.00 0.053 0.00 0.00 ATOM 3402 HE3MET 314 11.094 6.829 14.288 1.00 0.00 0.053 0.00 0.00 ATOM 3403 C MET314 7.154 8.135 14.781 1.00 0.00 0.396 9.82 4.00 ATOM 3404 O MET 3146.330 7.927 13.891 1.00 0.00 −0.396 8.17 −17.40 ATOM 3405 N THR 3157.938 9.200 14.794 1.00 0.00 −0.650 9.00 −17.40 ATOM 3406 HN THR 3158.584 9.356 15.581 1.00 0.00 0.440 0.00 0.00 ATOM 3407 CA THR 315 7.88510.146 13.697 1.00 0.00 0.158 9.40 4.00 ATOM 3408 HA THR 315 7.132 9.88712.952 1.00 0.00 0.053 0.00 0.00 ATOM 3409 CB THR 315 7.405 11.57814.148 1.00 0.00 0.060 9.40 4.00 ATOM 3410 HB THR 315 6.467 11.54114.702 1.00 0.00 0.053 0.00 0.00 ATOM 3411 OG1 THR 315 7.200 12.40112.987 1.00 0.00 −0.537 11.04 −17.40 ATOM 3412 HG1 THR 315 7.706 13.29013.102 1.00 0.00 0.424 0.00 0.00 ATOM 3413 CG2 THR 315 8.420 12.26515.051 1.00 0.00 −0.159 16.15 4.00 ATOM 3414 HG2 THR 315 8.046 13.24815.336 1.00 0.00 0.053 0.00 0.00 ATOM 3415 HG2 THR 315 8.577 11.66215.946 1.00 0.00 0.053 0.00 0.00 ATOM 3416 HG2 THR 315 9.364 12.37614.518 1.00 0.00 0.053 0.00 0.00 ATOM 3417 C THR 315 9.205 10.248 12.9411.00 0.00 0.396 9.82 4.00 ATOM 3418 O THR 315 10.294 10.206 13.522 1.000.00 −0.396 8.17 −17.40 ATOM 3419 N PHE 316 9.081 10.361 11.624 1.000.00 −0.650 9.00 −17.40 ATOM 3420 HN PHE 316 8.137 10.348 11.210 1.000.00 0.440 0.00 0.00 ATOM 3421 CA PHE 316 10.233 10.502 10.743 1.00 0.000.158 9.40 4.00 ATOM 3422 HA PHE 316 11.143 10.512 11.342 1.00 0.000.053 0.00 0.00 ATOM 3423 CB PHE 316 10.324 9.296 9.806 1.00 0.00 −0.10612.77 4.00 ATOM 3424 HB1 PHE 316 10.536 8.411 10.406 1.00 0.00 0.0530.00 0.00 ATOM 3425 HB2 PHE 316 11.127 9.476 9.092 1.00 0.00 0.053 0.000.00 ATOM 3426 CG PHE 316 9.062 9.027 9.020 1.00 0.00 0.000 7.26 0.60ATOM 3427 CD1 PHE 316 8.168 8.047 9.427 1.00 0.00 −0.127 10.80 0.60 ATOM3428 HD1 PHE 316 8.375 7.469 10.328 1.00 0.00 0.127 0.00 0.00 ATOM 3429CD2 PHE 316 8.781 9.757 7.865 1.00 0.00 −0.127 10.80 0.60 ATOM 3430 HD2PHE 316 9.475 10.529 7.535 1.00 0.00 0.127 0.00 0.00 ATOM 3431 CE1 PHE316 7.007 7.792 8.696 1.00 0.00 −0.127 10.80 0.60 ATOM 3432 HE1 PHE 3166.312 7.019 9.026 1.00 0.00 0.127 0.00 0.00 ATOM 3433 CE2 PHE 316 7.6229.511 7.125 1.00 0.00 −0.127 10.80 0.60 ATOM 3434 HE2 PHE 316 7.41310.088 6.224 1.00 0.00 0.127 0.00 0.00 ATOM 3435 CZ PHE 316 6.737 8.5277.543 1.00 0.00 −0.127 10.80 0.60 ATOM 3436 HZ PHE 316 5.831 8.329 6.9701.00 0.00 0.127 0.00 0.00 ATOM 3437 C PHE 316 10.111 11.828 9.955 1.000.00 0.396 9.82 4.00 ATOM 3438 O PHE 316 10.933 12.134 9.093 1.00 0.00−0.396 8.17 −17.40 ATOM 3439 N GLY 317 9.095 12.623 10.296 1.00 0.00−0.650 9.00 −17.40 ATOM 3440 HN GLY 317 8.455 12.320 11.044 1.00 0.000.440 0.00 0.00 ATOM 3441 CA GLY 317 8.861 13.910 9.641 1.00 0.00 0.1059.40 4.00 ATOM 3442 HA1 GLY 317 7.853 14.233 9.902 1.00 0.00 0.053 0.000.00 ATOM 3443 HA2 GLY 317 8.961 13.755 8.566 1.00 0.00 0.053 0.00 0.00ATOM 3444 C GLY 317 9.796 15.061 10.005 1.00 0.00 0.396 9.82 4.00 ATOM3445 O GLY 317 9.382 16.088 10.594 1.00 0.00 −0.396 8.17 −17.40 ATOM3446 N ARG 318G 11.062 14.887 9.623 1.00 0.00 −0.650 9.00 −17.40 ATOM3447 HN ARG 318G 11.298 14.008 9.140 1.00 0.00 0.440 0.00 0.00 ATOM 3448CA ARG 318G 12.138 15.853 9.839 1.00 0.00 0.158 9.40 4.00 ATOM 3449 HAARG 318G 12.379 15.950 10.897 1.00 0.00 0.053 0.00 0.00 ATOM 3450 CB ARG318G 13.382 15.375 9.089 1.00 0.00 −0.106 12.77 4.00 ATOM 3451 HB1 ARG318G 14.274 15.950 9.333 1.00 0.00 0.053 0.00 0.00 ATOM 3452 HB2 ARG318G 13.277 15.438 8.006 1.00 0.00 0.053 0.00 0.00 ATOM 3453 CG ARG 318G13.733 13.931 9.383 1.00 0.00 −0.106 12.77 4.00 ATOM 3454 HG1 ARG 318G12.928 13.255 9.092 1.00 0.00 0.053 0.00 0.00 ATOM 3455 HG2 ARG 318G13.921 13.771 10.444 1.00 0.00 0.053 0.00 0.00 ATOM 3456 CD ARG 318G14.989 13.492 8.629 1.00 0.00 0.374 12.77 4.00 ATOM 3457 HD1 ARG 318G15.637 14.341 8.411 1.00 0.00 0.053 0.00 0.00 ATOM 3458 HD2 ARG 318G14.736 13.018 7.680 1.00 0.00 0.053 0.00 0.00 ATOM 3459 NE ARG 318G15.768 12.530 9.409 1.00 0.00 −0.819 9.00 −24.67 ATOM 3460 HE ARG 318G15.871 11.573 9.041 1.00 0.00 0.407 0.00 0.00 ATOM 3461 CZ ARG 318G16.349 12.827 10.567 1.00 0.00 0.796 6.95 4.00 ATOM 3462 NH1 ARG 318G16.228 14.053 11.061 1.00 0.00 −0.746 9.00 −24.67 ATOM 3463 HH1 ARG 318G16.674 14.293 11.957 1.00 0.00 0.407 0.00 0.00 ATOM 3464 HH1 ARG 318G15.687 14.764 10.547 1.00 0.00 0.407 0.00 0.00 ATOM 3465 NH2 ARG 318G17.049 11.912 11.228 1.00 0.00 −0.746 9.00 −24.67 ATOM 3466 HH2 ARG 318G17.495 12.153 12.124 1.00 0.00 0.407 0.00 0.00 ATOM 3467 HH2 ARG 318G17.145 10.961 10.844 1.00 0.00 0.407 0.00 0.00 ATOM 3468 C ARG 318G11.754 17.241 9.327 1.00 0.00 0.396 9.82 4.00 ATOM 3469 O ARG 318G11.783 18.238 10.066 1.00 0.00 −0.396 8.17 −17.40 ATOM 3470 N LYS 319S11.404 17.279 8.045 1.00 0.00 −0.650 9.00 −17.40 ATOM 3471 HN LYS 319S11.423 16.399 7.509 1.00 0.00 0.440 0.00 0.00 ATOM 3472 CA LYS 319S10.993 18.499 7.353 1.00 0.00 0.158 9.40 4.00 ATOM 3473 HA LYS 319S11.381 19.341 7.925 1.00 0.00 0.053 0.00 0.00 ATOM 3474 CB LYS 319S11.571 18.496 5.924 1.00 0.00 −0.106 12.77 4.00 ATOM 3475 HB1 LYS 319S11.433 17.497 5.509 1.00 0.00 0.053 0.00 0.00 ATOM 3476 HB2 LYS 319S12.629 18.749 5.989 1.00 0.00 0.053 0.00 0.00 ATOM 3477 CG LYS 319S10.933 19.481 4.946 1.00 0.00 −0.106 12.77 4.00 ATOM 3478 HG1 LYS 319S9.843 19.454 4.977 1.00 0.00 0.053 0.00 0.00 ATOM 3479 HG2 LYS 319S11.213 19.283 3.911 1.00 0.00 0.053 0.00 0.00 ATOM 3480 CD LYS 319S11.331 20.919 5.226 1.00 0.00 −0.106 12.77 4.00 ATOM 3481 HD1 LYS 319S12.405 21.047 5.097 1.00 0.00 0.053 0.00 0.00 ATOM 3482 HD2 LYS 319S11.069 21.193 6.248 1.00 0.00 0.053 0.00 0.00 ATOM 3483 CE LYS 319S10.614 21.862 4.274 1.00 0.00 0.099 12.77 4.00 ATOM 3484 HE1 LYS 319S10.882 21.636 3.241 1.00 0.00 0.053 0.00 0.00 ATOM 3485 HE2 LYS 319S10.887 22.895 4.485 1.00 0.00 0.053 0.00 0.00 ATOM 3486 NZ LYS 319S9.133 21.724 4.420 1.00 0.00 −0.045 13.25 −39.20 ATOM 3487 HZ1 LYS 319S8.661 22.368 3.769 1.00 0.00 0.280 0.00 0.00 ATOM 3488 HZ2 LYS 319S8.855 20.755 4.205 1.00 0.00 0.280 0.00 0.00 ATOM 3489 HZ3 LYS 319S8.860 21.952 5.386 1.00 0.00 0.280 0.00 0.00 ATOM 3490 C LYS 319S 9.46718.503 7.312 1.00 0.00 0.396 9.82 4.00 ATOM 3491 O LYS 319S 8.849 17.5316.874 1.00 0.00 −0.396 8.17 −17.40 ATOM 3492 N GLY 320 8.866 19.5907.782 1.00 0.00 −0.650 9.00 −17.40 ATOM 3493 HN GLY 320 9.434 20.3668.149 1.00 0.00 0.440 0.00 0.00 ATOM 3494 CA GLY 320 7.420 19.697 7.7841.00 0.00 0.105 9.40 4.00 ATOM 3495 HA1 GLY 320 6.973 19.122 8.595 1.000.00 0.053 0.00 0.00 ATOM 3496 HA2 GLY 320 6.986 19.329 6.854 1.00 0.000.053 0.00 0.00 ATOM 3497 C GLY 320 6.964 21.130 7.951 1.00 0.00 0.3969.82 4.00 ATOM 3498 O GLY 320 7.638 22.068 7.492 1.00 0.00 −0.396 8.17−17.40 ATOM 3499 N VAL 321 5.809 21.317 8.582 1.00 0.00 −0.650 9.00−17.40 ATOM 3500 HN VAL 321 5.263 20.505 8.905 1.00 0.00 0.440 0.00 0.00ATOM 3501 CA VAL 321 5.312 22.665 8.817 1.00 0.00 0.158 9.40 4.00 ATOM3502 HA VAL 321 5.337 23.172 7.852 1.00 0.00 0.053 0.00 0.00 ATOM 3503CB VAL 321 3.883 22.646 9.373 1.00 0.00 −0.053 9.40 4.00 ATOM 3504 HBVAL 321 3.812 21.963 10.220 1.00 0.00 0.053 0.00 0.00 ATOM 3505 CG1 VAL321 3.473 24.040 9.841 1.00 0.00 −0.159 16.15 4.00 ATOM 3506 HG1 VAL 3212.456 24.007 10.232 1.00 0.00 0.053 0.00 0.00 ATOM 3507 HG1 VAL 3214.152 24.375 10.624 1.00 0.00 0.053 0.00 0.00 ATOM 3508 HG1 VAL 3213.516 24.733 9.001 1.00 0.00 0.053 0.00 0.00 ATOM 3509 CG2 VAL 321 2.94222.152 8.294 1.00 0.00 −0.159 16.15 4.00 ATOM 3510 HG2 VAL 321 1.92222.134 8.680 1.00 0.00 0.053 0.00 0.00 ATOM 3511 HG2 VAL 321 2.99222.819 7.433 1.00 0.00 0.053 0.00 0.00 ATOM 3512 HG2 VAL 321 3.23221.146 7.991 1.00 0.00 0.053 0.00 0.00 ATOM 3513 C VAL 321 6.254 23.2969.830 1.00 0.00 0.396 9.82 4.00 ATOM 3514 O VAL 321 6.976 24.247 9.5121.00 0.00 −0.396 8.17 −17.40 ATOM 3515 N SER 322 6.255 22.759 11.0471.00 0.00 −0.650 9.00 −17.40 ATOM 3516 HN SER 322 5.622 21.974 11.2591.00 0.00 0.440 0.00 0.00 ATOM 3517 CA SER 322 7.144 23.272 12.083 1.000.00 0.158 9.40 4.00 ATOM 3518 HA SER 322 6.929 24.329 12.235 1.00 0.000.053 0.00 0.00 ATOM 3519 CB SER 322 6.973 22.510 13.406 1.00 0.00 0.00712.77 4.00 ATOM 3520 HB1 SER 322 7.633 22.886 14.187 1.00 0.00 0.0530.00 0.00 ATOM 3521 HB2 SER 322 7.190 21.447 13.301 1.00 0.00 0.053 0.000.00 ATOM 3522 OG SER 322 5.654 22.604 13.912 1.00 0.00 −0.537 11.04−17.40 ATOM 3523 HG SER 322 5.398 23.595 14.023 1.00 0.00 0.424 0.000.00 ATOM 3524 C SER 322 8.582 23.088 11.627 1.00 0.00 0.396 9.82 4.00ATOM 3525 O SER 322 8.883 22.248 10.771 1.00 0.00 −0.396 8.17 −17.40ATOM 3526 N HIS 323S 9.468 23.882 12.211 1.00 0.00 −0.650 9.00 −17.40ATOM 3527 HN HIS 323S 9.144 24.581 12.894 1.00 0.00 0.440 0.00 0.00 ATOM3528 CA HIS 323S 10.882 23.788 11.909 1.00 0.00 0.158 9.40 4.00 ATOM3529 HA HIS 323S 10.950 23.686 10.826 1.00 0.00 0.053 0.00 0.00 ATOM3530 CB HIS 323S 11.577 25.075 12.358 1.00 0.00 −0.106 12.77 4.00 ATOM3531 HB1 HIS 323S 12.618 25.131 12.040 1.00 0.00 0.053 0.00 0.00 ATOM3532 HB2 HIS 323S 11.592 25.195 13.441 1.00 0.00 0.053 0.00 0.00 ATOM3533 CG HIS 323S 10.923 26.313 11.822 1.00 0.00 −0.050 7.26 0.60 ATOM3534 CD2 HIS 323S 10.432 27.410 12.448 1.00 0.00 −0.177 10.80 0.60 ATOM3535 HD2 HIS 323S 10.458 27.609 13.519 1.00 0.00 0.127 0.00 0.00 ATOM3536 ND1 HIS 323S 10.671 26.494 10.477 1.00 0.00 0.207 9.25 −17.40 ATOM3537 HD1 HIS 323S 10.925 25.833 9.729 1.00 0.00 0.393 0.00 0.00 ATOM3538 CE1 HIS 323S 10.052 27.649 10.299 1.00 0.00 −0.227 10.80 0.60 ATOM3539 HE1 HIS 323S 9.727 28.056 9.342 1.00 0.00 0.127 0.00 0.00 ATOM 3540NE2 HIS 323S 9.894 28.225 11.478 1.00 0.00 0.207 9.25 −17.40 ATOM 3541HE2 HIS 323S 9.441 29.135 11.644 1.00 0.00 0.393 0.00 0.00 ATOM 3542 CHIS 323S 11.392 22.543 12.658 1.00 0.00 0.396 9.82 4.00 ATOM 3543 O HIS323S 10.748 22.069 13.603 1.00 0.00 −0.396 8.17 −17.40 ATOM 3544 N GLY324 12.534 22.013 12.231 1.00 0.00 −0.650 9.00 −17.40 ATOM 3545 HN GLY324 13.053 22.467 11.467 1.00 0.00 0.440 0.00 0.00 ATOM 3546 CA GLY 32413.054 20.799 12.833 1.00 0.00 0.105 9.40 4.00 ATOM 3547 HA1 GLY 32413.786 20.403 12.129 1.00 0.00 0.053 0.00 0.00 ATOM 3548 HA2 GLY 32412.198 20.137 12.965 1.00 0.00 0.053 0.00 0.00 ATOM 3549 C GLY 32413.766 20.773 14.178 1.00 0.00 0.396 9.82 4.00 ATOM 3550 O GLY 32414.357 19.738 14.502 1.00 0.00 −0.396 8.17 −17.40 ATOM 3551 N GLN 32513.728 21.843 14.973 1.00 0.00 −0.650 9.00 −17.40 ATOM 3552 HN GLN 32513.209 22.688 14.693 1.00 0.00 0.440 0.00 0.00 ATOM 3553 CA GLN 32514.439 21.791 16.253 1.00 0.00 0.158 9.40 4.00 ATOM 3554 HA GLN 32515.457 21.450 16.067 1.00 0.00 0.053 0.00 0.00 ATOM 3555 CB GLN 32514.596 23.177 16.878 1.00 0.00 −0.106 12.77 4.00 ATOM 3556 HB1 GLN 32513.635 23.616 17.146 1.00 0.00 0.053 0.00 0.00 ATOM 3557 HB2 GLN 32515.084 23.878 16.201 1.00 0.00 0.053 0.00 0.00 ATOM 3558 CG GLN 32515.436 23.139 18.156 1.00 0.00 −0.106 12.77 4.00 ATOM 3559 HG1 GLN 32516.217 22.379 18.140 1.00 0.00 0.053 0.00 0.00 ATOM 3560 HG2 GLN 32514.853 22.930 19.053 1.00 0.00 0.053 0.00 0.00 ATOM 3561 CD GLN 32516.160 24.449 18.447 1.00 0.00 0.396 9.82 4.00 ATOM 3562 OE1 GLN 32515.533 25.478 18.719 1.00 0.00 −0.396 8.17 −17.40 ATOM 3563 NE2 GLN 32517.492 24.415 18.384 1.00 0.00 −0.879 13.25 −17.40 ATOM 3564 HE2 GLN 32517.974 23.534 18.153 1.00 0.00 0.440 0.00 0.00 ATOM 3565 HE2 GLN 32518.038 25.269 18.565 1.00 0.00 0.440 0.00 0.00 ATOM 3566 C GLN 32513.811 20.848 17.271 1.00 0.00 0.396 9.82 4.00 ATOM 3567 O GLN 32514.502 20.013 17.863 1.00 0.00 −0.396 8.17 −17.40 ATOM 3568 N PHE 32612.509 20.976 17.485 1.00 0.00 −0.650 9.00 −17.40 ATOM 3569 HN PHE 32611.976 21.696 16.977 1.00 0.00 0.440 0.00 0.00 ATOM 3570 CA PHE 32611.829 20.109 18.428 1.00 0.00 0.158 9.40 4.00 ATOM 3571 HA PHE 32612.285 20.212 19.412 1.00 0.00 0.053 0.00 0.00 ATOM 3572 CB PHE 32610.357 20.511 18.564 1.00 0.00 −0.106 12.77 4.00 ATOM 3573 HB1 PHE 3269.765 20.309 17.670 1.00 0.00 0.053 0.00 0.00 ATOM 3574 HB2 PHE 32610.211 21.572 18.767 1.00 0.00 0.053 0.00 0.00 ATOM 3575 CG PHE 3269.642 19.801 19.672 1.00 0.00 0.000 7.26 0.60 ATOM 3576 CD1 PHE 32610.205 19.736 20.947 1.00 0.00 −0.127 10.80 0.60 ATOM 3577 HD1 PHE 32611.155 20.233 21.140 1.00 0.00 0.127 0.00 0.00 ATOM 3578 CD2 PHE 3268.427 19.169 19.443 1.00 0.00 −0.127 10.80 0.60 ATOM 3579 HD2 PHE 3267.972 19.216 18.453 1.00 0.00 0.127 0.00 0.00 ATOM 3580 CE1 PHE 3269.576 19.050 21.968 1.00 0.00 −0.127 10.80 0.60 ATOM 3581 HE1 PHE 32610.028 19.005 22.958 1.00 0.00 0.127 0.00 0.00 ATOM 3582 CE2 PHE 3267.788 18.480 20.459 1.00 0.00 −0.127 10.80 0.60 ATOM 3583 HE2 PHE 3266.834 17.987 20.267 1.00 0.00 0.127 0.00 0.00 ATOM 3584 CZ PHE 326 8.36118.416 21.724 1.00 0.00 −0.127 10.80 0.60 ATOM 3585 HZ PHE 326 7.85917.870 22.523 1.00 0.00 0.127 0.00 0.00 ATOM 3586 C PHE 326 11.94618.659 17.964 1.00 0.00 0.396 9.82 4.00 ATOM 3587 O PHE 326 12.14717.757 18.786 1.00 0.00 −0.396 8.17 −17.40 ATOM 3588 N PHE 327 11.84718.437 16.653 1.00 0.00 −0.650 9.00 −17.40 ATOM 3589 HN PHE 327 11.68419.232 16.019 1.00 0.00 0.440 0.00 0.00 ATOM 3590 CA PHE 327 11.96417.086 16.092 1.00 0.00 0.158 9.40 4.00 ATOM 3591 HA PHE 327 11.27916.405 16.598 1.00 0.00 0.053 0.00 0.00 ATOM 3592 CB PHE 327 11.63317.061 14.584 1.00 0.00 −0.106 12.77 4.00 ATOM 3593 HB1 PHE 327 12.19317.794 14.004 1.00 0.00 0.053 0.00 0.00 ATOM 3594 HB2 PHE 327 10.58417.265 14.365 1.00 0.00 0.053 0.00 0.00 ATOM 3595 CG PHE 327 11.92315.726 13.923 1.00 0.00 0.000 7.26 0.60 ATOM 3596 CD1 PHE 327 10.92014.762 13.796 1.00 0.00 −0.127 10.80 0.60 ATOM 3597 HD1 PHE 327 9.90215.003 14.101 1.00 0.00 0.127 0.00 0.00 ATOM 3598 CD2 PHE 327 13.22215.402 13.519 1.00 0.00 −0.127 10.80 0.60 ATOM 3599 HD2 PHE 327 14.01116.148 13.606 1.00 0.00 0.127 0.00 0.00 ATOM 3600 CE1 PHE 327 11.20213.488 13.282 1.00 0.00 −0.127 10.80 0.60 ATOM 3601 HE1 PHE 327 10.40812.746 13.190 1.00 0.00 0.127 0.00 0.00 ATOM 3602 CE2 PHE 327 13.52614.135 13.004 1.00 0.00 −0.127 10.80 0.60 ATOM 3603 HE2 PHE 327 14.54413.898 12.696 1.00 0.00 0.127 0.00 0.00 ATOM 3604 CZ PHE 327 12.51213.171 12.886 1.00 0.00 −0.127 10.80 0.60 ATOM 3605 HZ PHE 327 12.74012.181 12.489 1.00 0.00 0.127 0.00 0.00 ATOM 3606 C PHE 327 13.38516.564 16.263 1.00 0.00 0.396 9.82 4.00 ATOM 3607 O PHE 327 13.59215.379 16.554 1.00 0.00 −0.396 8.17 −17.40 ATOM 3608 N ASP 328P 14.35817.453 16.073 1.00 0.00 −0.650 9.00 −17.40 ATOM 3609 HN ASP 328P 14.10618.430 15.866 1.00 0.00 0.440 0.00 0.00 ATOM 3610 CA ASP 328P 15.76617.090 16.148 1.00 0.00 0.158 9.40 4.00 ATOM 3611 HA ASP 328P 15.90716.173 15.575 1.00 0.00 0.053 0.00 0.00 ATOM 3612 CB ASP 328P 16.63718.167 15.483 1.00 0.00 −0.336 12.77 4.00 ATOM 3613 HB1 ASP 328P 17.62018.261 15.943 1.00 0.00 0.053 0.00 0.00 ATOM 3614 HB2 ASP 328P 16.19119.160 15.528 1.00 0.00 0.053 0.00 0.00 ATOM 3615 CG ASP 328P 16.89517.893 13.999 1.00 0.00 0.297 9.82 4.00 ATOM 3616 OD1 ASP 328P 16.76616.723 13.555 1.00 0.00 −0.534 8.17 −18.95 ATOM 3617 OD2 ASP 328P 17.25418.855 13.273 1.00 0.00 −0.534 8.17 −18.95 ATOM 3618 C ASP 328P 16.30616.834 17.545 1.00 0.00 0.396 9.82 4.00 ATOM 3619 O ASP 328P 17.20316.003 17.731 1.00 0.00 −0.396 8.17 −17.40 ATOM 3620 N GLN 329 15.76517.537 18.529 1.00 0.00 −0.650 9.00 −17.40 ATOM 3621 HN GLN 329 14.99418.192 18.333 1.00 0.00 0.440 0.00 0.00 ATOM 3622 CA GLN 329 16.26217.381 19.886 1.00 0.00 0.158 9.40 4.00 ATOM 3623 HA GLN 329 17.25816.943 19.836 1.00 0.00 0.053 0.00 0.00 ATOM 3624 CB GLN 329 16.41518.748 20.534 1.00 0.00 −0.106 12.77 4.00 ATOM 3625 HB1 GLN 329 16.65618.690 21.595 1.00 0.00 0.053 0.00 0.00 ATOM 3626 HB2 GLN 329 15.51119.353 20.468 1.00 0.00 0.053 0.00 0.00 ATOM 3627 CG GLN 329 17.51319.579 19.907 1.00 0.00 −0.106 12.77 4.00 ATOM 3628 HG1 GLN 329 17.25719.882 18.891 1.00 0.00 0.053 0.00 0.00 ATOM 3629 HG2 GLN 329 18.45219.029 19.852 1.00 0.00 0.053 0.00 0.00 ATOM 3630 CD GLN 329 17.77820.835 20.694 1.00 0.00 0.396 9.82 4.00 ATOM 3631 OE1 GLN 329 16.90021.690 20.827 1.00 0.00 −0.396 8.17 −17.40 ATOM 3632 NE2 GLN 329 18.98920.956 21.231 1.00 0.00 −0.879 13.25 −17.40 ATOM 3633 HE2 GLN 329 19.69020.214 21.092 1.00 0.00 0.440 0.00 0.00 ATOM 3634 HE2 GLN 329 19.22521.791 21.785 1.00 0.00 0.440 0.00 0.00 ATOM 3635 C GLN 329 15.41416.489 20.766 1.00 0.00 0.396 9.82 4.00 ATOM 3636 O GLN 329 15.85516.067 21.835 1.00 0.00 −0.396 8.17 −17.40 ATOM 3637 N HIS 330S 14.21216.172 20.308 1.00 0.00 −0.650 9.00 −17.40 ATOM 3638 HN HIS 330S 13.89716.513 19.388 1.00 0.00 0.440 0.00 0.00 ATOM 3639 CA HIS 330S 13.34615.339 21.118 1.00 0.00 0.158 9.40 4.00 ATOM 3640 HA HIS 330S 13.97314.821 21.843 1.00 0.00 0.053 0.00 0.00 ATOM 3641 CB HIS 330S 12.38716.225 21.908 1.00 0.00 −0.106 12.77 4.00 ATOM 3642 HB1 HIS 330S 11.74816.843 21.277 1.00 0.00 0.053 0.00 0.00 ATOM 3643 HB2 HIS 330S 12.89116.923 22.575 1.00 0.00 0.053 0.00 0.00 ATOM 3644 CG HIS 330S 11.44915.456 22.782 1.00 0.00 −0.050 7.26 0.60 ATOM 3645 CD2 HIS 330S 10.12715.184 22.649 1.00 0.00 −0.177 10.80 0.60 ATOM 3646 HD2 HIS 330S 9.47115.531 21.850 1.00 0.00 0.127 0.00 0.00 ATOM 3647 ND1 HIS 330S 11.86114.815 23.934 1.00 0.00 0.207 9.25 −17.40 ATOM 3648 HD1 HIS 330S 12.81814.828 24.314 1.00 0.00 0.393 0.00 0.00 ATOM 3649 CE1 HIS 330S 10.83314.181 24.472 1.00 0.00 −0.227 10.80 0.60 ATOM 3650 HE1 HIS 330S 10.85713.588 25.386 1.00 0.00 0.127 0.00 0.00 ATOM 3651 NE2 HIS 330S 9.76914.388 23.711 1.00 0.00 0.207 9.25 −17.40 ATOM 3652 HE2 HIS 330S 8.82514.013 23.886 1.00 0.00 0.393 0.00 0.00 ATOM 3653 C HIS 330S 12.53014.261 20.400 1.00 0.00 0.396 9.82 4.00 ATOM 3654 O HIS 330S 12.69413.069 20.667 1.00 0.00 −0.396 8.17 −17.40 ATOM 3655 N LEU 331 11.65714.687 19.490 1.00 0.00 −0.650 9.00 −17.40 ATOM 3656 HN LEU 331 11.60515.692 19.274 1.00 0.00 0.440 0.00 0.00 ATOM 3657 CA LEU 331 10.77713.769 18.795 1.00 0.00 0.158 9.40 4.00 ATOM 3658 HA LEU 331 10.08113.361 19.528 1.00 0.00 0.053 0.00 0.00 ATOM 3659 CB LEU 331 9.90114.529 17.798 1.00 0.00 −0.106 12.77 4.00 ATOM 3660 HB1 LEU 331 9.29113.794 17.272 1.00 0.00 0.053 0.00 0.00 ATOM 3661 HB2 LEU 331 10.56615.057 17.114 1.00 0.00 0.053 0.00 0.00 ATOM 3662 CG LEU 331 8.92815.581 18.359 1.00 0.00 −0.053 9.40 4.00 ATOM 3663 HG LEU 331 9.51216.310 18.920 1.00 0.00 0.053 0.00 0.00 ATOM 3664 CD1 LEU 331 8.22516.232 17.188 1.00 0.00 −0.159 16.15 4.00 ATOM 3665 HD1 LEU 331 7.52616.984 17.555 1.00 0.00 0.053 0.00 0.00 ATOM 3666 HD1 LEU 331 8.96116.706 16.539 1.00 0.00 0.053 0.00 0.00 ATOM 3667 HD1 LEU 331 7.67915.475 16.624 1.00 0.00 0.053 0.00 0.00 ATOM 3668 CD2 LEU 331 7.91314.967 19.305 1.00 0.00 −0.159 16.15 4.00 ATOM 3669 HD2 LEU 331 7.24615.744 19.677 1.00 0.00 0.053 0.00 0.00 ATOM 3670 HD2 LEU 331 7.33114.213 18.775 1.00 0.00 0.053 0.00 0.00 ATOM 3671 HD2 LEU 331 8.43114.501 20.143 1.00 0.00 0.053 0.00 0.00 ATOM 3672 C LEU 331 11.42012.582 18.100 1.00 0.00 0.396 9.82 4.00 ATOM 3673 O LEU 331 10.86711.480 18.147 1.00 0.00 −0.396 8.17 −17.40 ATOM 3674 N LYS 332S 12.57412.795 17.465 1.00 0.00 −0.650 9.00 −17.40 ATOM 3675 HN LYS 332S 13.00013.732 17.487 1.00 0.00 0.440 0.00 0.00 ATOM 3676 CA LYS 332S 13.24311.714 16.736 1.00 0.00 0.158 9.40 4.00 ATOM 3677 HA LYS 332S 12.58411.219 16.022 1.00 0.00 0.053 0.00 0.00 ATOM 3678 CB LYS 332S 14.42212.261 15.897 1.00 0.00 −0.106 12.77 4.00 ATOM 3679 HB1 LYS 332S 14.05813.106 15.313 1.00 0.00 0.053 0.00 0.00 ATOM 3680 HB2 LYS 332S 14.77211.461 15.243 1.00 0.00 0.053 0.00 0.00 ATOM 3681 CG LYS 332S 15.64612.757 16.724 1.00 0.00 −0.106 12.77 4.00 ATOM 3682 HG1 LYS 332S 16.07911.977 17.350 1.00 0.00 0.053 0.00 0.00 ATOM 3683 HG2 LYS 332S 15.39913.576 17.398 1.00 0.00 0.053 0.00 0.00 ATOM 3684 CD LYS 332S 16.81013.279 15.832 1.00 0.00 −0.106 12.77 4.00 ATOM 3685 HD1 LYS 332S 17.46213.945 16.396 1.00 0.00 0.053 0.00 0.00 ATOM 3686 HD2 LYS 332S 16.42413.830 14.974 1.00 0.00 0.053 0.00 0.00 ATOM 3687 CE LYS 332S 17.65212.125 15.310 1.00 0.00 0.099 12.77 4.00 ATOM 3688 HE1 LYS 332S 17.05011.551 14.604 1.00 0.00 0.053 0.00 0.00 ATOM 3689 HE2 LYS 332S 17.94511.503 16.156 1.00 0.00 0.053 0.00 0.00 ATOM 3690 NZ LYS 332S 18.90412.555 14.601 1.00 0.00 −0.045 13.25 −39.20 ATOM 3691 HZ1 LYS 332S19.418 11.723 14.278 1.00 0.00 0.280 0.00 0.00 ATOM 3692 HZ2 LYS 332S18.656 13.141 13.791 1.00 0.00 0.280 0.00 0.00 ATOM 3693 HZ3 LYS 332S19.496 13.095 15.247 1.00 0.00 0.280 0.00 0.00 ATOM 3694 C LYS 332S13.764 10.621 17.659 1.00 0.00 0.396 9.82 4.00 ATOM 3695 O LYS 332S14.106 9.541 17.201 1.00 0.00 −0.396 8.17 −17.40 ATOM 3696 N PHE 33313.824 10.893 18.955 1.00 0.00 −0.650 9.00 −17.40 ATOM 3697 HN PHE 33313.492 11.801 19.309 1.00 0.00 0.440 0.00 0.00 ATOM 3698 CA PHE 33314.363 9.897 19.879 1.00 0.00 0.158 9.40 4.00 ATOM 3699 HA PHE 33315.045 9.255 19.322 1.00 0.00 0.053 0.00 0.00 ATOM 3700 CB PHE 33315.223 10.592 20.943 1.00 0.00 −0.106 12.77 4.00 ATOM 3701 HB1 PHE 33315.616 9.900 21.687 1.00 0.00 0.053 0.00 0.00 ATOM 3702 HB2 PHE 33314.674 11.350 21.501 1.00 0.00 0.053 0.00 0.00 ATOM 3703 CG PHE 33316.416 11.292 20.362 1.00 0.00 0.000 7.26 0.60 ATOM 3704 CD1 PHE 33316.505 12.681 20.382 1.00 0.00 −0.127 10.80 0.60 ATOM 3705 HD1 PHE 33315.729 13.262 20.880 1.00 0.00 0.127 0.00 0.00 ATOM 3706 CD2 PHE 33317.420 10.556 19.726 1.00 0.00 −0.127 10.80 0.60 ATOM 3707 HD2 PHE 33317.361 9.467 19.711 1.00 0.00 0.127 0.00 0.00 ATOM 3708 CE1 PHE 33317.577 13.340 19.770 1.00 0.00 −0.127 10.80 0.60 ATOM 3709 HE1 PHE 33317.634 14.428 19.792 1.00 0.00 0.127 0.00 0.00 ATOM 3710 CE2 PHE 33318.498 11.197 19.109 1.00 0.00 −0.127 10.80 0.60 ATOM 3711 HE2 PHE 33319.275 10.613 18.615 1.00 0.00 0.127 0.00 0.00 ATOM 3712 CZ PHE 33318.571 12.600 19.131 1.00 0.00 −0.127 10.80 0.60 ATOM 3713 HZ PHE 33319.404 13.109 18.648 1.00 0.00 0.127 0.00 0.00 ATOM 3714 C PHE 33313.335 8.995 20.540 1.00 0.00 0.396 9.82 4.00 ATOM 3715 O PHE 333 13.7008.057 21.252 1.00 0.00 −0.396 8.17 −17.40 ATOM 3716 N ILE 334 12.0559.262 20.286 1.00 0.00 −0.650 9.00 −17.40 ATOM 3717 HN ILE 334 11.81510.052 19.670 1.00 0.00 0.440 0.00 0.00 ATOM 3718 CA ILE 334 10.9888.457 20.862 1.00 0.00 0.158 9.40 4.00 ATOM 3719 HA ILE 334 11.190 8.35121.928 1.00 0.00 0.053 0.00 0.00 ATOM 3720 CB ILE 334 9.624 9.176 20.7001.00 0.00 −0.053 9.40 4.00 ATOM 3721 HB ILE 334 9.401 9.368 19.650 1.000.00 0.053 0.00 0.00 ATOM 3722 CG2 ILE 334 8.493 8.340 21.264 1.00 0.00−0.159 16.15 4.00 ATOM 3723 HG2 ILE 334 7.549 8.870 21.135 1.00 0.000.053 0.00 0.00 ATOM 3724 HG2 ILE 334 8.447 7.386 20.737 1.00 0.00 0.0530.00 0.00 ATOM 3725 HG2 ILE 334 8.667 8.160 22.325 1.00 0.00 0.053 0.000.00 ATOM 3726 CG1 ILE 334 9.691 10.528 21.417 1.00 0.00 −0.106 12.774.00 ATOM 3727 HG1 ILE 334 8.694 10.970 21.404 1.00 0.00 0.053 0.00 0.00ATOM 3728 HG1 ILE 334 10.400 11.161 20.884 1.00 0.00 0.053 0.00 0.00ATOM 3729 CD1 ILE 334 10.142 10.456 22.871 1.00 0.00 −0.159 16.15 4.00ATOM 3730 HD1 ILE 334 10.159 11.459 23.296 1.00 0.00 0.053 0.00 0.00ATOM 3731 HD1 ILE 334 9.448 9.833 23.436 1.00 0.00 0.053 0.00 0.00 ATOM3732 HD1 ILE 334 11.141 10.023 22.921 1.00 0.00 0.053 0.00 0.00 ATOM3733 C ILE 334 11.000 7.101 20.162 1.00 0.00 0.396 9.82 4.00 ATOM 3734 OILE 334 10.825 7.015 18.941 1.00 0.00 −0.396 8.17 −17.40 ATOM 3735 N LYS335S 11.215 6.048 20.946 1.00 0.00 −0.650 9.00 −17.40 ATOM 3736 HN LYS335S 11.325 6.199 21.959 1.00 0.00 0.440 0.00 0.00 ATOM 3737 CA LYS 335S11.301 4.687 20.426 1.00 0.00 0.158 9.40 4.00 ATOM 3738 HA LYS 335S11.908 4.718 19.521 1.00 0.00 0.053 0.00 0.00 ATOM 3739 CB LYS 335S12.043 3.800 21.433 1.00 0.00 −0.106 12.77 4.00 ATOM 3740 HB1 LYS 335S11.533 3.711 22.392 1.00 0.00 0.053 0.00 0.00 ATOM 3741 HB2 LYS 335S13.043 4.158 21.674 1.00 0.00 0.053 0.00 0.00 ATOM 3742 CG LYS 335S12.240 2.362 20.951 1.00 0.00 −0.106 12.77 4.00 ATOM 3743 HG1 LYS 335S12.912 2.294 20.095 1.00 0.00 0.053 0.00 0.00 ATOM 3744 HG2 LYS 335S11.307 1.891 20.640 1.00 0.00 0.053 0.00 0.00 ATOM 3745 CD LYS 335S12.833 1.456 22.029 1.00 0.00 −0.106 12.77 4.00 ATOM 3746 HD1 LYS 335S12.154 1.362 22.876 1.00 0.00 0.053 0.00 0.00 ATOM 3747 HD2 LYS 335S13.777 1.855 22.398 1.00 0.00 0.053 0.00 0.00 ATOM 3748 CE LYS 335S13.098 0.052 21.480 1.00 0.00 0.099 12.77 4.00 ATOM 3749 HE1 LYS 335S12.172 −0.454 21.206 1.00 0.00 0.053 0.00 0.00 ATOM 3750 HE2 LYS 335S13.605 −0.577 22.211 1.00 0.00 0.053 0.00 0.00 ATOM 3751 NZ LYS 335S13.960 0.090 20.255 1.00 0.00 −0.045 13.25 −39.20 ATOM 3752 HZ1 LYS 335S14.116 −0.869 19.915 1.00 0.00 0.280 0.00 0.00 ATOM 3753 HZ2 LYS 335S13.491 0.641 19.522 1.00 0.00 0.280 0.00 0.00 ATOM 3754 HZ3 LYS 335S14.865 0.524 20.485 1.00 0.00 0.280 0.00 0.00 ATOM 3755 C LYS 335S 9.9863.992 20.045 1.00 0.00 0.396 9.82 4.00 ATOM 3756 O LYS 335S 8.993 4.02920.783 1.00 0.00 −0.396 8.17 −17.40 ATOM 3757 N LEU 336 9.998 3.33318.891 1.00 0.00 −0.650 9.00 −17.40 ATOM 3758 HN LEU 336 10.848 3.34418.310 1.00 0.00 0.440 0.00 0.00 ATOM 3759 CA LEU 336 8.826 2.593 18.4331.00 0.00 0.158 9.40 4.00 ATOM 3760 HA LEU 336 7.907 3.109 18.712 1.000.00 0.053 0.00 0.00 ATOM 3761 CB LEU 336 8.850 2.448 16.903 1.00 0.00−0.106 12.77 4.00 ATOM 3762 HB1 LEU 336 9.711 1.832 16.642 1.00 0.000.053 0.00 0.00 ATOM 3763 HB2 LEU 336 8.936 3.447 16.476 1.00 0.00 0.0530.00 0.00 ATOM 3764 CG LEU 336 7.618 1.790 16.250 1.00 0.00 −0.053 9.404.00 ATOM 3765 HG LEU 336 7.510 0.773 16.629 1.00 0.00 0.053 0.00 0.00ATOM 3766 CD1 LEU 336 6.381 2.597 16.592 1.00 0.00 −0.159 16.15 4.00ATOM 3767 HD1 LEU 336 5.507 2.135 16.132 1.00 0.00 0.053 0.00 0.00 ATOM3768 HD1 LEU 336 6.251 2.622 17.674 1.00 0.00 0.053 0.00 0.00 ATOM 3769HD1 LEU 336 6.494 3.613 16.216 1.00 0.00 0.053 0.00 0.00 ATOM 3770 CD2LEU 336 7.781 1.735 14.723 1.00 0.00 −0.159 16.15 4.00 ATOM 3771 HD2 LEU336 6.901 1.267 14.280 1.00 0.00 0.053 0.00 0.00 ATOM 3772 HD2 LEU 3367.889 2.746 14.332 1.00 0.00 0.053 0.00 0.00 ATOM 3773 HD2 LEU 336 8.6671.151 14.472 1.00 0.00 0.053 0.00 0.00 ATOM 3774 C LEU 336 8.790 1.20219.048 1.00 0.00 0.396 9.82 4.00 ATOM 3775 O LEU 336 9.768 0.445 18.9541.00 0.00 −0.396 8.17 −17.40 ATOM 3776 N ASN 337 7.674 0.845 19.676 1.000.00 −0.650 9.00 −17.40 ATOM 3777 HN ASN 337 6.899 1.517 19.771 1.000.00 0.440 0.00 0.00 ATOM 3778 CA ASN 337 7.546 −0.494 20.228 1.00 0.000.158 9.40 4.00 ATOM 3779 HA ASN 337 8.322 −0.676 20.970 1.00 0.00 0.0530.00 0.00 ATOM 3780 CB ASN 337 6.190 −0.674 20.913 1.00 0.00 −0.10612.77 4.00 ATOM 3781 HB1 ASN 337 5.362 −0.540 20.216 1.00 0.00 0.0530.00 0.00 ATOM 3782 HB2 ASN 337 6.044 0.043 21.720 1.00 0.00 0.053 0.000.00 ATOM 3783 CG ASN 337 6.043 −2.045 21.512 1.00 0.00 0.396 9.82 4.00ATOM 3784 OD1 ASN 337 6.814 −2.433 22.392 1.00 0.00 −0.396 8.17 −17.40ATOM 3785 ND2 ASN 337 5.064 −2.798 21.040 1.00 0.00 −0.879 13.25 −17.40ATOM 3786 HD2 ASN 337 4.442 −2.433 20.304 1.00 0.00 0.440 0.00 0.00 ATOM3787 HD2 ASN 337 4.922 −3.749 21.408 1.00 0.00 0.440 0.00 0.00 ATOM 3788C ASN 337 7.677 −1.546 19.121 1.00 0.00 0.396 9.82 4.00 ATOM 3789 O ASN337 7.123 −1.387 18.026 1.00 0.00 −0.396 8.17 −17.40 ATOM 3790 N GLN 3388.401 −2.622 19.417 1.00 0.00 −0.650 9.00 −17.40 ATOM 3791 HN GLN 3388.827 −2.695 20.351 1.00 0.00 0.440 0.00 0.00 ATOM 3792 CA GLN 338 8.609−3.700 18.458 1.00 0.00 0.158 9.40 4.00 ATOM 3793 HA GLN 338 8.149−3.497 17.490 1.00 0.00 0.053 0.00 0.00 ATOM 3794 CB GLN 338 10.105−3.885 18.188 1.00 0.00 −0.106 12.77 4.00 ATOM 3795 HB1 GLN 338 10.230−4.740 17.524 1.00 0.00 0.053 0.00 0.00 ATOM 3796 HB2 GLN 338 10.606−4.061 19.139 1.00 0.00 0.053 0.00 0.00 ATOM 3797 CG GLN 338 10.774−2.681 17.526 1.00 0.00 −0.106 12.77 4.00 ATOM 3798 HG1 GLN 338 11.845−2.822 17.383 1.00 0.00 0.053 0.00 0.00 ATOM 3799 HG2 GLN 338 10.664−1.767 18.110 1.00 0.00 0.053 0.00 0.00 ATOM 3800 CD GLN 338 10.200−2.376 16.150 1.00 0.00 0.396 9.82 4.00 ATOM 3801 OE1 GLN 338 10.590−1.397 15.503 1.00 0.00 −0.396 8.17 −17.40 ATOM 3802 NE2 GLN 338 9.272−3.215 15.694 1.00 0.00 −0.879 13.25 −17.40 ATOM 3803 HE2 GLN 338 8.977−4.018 16.267 1.00 0.00 0.440 0.00 0.00 ATOM 3804 HE2 GLN 338 8.848−3.060 14.767 1.00 0.00 0.440 0.00 0.00 ATOM 3805 C GLN 338 8.028 −5.02918.931 1.00 0.00 0.396 9.82 4.00 ATOM 3806 O GLN 338 7.795 −5.922 18.1281.00 0.00 −0.396 8.17 −17.40 ATOM 3807 N GLN 339 7.805 −5.166 20.2351.00 0.00 −0.650 9.00 −17.40 ATOM 3808 HN GLN 339 8.011 −4.385 20.8741.00 0.00 0.440 0.00 0.00 ATOM 3809 CA GLN 339 7.269 −6.417 20.766 1.000.00 0.158 9.40 4.00 ATOM 3810 HA GLN 339 7.557 −7.250 20.125 1.00 0.000.053 0.00 0.00 ATOM 3811 CB GLN 339 7.841 −6.712 22.158 1.00 0.00−0.106 12.77 4.00 ATOM 3812 HB1 GLN 339 7.588 −5.934 22.879 1.00 0.000.053 0.00 0.00 ATOM 3813 HB2 GLN 339 8.928 −6.787 22.148 1.00 0.000.053 0.00 0.00 ATOM 3814 CG GLN 339 7.316 −8.026 22.729 1.00 0.00−0.106 12.77 4.00 ATOM 3815 HG1 GLN 339 7.538 −8.895 22.110 1.00 0.000.053 0.00 0.00 ATOM 3816 HG2 GLN 339 6.234 −8.047 22.860 1.00 0.000.053 0.00 0.00 ATOM 3817 CD GLN 339 7.880 −8.369 24.096 1.00 0.00 0.3969.82 4.00 ATOM 3818 OE1 GLN 339 7.400 −9.302 24.753 1.00 0.00 −0.3968.17 −17.40 ATOM 3819 NE2 GLN 339 8.903 −7.628 24.533 1.00 0.00 −0.87913.25 −17.40 ATOM 3820 HE2 GLN 339 9.269 −6.861 23.950 1.00 0.00 0.4400.00 0.00 ATOM 3821 HE2 GLN 339 9.325 −7.823 25.452 1.00 0.00 0.440 0.000.00 ATOM 3822 C GLN 339 5.749 −6.350 20.830 1.00 0.00 0.396 9.82 4.00ATOM 3823 O GLN 339 5.180 −5.503 21.522 1.00 0.00 −0.396 8.17 −17.40ATOM 3824 N PHE 340 5.105 −7.238 20.079 1.00 0.00 −0.650 9.00 −17.40ATOM 3825 HN PHE 340 5.649 −7.918 19.529 1.00 0.00 0.440 0.00 0.00 ATOM3826 CA PHE 340 3.651 −7.275 20.013 1.00 0.00 0.158 9.40 4.00 ATOM 3827HA PHE 340 3.230 −6.304 19.749 1.00 0.00 0.053 0.00 0.00 ATOM 3828 CBPHE 340 3.183 −8.262 18.931 1.00 0.00 −0.106 12.77 4.00 ATOM 3829 HB1PHE 340 3.428 −9.299 19.158 1.00 0.00 0.053 0.00 0.00 ATOM 3830 HB2 PHE340 3.622 −8.069 17.952 1.00 0.00 0.053 0.00 0.00 ATOM 3831 CG PHE 3401.698 −8.243 18.712 1.00 0.00 0.000 7.26 0.60 ATOM 3832 CD1 PHE 3401.146 −7.481 17.688 1.00 0.00 −0.127 10.80 0.60 ATOM 3833 HD1 PHE 3401.804 −6.950 17.000 1.00 0.00 0.127 0.00 0.00 ATOM 3834 CD2 PHE 3400.847 −8.923 19.579 1.00 0.00 −0.127 10.80 0.60 ATOM 3835 HD2 PHE 3401.266 −9.530 20.381 1.00 0.00 0.127 0.00 0.00 ATOM 3836 CE1 PHE 340−0.233 −7.385 17.527 1.00 0.00 −0.127 10.80 0.60 ATOM 3837 HE1 PHE 340−0.649 −6.783 16.719 1.00 0.00 0.127 0.00 0.00 ATOM 3838 CE2 PHE 340−0.542 −8.834 19.431 1.00 0.00 −0.127 10.80 0.60 ATOM 3839 HE2 PHE 340−1.200 −9.367 20.117 1.00 0.00 0.127 0.00 0.00 ATOM 3840 CZ PHE 340−1.080 −8.063 18.406 1.00 0.00 −0.127 10.80 0.60 ATOM 3841 HZ PHE 340−2.161 −7.988 18.289 1.00 0.00 0.127 0.00 0.00 ATOM 3842 C PHE 340 3.030−7.680 21.347 1.00 0.00 0.396 9.82 4.00 ATOM 3843 O PHE 340 3.331 −8.74121.878 1.00 0.00 −0.396 8.17 −17.40 ATOM 3844 N VAL 341 2.166 −6.82721.883 1.00 0.00 −0.650 9.00 −17.40 ATOM 3845 HN VAL 341 1.971 −5.93621.404 1.00 0.00 0.440 0.00 0.00 ATOM 3846 CA VAL 341 1.487 −7.12923.138 1.00 0.00 0.158 9.40 4.00 ATOM 3847 HA VAL 341 1.967 −8.01723.549 1.00 0.00 0.053 0.00 0.00 ATOM 3848 CB VAL 341 1.576 −5.94724.116 1.00 0.00 −0.053 9.40 4.00 ATOM 3849 HB VAL 341 1.211 −5.04123.631 1.00 0.00 0.053 0.00 0.00 ATOM 3850 CG1 VAL 341 0.729 −6.23425.345 1.00 0.00 −0.159 16.15 4.00 ATOM 3851 HG1 VAL 341 0.794 −5.39326.036 1.00 0.00 0.053 0.00 0.00 ATOM 3852 HG1 VAL 341 −0.309 −6.37725.046 1.00 0.00 0.053 0.00 0.00 ATOM 3853 HG1 VAL 341 1.093 −7.13625.835 1.00 0.00 0.053 0.00 0.00 ATOM 3854 CG2 VAL 341 3.035 −5.70324.518 1.00 0.00 −0.159 16.15 4.00 ATOM 3855 HG2 VAL 341 3.085 −4.86325.211 1.00 0.00 0.053 0.00 0.00 ATOM 3856 HG2 VAL 341 3.433 −6.59524.999 1.00 0.00 0.053 0.00 0.00 ATOM 3857 HG2 VAL 341 3.624 −5.47623.629 1.00 0.00 0.053 0.00 0.00 ATOM 3858 C VAL 341 0.012 −7.378 22.7941.00 0.00 0.396 9.82 4.00 ATOM 3859 O VAL 341 −0.620 −6.554 22.117 1.000.00 −0.396 8.17 −17.40 ATOM 3860 N PRO 342 −0.547 −8.521 23.228 1.000.00 −0.422 9.00 −17.40 ATOM 3861 CD PRO 342 0.078 −9.643 23.967 1.000.00 0.105 12.77 4.00 ATOM 3862 HD1 PRO 342 0.559 −9.293 24.880 1.000.00 0.053 0.00 0.00 ATOM 3863 HD2 PRO 342 0.836 −10.139 23.361 1.000.00 0.053 0.00 0.00 ATOM 3864 CA PRO 342 −1.958 −8.806 22.925 1.00 0.000.158 9.40 4.00 ATOM 3865 HA PRO 342 −2.200 −8.489 21.910 1.00 0.000.053 0.00 0.00 ATOM 3866 CB PRO 342 −2.044 −10.329 23.092 1.00 0.00−0.106 12.77 4.00 ATOM 3867 HB1 PRO 342 −1.705 −10.845 22.193 1.00 0.000.053 0.00 0.00 ATOM 3868 HB2 PRO 342 −3.067 −10.648 23.290 1.00 0.000.053 0.00 0.00 ATOM 3869 CG PRO 342 −1.135 −10.575 24.265 1.00 0.00−0.106 12.77 4.00 ATOM 3870 HG1 PRO 342 −0.839 −11.622 24.320 1.00 0.000.053 0.00 0.00 ATOM 3871 HG2 PRO 342 −1.625 −10.317 25.203 1.00 0.000.053 0.00 0.00 ATOM 3872 C PRO 342 −2.878 −8.058 23.902 1.00 0.00 0.3969.82 4.00 ATOM 3873 O PRO 342 −3.560 −8.677 24.725 1.00 0.00 −0.396 8.17−17.40 ATOM 3874 N PHE 343 −2.892 −6.730 23.809 1.00 0.00 −0.650 9.00−17.40 ATOM 3875 HN PHE 343 −2.307 −6.266 23.098 1.00 0.00 0.440 0.000.00 ATOM 3876 CA PHE 343 −3.722 −5.917 24.697 1.00 0.00 0.158 9.40 4.00ATOM 3877 HA PHE 343 −3.292 −5.953 25.698 1.00 0.00 0.053 0.00 0.00 ATOM3878 CB PHE 343 −3.718 −4.443 24.283 1.00 0.00 −0.106 12.77 4.00 ATOM3879 HB1 PHE 343 −4.465 −3.918 24.878 1.00 0.00 0.053 0.00 0.00 ATOM3880 HB2 PHE 343 −3.962 −4.384 23.222 1.00 0.00 0.053 0.00 0.00 ATOM3881 CG PHE 343 −2.392 −3.743 24.489 1.00 0.00 0.000 7.26 0.60 ATOM 3882CD1 PHE 343 −1.545 −3.501 23.414 1.00 0.00 −0.127 10.80 0.60 ATOM 3883HD1 PHE 343 −1.801 −3.890 22.428 1.00 0.00 0.127 0.00 0.00 ATOM 3884 CD2PHE 343 −2.042 −3.250 25.740 1.00 0.00 −0.127 10.80 0.60 ATOM 3885 HD2PHE 343 −2.692 −3.440 26.593 1.00 0.00 0.127 0.00 0.00 ATOM 3886 CE1 PHE343 −0.371 −2.766 23.581 1.00 0.00 −0.127 10.80 0.60 ATOM 3887 HE1 PHE343 0.283 −2.579 22.729 1.00 0.00 0.127 0.00 0.00 ATOM 3888 CE2 PHE 343−0.874 −2.517 25.919 1.00 0.00 −0.127 10.80 0.60 ATOM 3889 HE2 PHE 343−0.615 −2.135 26.907 1.00 0.00 0.127 0.00 0.00 ATOM 3890 CZ PHE 343−0.038 −2.271 24.839 1.00 0.00 −0.127 10.80 0.60 ATOM 3891 HZ PHE 3430.875 −1.692 24.975 1.00 0.00 0.127 0.00 0.00 ATOM 3892 C PHE 343 −5.157−6.382 24.794 1.00 0.00 0.396 9.82 4.00 ATOM 3893 O PHE 343 −5.749−6.270 25.866 1.00 0.00 −0.396 8.17 −17.40 ATOM 3894 N THR 344 −5.731−6.889 23.699 1.00 0.00 −0.650 9.00 −17.40 ATOM 3895 HN THR 344 −5.205−6.943 22.815 1.00 0.00 0.440 0.00 0.00 ATOM 3896 CA THR 344 −7.123−7.370 23.767 1.00 0.00 0.158 9.40 4.00 ATOM 3897 HA THR 344 −7.815−6.608 24.125 1.00 0.00 0.053 0.00 0.00 ATOM 3898 CB THR 344 −7.717−7.720 22.359 1.00 0.00 0.060 9.40 4.00 ATOM 3899 HB THR 344 −8.760−8.020 22.450 1.00 0.00 0.053 0.00 0.00 ATOM 3900 OG1 THR 344 −7.002−8.809 21.770 1.00 0.00 −0.537 11.04 −17.40 ATOM 3901 HG1 THR 344 −7.569−9.226 21.019 1.00 0.00 0.424 0.00 0.00 ATOM 3902 CG2 THR 344 −7.641−6.508 21.432 1.00 0.00 −0.159 16.15 4.00 ATOM 3903 HG2 THR 344 −8.057−6.767 20.458 1.00 0.00 0.053 0.00 0.00 ATOM 3904 HG2 THR 344 −8.210−5.684 21.862 1.00 0.00 0.053 0.00 0.00 ATOM 3905 HG2 THR 344 −6.600−6.205 21.312 1.00 0.00 0.053 0.00 0.00 ATOM 3906 C THR 344 −7.292−8.574 24.710 1.00 0.00 0.396 9.82 4.00 ATOM 3907 O THR 344 −8.417−8.904 25.103 1.00 0.00 −0.396 8.17 −17.40 ATOM 3908 N GLN 345 −6.187−9.212 25.101 1.00 0.00 −0.650 9.00 −17.40 ATOM 3909 HN GLN 345 −5.269−8.899 24.753 1.00 0.00 0.440 0.00 0.00 ATOM 3910 CA GLN 345 −6.262−10.356 26.022 1.00 0.00 0.158 9.40 4.00 ATOM 3911 HA GLN 345 −7.256−10.801 26.051 1.00 0.00 0.053 0.00 0.00 ATOM 3912 CB GLN 345 −5.293−11.469 25.600 1.00 0.00 −0.106 12.77 4.00 ATOM 3913 HB1 GLN 345 −5.374−12.273 26.331 1.00 0.00 0.053 0.00 0.00 ATOM 3914 HB2 GLN 345 −4.288−11.045 25.589 1.00 0.00 0.053 0.00 0.00 ATOM 3915 CG GLN 345 −5.522−12.109 24.207 1.00 0.00 −0.106 12.77 4.00 ATOM 3916 HG1 GLN 345 −5.513−11.358 23.416 1.00 0.00 0.053 0.00 0.00 ATOM 3917 HG2 GLN 345 −6.481−12.623 24.157 1.00 0.00 0.053 0.00 0.00 ATOM 3918 CD GLN 345 −4.432−13.137 23.875 1.00 0.00 0.396 9.82 4.00 ATOM 3919 OE1 GLN 345 −3.378−13.155 24.511 1.00 0.00 −0.396 8.17 −17.40 ATOM 3920 NE2 GLN 345 −4.680−13.984 22.867 1.00 0.00 −0.879 13.25 −17.40 ATOM 3921 HE2 GLN 345−5.575 −13.934 22.361 1.00 0.00 0.440 0.00 0.00 ATOM 3922 HE2 GLN 345−3.974 −14.684 22.598 1.00 0.00 0.440 0.00 0.00 ATOM 3923 C GLN 345−5.917 −9.965 27.476 1.00 0.00 0.396 9.82 4.00 ATOM 3924 O GLN 345−5.904 −10.814 28.360 1.00 0.00 −0.396 8.17 −17.40 ATOM 3925 N LEU 346−5.628 −8.694 27.725 1.00 0.00 −0.650 9.00 −17.40 ATOM 3926 HN LEU 346−5.670 −8.009 26.957 1.00 0.00 0.440 0.00 0.00 ATOM 3927 CA LEU 346−5.248 −8.240 29.072 1.00 0.00 0.158 9.40 4.00 ATOM 3928 HA LEU 346−4.931 −9.108 29.650 1.00 0.00 0.053 0.00 0.00 ATOM 3929 CB LEU 346−4.096 −7.244 28.965 1.00 0.00 −0.106 12.77 4.00 ATOM 3930 HB1 LEU 346−3.621 −7.019 29.920 1.00 0.00 0.053 0.00 0.00 ATOM 3931 HB2 LEU 346−4.390 −6.274 28.562 1.00 0.00 0.053 0.00 0.00 ATOM 3932 CG LEU 346−2.958 −7.716 28.061 1.00 0.00 −0.053 9.40 4.00 ATOM 3933 HG LEU 346−3.326 −7.899 27.051 1.00 0.00 0.053 0.00 0.00 ATOM 3934 CD1 LEU 346−1.855 −6.653 27.992 1.00 0.00 −0.159 16.15 4.00 ATOM 3935 HD1 LEU 346−1.051 −7.003 27.344 1.00 0.00 0.053 0.00 0.00 ATOM 3936 HD1 LEU 346−2.266 −5.727 27.590 1.00 0.00 0.053 0.00 0.00 ATOM 3937 HD1 LEU 346−1.461 −6.471 28.992 1.00 0.00 0.053 0.00 0.00 ATOM 3938 CD2 LEU 346−2.405 −9.008 28.618 1.00 0.00 −0.159 16.15 4.00 ATOM 3939 HD2 LEU 346−1.591 −9.358 27.983 1.00 0.00 0.053 0.00 0.00 ATOM 3940 HD2 LEU 346−2.030 −8.838 29.627 1.00 0.00 0.053 0.00 0.00 ATOM 3941 HD2 LEU 346−3.193 −9.759 28.645 1.00 0.00 0.053 0.00 0.00 ATOM 3942 C LEU 346−6.368 −7.560 29.834 1.00 0.00 0.396 9.82 4.00 ATOM 3943 O LEU 346−7.310 −7.048 29.235 1.00 0.00 −0.396 8.17 −17.40 ATOM 3944 N ASP 347P−6.243 −7.505 31.157 1.00 0.00 −0.650 9.00 −17.40 ATOM 3945 HN ASP 347P−5.424 −7.936 31.610 1.00 0.00 0.440 0.00 0.00 ATOM 3946 CA ASP 347P−7.252 −6.841 31.971 1.00 0.00 0.158 9.40 4.00 ATOM 3947 HA ASP 347P−8.193 −6.923 31.427 1.00 0.00 0.053 0.00 0.00 ATOM 3948 CB ASP 347P−7.352 −7.510 33.346 1.00 0.00 −0.336 12.77 4.00 ATOM 3949 HB1 ASP 347P−6.427 −7.435 33.919 1.00 0.00 0.053 0.00 0.00 ATOM 3950 HB2 ASP 347P−7.580 −8.573 33.281 1.00 0.00 0.053 0.00 0.00 ATOM 3951 CG ASP 347P−8.439 −6.899 34.220 1.00 0.00 0.297 9.82 4.00 ATOM 3952 OD1 ASP 347P−8.914 −5.785 33.900 1.00 0.00 −0.534 8.17 −18.95 ATOM 3953 OD2 ASP 347P−8.814 −7.542 35.238 1.00 0.00 −0.534 8.17 −18.95 ATOM 3954 C ASP 347P−6.797 −5.382 32.128 1.00 0.00 0.396 9.82 4.00 ATOM 3955 O ASP 347P−5.851 −5.100 32.859 1.00 0.00 −0.396 8.17 −17.40 ATOM 3956 N LEU 348−7.446 −4.456 31.425 1.00 0.00 −0.650 9.00 −17.40 ATOM 3957 HN LEU 348−8.226 −4.733 30.813 1.00 0.00 0.440 0.00 0.00 ATOM 3958 CA LEU 348−7.062 −3.056 31.513 1.00 0.00 0.158 9.40 4.00 ATOM 3959 HA LEU 348−6.044 −2.915 31.878 1.00 0.00 0.053 0.00 0.00 ATOM 3960 CB LEU 348−7.092 −2.417 30.112 1.00 0.00 −0.106 12.77 4.00 ATOM 3961 HB1 LEU 348−6.747 −1.383 30.099 1.00 0.00 0.053 0.00 0.00 ATOM 3962 HB2 LEU 348−8.087 −2.392 29.668 1.00 0.00 0.053 0.00 0.00 ATOM 3963 CG LEU 348−6.212 −3.148 29.089 1.00 0.00 −0.053 9.40 4.00 ATOM 3964 HG LEU 348−6.559 −4.172 28.955 1.00 0.00 0.053 0.00 0.00 ATOM 3965 CD1 LEU 348−6.265 −2.421 27.714 1.00 0.00 −0.159 16.15 4.00 ATOM 3966 HD1 LEU 348−5.636 −2.950 26.998 1.00 0.00 0.053 0.00 0.00 ATOM 3967 HD1 LEU 348−7.292 −2.403 27.351 1.00 0.00 0.053 0.00 0.00 ATOM 3968 HD1 LEU 348−5.903 −1.399 27.828 1.00 0.00 0.053 0.00 0.00 ATOM 3969 CD2 LEU 348−4.788 −3.231 29.631 1.00 0.00 −0.159 16.15 4.00 ATOM 3970 HD2 LEU 348−4.154 −3.749 28.911 1.00 0.00 0.053 0.00 0.00 ATOM 3971 HD2 LEU 348−4.402 −2.225 29.796 1.00 0.00 0.053 0.00 0.00 ATOM 3972 HD2 LEU 348−4.788 −3.778 30.573 1.00 0.00 0.053 0.00 0.00 ATOM 3973 C LEU 348−7.954 −2.250 32.454 1.00 0.00 0.396 9.82 4.00 ATOM 3974 O LEU 348−8.040 −1.030 32.329 1.00 0.00 −0.396 8.17 −17.40 ATOM 3975 N SER 349−8.613 −2.918 33.395 1.00 0.00 −0.650 9.00 −17.40 ATOM 3976 HN SER 349−8.502 −3.938 33.475 1.00 0.00 0.440 0.00 0.00 ATOM 3977 CA SER 349−9.497 −2.202 34.319 1.00 0.00 0.158 9.40 4.00 ATOM 3978 HA SER 349−10.212 −1.568 33.795 1.00 0.00 0.053 0.00 0.00 ATOM 3979 CB SER 349−10.348 −3.186 35.134 1.00 0.00 0.007 12.77 4.00 ATOM 3980 HB1 SER 349−10.967 −3.802 34.482 1.00 0.00 0.053 0.00 0.00 ATOM 3981 HB2 SER 349−11.010 −2.658 35.820 1.00 0.00 0.053 0.00 0.00 ATOM 3982 OG SER 349−9.534 −4.050 35.900 1.00 0.00 −0.537 11.04 −17.40 ATOM 3983 HG SER 349−9.929 −4.146 36.846 1.00 0.00 0.424 0.00 0.00 ATOM 3984 C SER 349−8.722 −1.295 35.269 1.00 0.00 0.396 9.82 4.00 ATOM 3985 O SER 349−9.303 −0.426 35.921 1.00 0.00 −0.396 8.17 −17.40 ATOM 3986 N TYR 350−7.416 −1.506 35.363 1.00 0.00 −0.650 9.00 −17.40 ATOM 3987 HN TYR 350−6.979 −2.258 34.811 1.00 0.00 0.440 0.00 0.00 ATOM 3988 CA TYR 350−6.591 −0.680 36.243 1.00 0.00 0.158 9.40 4.00 ATOM 3989 HA TYR 350−6.990 −0.650 37.256 1.00 0.00 0.053 0.00 0.00 ATOM 3990 CB TYR 350−5.181 −1.292 36.378 1.00 0.00 −0.106 12.77 4.00 ATOM 3991 HB1 TYR 350−5.296 −2.341 36.649 1.00 0.00 0.053 0.00 0.00 ATOM 3992 HB2 TYR 350−4.650 −0.743 37.156 1.00 0.00 0.053 0.00 0.00 ATOM 3993 CG TYR 350−4.316 −1.246 35.132 1.00 0.00 0.000 7.26 0.60 ATOM 3994 CD1 TYR 350−3.343 −0.252 34.962 1.00 0.00 −0.127 10.80 0.60 ATOM 3995 HD1 TYR 350−3.240 0.528 35.715 1.00 0.00 0.127 0.00 0.00 ATOM 3996 CE1 TYR 350−2.503 −0.240 33.850 1.00 0.00 −0.127 10.80 0.60 ATOM 3997 HE1 TYR 350−1.747 0.538 33.744 1.00 0.00 0.127 0.00 0.00 ATOM 3998 CD2 TYR 350−4.431 −2.223 34.140 1.00 0.00 −0.127 10.80 0.60 ATOM 3999 HD2 TYR 350−5.181 −3.007 34.245 1.00 0.00 0.127 0.00 0.00 ATOM 4000 CE2 TYR 350−3.594 −2.213 33.005 1.00 0.00 −0.127 10.80 0.60 ATOM 4001 HE2 TYR 350−3.703 −2.977 32.235 1.00 0.00 0.127 0.00 0.00 ATOM 4002 CZ TYR 350−2.632 −1.226 32.874 1.00 0.00 0.026 7.26 0.60 ATOM 4003 OH TYR 350−1.776 −1.247 31.788 1.00 0.00 −0.451 10.94 −17.40 ATOM 4004 HH TYR 350−1.577 −0.281 31.487 1.00 0.00 0.424 0.00 0.00 ATOM 4005 C TYR 350−6.508 0.773 35.743 1.00 0.00 0.396 9.82 4.00 ATOM 4006 O TYR 350 −6.1121.667 36.501 1.00 0.00 −0.396 8.17 −17.40 ATOM 4007 N LEU 351 −6.8891.005 34.479 1.00 0.00 −0.650 9.00 −17.40 ATOM 4008 HN LEU 351 −7.2100.217 33.897 1.00 0.00 0.440 0.00 0.00 ATOM 4009 CA LEU 351 −6.859 2.34733.909 1.00 0.00 0.158 9.40 4.00 ATOM 4010 HA LEU 351 −6.003 2.87734.328 1.00 0.00 0.053 0.00 0.00 ATOM 4011 CB LEU 351 −6.638 2.27632.390 1.00 0.00 −0.106 12.77 4.00 ATOM 4012 HB1 LEU 351 −6.818 3.26931.980 1.00 0.00 0.053 0.00 0.00 ATOM 4013 HB2 LEU 351 −7.343 1.55031.984 1.00 0.00 0.053 0.00 0.00 ATOM 4014 CG LEU 351 −5.242 1.84931.924 1.00 0.00 −0.053 9.40 4.00 ATOM 4015 HG LEU 351 −4.959 0.92432.428 1.00 0.00 0.053 0.00 0.00 ATOM 4016 CD1 LEU 351 −5.260 1.62230.405 1.00 0.00 −0.159 16.15 4.00 ATOM 4017 HD1 LEU 351 −4.268 1.31830.070 1.00 0.00 0.053 0.00 0.00 ATOM 4018 HD1 LEU 351 −5.979 0.84030.162 1.00 0.00 0.053 0.00 0.00 ATOM 4019 HD1 LEU 351 −5.544 2.54629.902 1.00 0.00 0.053 0.00 0.00 ATOM 4020 CD2 LEU 351 −4.216 2.94032.294 1.00 0.00 −0.159 16.15 4.00 ATOM 4021 HD2 LEU 351 −3.223 2.63431.961 1.00 0.00 0.053 0.00 0.00 ATOM 4022 HD2 LEU 351 −4.489 3.87631.807 1.00 0.00 0.053 0.00 0.00 ATOM 4023 HD2 LEU 351 −4.209 3.08133.374 1.00 0.00 0.053 0.00 0.00 ATOM 4024 C LEU 351 −8.108 3.184 34.1941.00 0.00 0.396 9.82 4.00 ATOM 4025 O LEU 351 −8.130 4.389 33.921 1.000.00 −0.396 8.17 −17.40 ATOM 4026 N GLN 352 −9.156 2.555 34.709 1.000.00 −0.650 9.00 −17.40 ATOM 4027 HN GLN 352 −9.111 1.540 34.879 1.000.00 0.440 0.00 0.00 ATOM 4028 CA GLN 352 −10.371 3.293 35.035 1.00 0.000.158 9.40 4.00 ATOM 4029 HA GLN 352 −10.659 3.851 34.144 1.00 0.000.053 0.00 0.00 ATOM 4030 CB GLN 352 −11.488 2.340 35.450 1.00 0.00−0.106 12.77 4.00 ATOM 4031 HB1 GLN 352 −12.335 2.935 35.790 1.00 0.000.053 0.00 0.00 ATOM 4032 HB2 GLN 352 −11.114 1.706 36.255 1.00 0.000.053 0.00 0.00 ATOM 4033 CG GLN 352 −11.983 1.429 34.342 1.00 0.00−0.106 12.77 4.00 ATOM 4034 HG1 GLN 352 −11.162 1.003 33.764 1.00 0.000.053 0.00 0.00 ATOM 4035 HG2 GLN 352 −12.624 1.955 33.635 1.00 0.000.053 0.00 0.00 ATOM 4036 CD GLN 352 −12.792 0.260 34.882 1.00 0.000.396 9.82 4.00 ATOM 4037 OE1 GLN 352 −13.401 −0.495 34.118 1.00 0.00−0.396 8.17 −17.40 ATOM 4038 NE2 GLN 352 −12.798 0.100 36.206 1.00 0.00−0.879 13.25 −17.40 ATOM 4039 HE2 GLN 352 −12.275 0.754 36.806 1.00 0.000.440 0.00 0.00 ATOM 4040 HE2 GLN 352 −13.325 −0.677 36.628 1.00 0.000.440 0.00 0.00 ATOM 4041 C GLN 352 −10.039 4.222 36.195 1.00 0.00 0.3969.82 4.00 ATOM 4042 O GLN 352 −9.312 3.853 37.127 1.00 0.00 −0.396 8.17−17.40 ATOM 4043 N GLN 353 −10.588 5.427 36.130 1.00 0.00 −0.650 9.00−17.40 ATOM 4044 HN GLN 353 −11.208 5.640 35.336 1.00 0.00 0.440 0.000.00 ATOM 4045 CA GLN 353 −10.356 6.462 37.126 1.00 0.00 0.158 9.40 4.00ATOM 4046 HA GLN 353 −9.350 6.851 36.965 1.00 0.00 0.053 0.00 0.00 ATOM4047 CB GLN 353 −11.308 7.612 36.836 1.00 0.00 −0.106 12.77 4.00 ATOM4048 HB1 GLN 353 −12.302 7.192 36.683 1.00 0.00 0.053 0.00 0.00 ATOM4049 HB2 GLN 353 −10.955 8.119 35.938 1.00 0.00 0.053 0.00 0.00 ATOM4050 CG GLN 353 −11.430 8.643 37.897 1.00 0.00 −0.106 12.77 4.00 ATOM4051 HG1 GLN 353 −10.457 9.078 38.127 1.00 0.00 0.053 0.00 0.00 ATOM4052 HG2 GLN 353 −11.833 8.210 38.812 1.00 0.00 0.053 0.00 0.00 ATOM4053 CD GLN 353 −12.354 9.761 37.458 1.00 0.00 0.396 9.82 4.00 ATOM 4054OE1 GLN 353 −13.495 9.519 37.030 1.00 0.00 −0.396 8.17 −17.40 ATOM 4055NE2 GLN 353 −11.865 10.983 37.540 1.00 0.00 −0.879 13.25 −17.40 ATOM4056 HE2 GLN 353 −10.912 11.133 37.902 1.00 0.00 0.440 0.00 0.00 ATOM4057 HE2 GLN 353 −12.435 11.787 37.242 1.00 0.00 0.440 0.00 0.00 ATOM4058 C GLN 353 −10.435 6.058 38.596 1.00 0.00 0.396 9.82 4.00 ATOM 4059O GLN 353 −9.514 6.349 39.367 1.00 0.00 −0.396 8.17 −17.40 ATOM 4060 NGLU 354 −11.510 5.380 38.991 1.00 0.00 −0.650 9.00 −17.40 ATOM 4061 HNGLU 354 −12.235 5.125 38.306 1.00 0.00 0.440 0.00 0.00 ATOM 4062 CA GLU354 −11.666 4.994 40.394 1.00 0.00 0.158 9.40 4.00 ATOM 4063 HA GLU 354−11.575 5.890 41.007 1.00 0.00 0.053 0.00 0.00 ATOM 4064 CB GLU 354−13.090 4.474 40.681 1.00 0.00 −0.106 12.77 4.00 ATOM 4065 HB1 GLU 354−13.796 5.214 40.306 1.00 0.00 0.053 0.00 0.00 ATOM 4066 HB2 GLU 354−13.187 4.349 41.759 1.00 0.00 0.053 0.00 0.00 ATOM 4067 CG GLU 354−13.467 3.135 40.042 1.00 0.00 −0.106 12.77 4.00 ATOM 4068 HG1 GLU 354−14.303 2.640 40.535 1.00 0.00 0.053 0.00 0.00 ATOM 4069 HG2 GLU 354−12.655 2.407 40.052 1.00 0.00 0.053 0.00 0.00 ATOM 4070 CD GLU 354−13.877 3.257 38.584 1.00 0.00 0.399 9.82 4.00 ATOM 4071 OE1 GLU 354−14.440 2.275 38.044 1.00 0.00 −0.396 8.17 −18.95 ATOM 4072 OE2 GLU 354−13.634 4.326 37.980 1.00 0.00 −0.427 8.17 −18.95 ATOM 4073 HE2 GLU 354−13.964 4.254 37.007 1.00 0.00 0.424 0.00 0.00 ATOM 4074 C GLU 354−10.634 3.991 40.891 1.00 0.00 0.396 9.82 4.00 ATOM 4075 O GLU 354−10.442 3.844 42.101 1.00 0.00 −0.396 8.17 −17.40 ATOM 4076 N ALA 355−9.964 3.290 39.980 1.00 0.00 −0.650 9.00 −17.40 ATOM 4077 HN ALA 355−10.172 3.409 38.978 1.00 0.00 0.440 0.00 0.00 ATOM 4078 CA ALA 355−8.929 2.348 40.408 1.00 0.00 0.158 9.40 4.00 ATOM 4079 HA ALA 355−9.148 2.029 41.427 1.00 0.00 0.053 0.00 0.00 ATOM 4080 CB ALA 355−8.920 1.110 39.492 1.00 0.00 −0.159 16.15 4.00 ATOM 4081 HB1 ALA 355−8.145 0.418 39.822 1.00 0.00 0.053 0.00 0.00 ATOM 4082 HB2 ALA 355−9.890 0.616 39.538 1.00 0.00 0.053 0.00 0.00 ATOM 4083 HB3 ALA 355−8.717 1.417 38.466 1.00 0.00 0.053 0.00 0.00 ATOM 4084 C ALA 355 −7.5593.062 40.352 1.00 0.00 0.396 9.82 4.00 ATOM 4085 O ALA 355 −6.799 3.07741.330 1.00 0.00 −0.396 8.17 −17.40 ATOM 4086 N TYR 356 −7.267 3.66339.203 1.00 0.00 −0.650 9.00 −17.40 ATOM 4087 HN TYR 356 −7.956 3.63238.438 1.00 0.00 0.440 0.00 0.00 ATOM 4088 CA TYR 356 −6.005 4.36638.984 1.00 0.00 0.158 9.40 4.00 ATOM 4089 HA TYR 356 −5.196 3.63539.012 1.00 0.00 0.053 0.00 0.00 ATOM 4090 CB TYR 356 −6.007 4.99937.588 1.00 0.00 −0.106 12.77 4.00 ATOM 4091 HB1 TYR 356 −6.530 5.95337.646 1.00 0.00 0.053 0.00 0.00 ATOM 4092 HB2 TYR 356 −6.520 4.32036.906 1.00 0.00 0.053 0.00 0.00 ATOM 4093 CG TYR 356 −4.639 5.26437.022 1.00 0.00 0.000 7.26 0.60 ATOM 4094 CD1 TYR 356 −3.935 4.25536.360 1.00 0.00 −0.127 10.80 0.60 ATOM 4095 HD1 TYR 356 −4.379 3.26336.270 1.00 0.00 0.127 0.00 0.00 ATOM 4096 CE1 TYR 356 −2.679 4.49035.814 1.00 0.00 −0.127 10.80 0.60 ATOM 4097 HE1 TYR 356 −2.145 3.69135.298 1.00 0.00 0.127 0.00 0.00 ATOM 4098 CD2 TYR 356 −4.045 6.52537.130 1.00 0.00 −0.127 10.80 0.60 ATOM 4099 HD2 TYR 356 −4.574 7.32537.646 1.00 0.00 0.127 0.00 0.00 ATOM 4100 CE2 TYR 356 −2.789 6.77236.589 1.00 0.00 −0.127 10.80 0.60 ATOM 4101 HE2 TYR 356 −2.336 7.75936.677 1.00 0.00 0.127 0.00 0.00 ATOM 4102 CZ TYR 356 −2.113 5.74335.931 1.00 0.00 0.026 7.26 0.60 ATOM 4103 OH TYR 356 −0.880 5.95835.375 1.00 0.00 −0.451 10.94 −17.40 ATOM 4104 HH TYR 356 −0.418 6.74235.856 1.00 0.00 0.424 0.00 0.00 ATOM 4105 C TYR 356 −5.696 5.447 40.0331.00 0.00 0.396 9.82 4.00 ATOM 4106 O TYR 356 −4.605 5.459 40.598 1.000.00 −0.396 8.17 −17.40 ATOM 4107 N ASP 357P −6.645 6.343 40.293 1.000.00 −0.650 9.00 −17.40 ATOM 4108 HN ASP 357P −7.550 6.277 39.805 1.000.00 0.440 0.00 0.00 ATOM 4109 CA ASP 357P −6.425 7.424 41.262 1.00 0.000.158 9.40 4.00 ATOM 4110 HA ASP 357P −5.506 7.942 40.988 1.00 0.000.053 0.00 0.00 ATOM 4111 CB ASP 357P −7.538 8.476 41.144 1.00 0.00−0.336 12.77 4.00 ATOM 4112 HB1 ASP 357P −7.500 9.215 41.944 1.00 0.000.053 0.00 0.00 ATOM 4113 HB2 ASP 357P −8.534 8.036 41.182 1.00 0.000.053 0.00 0.00 ATOM 4114 CG ASP 357P −7.467 9.258 39.837 1.00 0.000.297 9.82 4.00 ATOM 4115 OD1 ASP 357P −6.645 8.900 38.962 1.00 0.00−0.534 8.17 −18.95 ATOM 4116 OD2 ASP 357P −8.236 10.235 39.677 1.00 0.00−0.534 8.17 −18.95 ATOM 4117 C ASP 357P −6.279 6.969 42.717 1.00 0.000.396 9.82 4.00 ATOM 4118 O ASP 357P −5.941 7.762 43.595 1.00 0.00−0.396 8.17 −17.40 ATOM 4119 N ARG 358G −6.540 5.699 42.983 1.00 0.00−0.650 9.00 −17.40 ATOM 4120 HN ARG 358G −6.860 5.073 42.230 1.00 0.000.440 0.00 0.00 ATOM 4121 CA ARG 358G −6.377 5.182 44.330 1.00 0.000.158 9.40 4.00 ATOM 4122 HA ARG 358G −6.354 6.044 44.996 1.00 0.000.053 0.00 0.00 ATOM 4123 CB ARG 358G −7.543 4.248 44.686 1.00 0.00−0.106 12.77 4.00 ATOM 4124 HB1 ARG 358G −7.564 3.433 43.962 1.00 0.000.053 0.00 0.00 ATOM 4125 HB2 ARG 358G −8.468 4.821 44.643 1.00 0.000.053 0.00 0.00 ATOM 4126 CG ARG 358G −7.441 3.637 46.068 1.00 0.00−0.106 12.77 4.00 ATOM 4127 HG1 ARG 358G −8.371 3.749 46.624 1.00 0.000.053 0.00 0.00 ATOM 4128 HG2 ARG 358G −6.652 4.107 46.655 1.00 0.000.053 0.00 0.00 ATOM 4129 CD ARG 358G −7.129 2.145 45.998 1.00 0.000.374 12.77 4.00 ATOM 4130 HD1 ARG 358G −6.592 1.775 46.872 1.00 0.000.053 0.00 0.00 ATOM 4131 HD2 ARG 358G −6.510 1.873 45.142 1.00 0.000.053 0.00 0.00 ATOM 4132 NE ARG 358G −8.326 1.307 45.893 1.00 0.00−0.819 9.00 −24.67 ATOM 4133 HE ARG 358G −9.241 1.778 45.885 1.00 0.000.407 0.00 0.00 ATOM 4134 CZ ARG 358G −8.312 −0.024 45.807 1.00 0.000.796 6.95 4.00 ATOM 4135 NH1 ARG 358G −7.159 −0.688 45.802 1.00 0.00−0.746 9.00 −24.67 ATOM 4136 HH1 ARG 358G −7.156 −1.715 45.735 1.00 0.000.407 0.00 0.00 ATOM 4137 HH1 ARG 358G −6.268 −0.174 45.864 1.00 0.000.407 0.00 0.00 ATOM 4138 NH2 ARG 358G −9.455 −0.699 45.751 1.00 0.00−0.746 9.00 −24.67 ATOM 4139 HH2 ARG 358G −9.443 −1.726 45.684 1.00 0.000.407 0.00 0.00 ATOM 4140 HH2 ARG 358G −10.352 −0.194 45.774 1.00 0.000.407 0.00 0.00 ATOM 4141 C ARG 358G −5.061 4.409 44.348 1.00 0.00 0.3969.82 4.00 ATOM 4142 O ARG 358G −4.143 4.715 45.126 1.00 0.00 −0.396 8.17−17.40 ATOM 4143 N ASP 359P −4.963 3.431 43.447 1.00 0.00 −0.650 9.00−17.40 ATOM 4144 HN ASP 359P −5.744 3.278 42.793 1.00 0.00 0.440 0.000.00 ATOM 4145 CA ASP 359P −3.793 2.572 43.353 1.00 0.00 0.158 9.40 4.00ATOM 4146 HA ASP 359P −3.585 2.179 44.348 1.00 0.00 0.053 0.00 0.00 ATOM4147 CB ASP 359P −4.130 1.367 42.478 1.00 0.00 −0.336 12.77 4.00 ATOM4148 HB1 ASP 359P −3.271 0.713 42.323 1.00 0.00 0.053 0.00 0.00 ATOM4149 HB2 ASP 359P −4.478 1.658 41.487 1.00 0.00 0.053 0.00 0.00 ATOM4150 CG ASP 359P −5.225 0.502 43.081 1.00 0.00 0.297 9.82 4.00 ATOM 4151OD1 ASP 359P −5.704 0.839 44.189 1.00 0.00 −0.534 8.17 −18.95 ATOM 4152OD2 ASP 359P −5.603 −0.517 42.454 1.00 0.00 −0.534 8.17 −18.95 ATOM 4153C ASP 359P −2.505 3.239 42.856 1.00 0.00 0.396 9.82 4.00 ATOM 4154 O ASP359P −1.500 3.234 43.563 1.00 0.00 −0.396 8.17 −17.40 ATOM 4155 N PHE360 −2.528 3.823 41.660 1.00 0.00 −0.650 9.00 −17.40 ATOM 4156 HN PHE360 −3.398 3.838 41.110 1.00 0.00 0.440 0.00 0.00 ATOM 4157 CA PHE 360−1.318 4.441 41.130 1.00 0.00 0.158 9.40 4.00 ATOM 4158 HA PHE 360−0.497 3.735 40.998 1.00 0.00 0.053 0.00 0.00 ATOM 4159 CB PHE 360−1.537 5.003 39.726 1.00 0.00 −0.106 12.77 4.00 ATOM 4160 HB1 PHE 360−2.168 5.891 39.717 1.00 0.00 0.053 0.00 0.00 ATOM 4161 HB2 PHE 360−2.016 4.292 39.053 1.00 0.00 0.053 0.00 0.00 ATOM 4162 CG PHE 360−0.253 5.407 39.047 1.00 0.00 0.000 7.26 0.60 ATOM 4163 CD1 PHE 3600.640 4.437 38.596 1.00 0.00 −0.127 10.80 0.60 ATOM 4164 HD1 PHE 3600.376 3.382 38.680 1.00 0.00 0.127 0.00 0.00 ATOM 4165 CD2 PHE 360 0.0936.748 38.928 1.00 0.00 −0.127 10.80 0.60 ATOM 4166 HD2 PHE 360 −0.6017.512 39.275 1.00 0.00 0.127 0.00 0.00 ATOM 4167 CE1 PHE 360 1.870 4.79738.037 1.00 0.00 −0.127 10.80 0.60 ATOM 4168 HE1 PHE 360 2.561 4.02937.690 1.00 0.00 0.127 0.00 0.00 ATOM 4169 CE2 PHE 360 1.318 7.13438.370 1.00 0.00 −0.127 10.80 0.60 ATOM 4170 HE2 PHE 360 1.570 8.19038.285 1.00 0.00 0.127 0.00 0.00 ATOM 4171 CZ PHE 360 2.211 6.167 37.9251.00 0.00 −0.127 10.80 0.60 ATOM 4172 HZ PHE 360 3.167 6.460 37.492 1.000.00 0.127 0.00 0.00 ATOM 4173 C PHE 360 −0.766 5.546 42.026 1.00 0.000.396 9.82 4.00 ATOM 4174 O PHE 360 0.426 5.587 42.289 1.00 0.00 −0.3968.17 −17.40 ATOM 4175 N LEU 361 −1.630 6.444 42.484 1.00 0.00 −0.6509.00 −17.40 ATOM 4176 HN LEU 361 −2.619 6.369 42.207 1.00 0.00 0.4400.00 0.00 ATOM 4177 CA LEU 361 −1.221 7.542 43.373 1.00 0.00 0.158 9.404.00 ATOM 4178 HA LEU 361 −0.443 8.156 42.920 1.00 0.00 0.053 0.00 0.00ATOM 4179 CB LEU 361 −2.413 8.473 43.653 1.00 0.00 −0.106 12.77 4.00ATOM 4180 HB1 LEU 361 −2.186 9.032 44.560 1.00 0.00 0.053 0.00 0.00 ATOM4181 HB2 LEU 361 −3.295 7.846 43.783 1.00 0.00 0.053 0.00 0.00 ATOM 4182CG LEU 361 −2.768 9.507 42.582 1.00 0.00 −0.053 9.40 4.00 ATOM 4183 HGLEU 361 −3.651 10.052 42.915 1.00 0.00 0.053 0.00 0.00 ATOM 4184 CD1 LEU361 −1.579 10.451 42.419 1.00 0.00 −0.159 16.15 4.00 ATOM 4185 HD1 LEU361 −1.809 11.198 41.659 1.00 0.00 0.053 0.00 0.00 ATOM 4186 HD1 LEU 361−1.376 10.948 43.367 1.00 0.00 0.053 0.00 0.00 ATOM 4187 HD1 LEU 361−0.701 9.881 42.113 1.00 0.00 0.053 0.00 0.00 ATOM 4188 CD2 LEU 361−3.087 8.829 41.257 1.00 0.00 −0.159 16.15 4.00 ATOM 4189 HD2 LEU 361−3.336 9.584 40.512 1.00 0.00 0.053 0.00 0.00 ATOM 4190 HD2 LEU 361−2.219 8.260 40.921 1.00 0.00 0.053 0.00 0.00 ATOM 4191 HD2 LEU 361−3.933 8.155 41.387 1.00 0.00 0.053 0.00 0.00 ATOM 4192 C LEU 361 −0.6707.018 44.698 1.00 0.00 0.396 9.82 4.00 ATOM 4193 O LEU 361 0.283 7.56945.256 1.00 0.00 −0.396 8.17 −17.40 ATOM 4194 N ALA 362 −1.268 5.95245.209 1.00 0.00 −0.650 9.00 −17.40 ATOM 4195 HN ALA 362 −2.073 5.53244.722 1.00 0.00 0.440 0.00 0.00 ATOM 4196 CA ALA 362 −0.790 5.36846.461 1.00 0.00 0.158 9.40 4.00 ATOM 4197 HA ALA 362 −0.770 6.17047.198 1.00 0.00 0.053 0.00 0.00 ATOM 4198 CB ALA 362 −1.741 4.25146.938 1.00 0.00 −0.159 16.15 4.00 ATOM 4199 HB1 ALA 362 −1.367 3.82947.871 1.00 0.00 0.053 0.00 0.00 ATOM 4200 HB2 ALA 362 −2.736 4.66447.099 1.00 0.00 0.053 0.00 0.00 ATOM 4201 HB3 ALA 362 −1.791 3.46846.181 1.00 0.00 0.053 0.00 0.00 ATOM 4202 C ALA 362 0.607 4.811 46.1881.00 0.00 0.396 9.82 4.00 ATOM 4203 O ALA 362 1.522 4.960 46.991 1.000.00 −0.396 8.17 −17.40 ATOM 4204 N ARG 363G 0.765 4.201 45.020 1.000.00 −0.650 9.00 −17.40 ATOM 4205 HN ARG 363G −0.043 4.123 44.386 1.000.00 0.440 0.00 0.00 ATOM 4206 CA ARG 363G 2.042 3.637 44.603 1.00 0.000.158 9.40 4.00 ATOM 4207 HA ARG 363G 2.344 2.847 45.291 1.00 0.00 0.0530.00 0.00 ATOM 4208 CB ARG 363G 1.894 3.044 43.195 1.00 0.00 −0.10612.77 4.00 ATOM 4209 HB1 ARG 363G 1.839 3.804 42.416 1.00 0.00 0.0530.00 0.00 ATOM 4210 HB2 ARG 363G 0.994 2.438 43.080 1.00 0.00 0.053 0.000.00 ATOM 4211 CG ARG 363G 3.037 2.151 42.812 1.00 0.00 −0.106 12.774.00 ATOM 4212 HG1 ARG 363G 2.901 1.126 43.157 1.00 0.00 0.053 0.00 0.00ATOM 4213 HG2 ARG 363G 3.987 2.488 43.225 1.00 0.00 0.053 0.00 0.00 ATOM4214 CD ARG 363G 3.235 2.068 41.298 1.00 0.00 0.374 12.77 4.00 ATOM 4215HD1 ARG 363G 3.480 3.058 40.915 1.00 0.00 0.053 0.00 0.00 ATOM 4216 HD2ARG 363G 2.314 1.711 40.836 1.00 0.00 0.053 0.00 0.00 ATOM 4217 NE ARG363G 4.324 1.142 41.009 1.00 0.00 −0.819 9.00 −24.67 ATOM 4218 HE ARG363G 5.238 1.543 40.759 1.00 0.00 0.407 0.00 0.00 ATOM 4219 CZ ARG 363G4.221 −0.187 41.045 1.00 0.00 0.796 6.95 4.00 ATOM 4220 NH1 ARG 363G3.066 −0.764 41.347 1.00 0.00 −0.746 9.00 −24.67 ATOM 4221 HH1 ARG 363G2.994 −1.791 41.372 1.00 0.00 0.407 0.00 0.00 ATOM 4222 HH1 ARG 363G2.240 −0.185 41.556 1.00 0.00 0.407 0.00 0.00 ATOM 4223 NH2 ARG 363G5.287 −0.939 40.800 1.00 0.00 −0.746 9.00 −24.67 ATOM 4224 HH2 ARG 363G5.210 −1.965 40.827 1.00 0.00 0.407 0.00 0.00 ATOM 4225 HH2 ARG 363G6.191 −0.495 40.582 1.00 0.00 0.407 0.00 0.00 ATOM 4226 C ARG 363G 3.1264.733 44.594 1.00 0.00 0.396 9.82 4.00 ATOM 4227 O ARG 363G 4.204 4.57445.169 1.00 0.00 −0.396 8.17 −17.40 ATOM 4228 N VAL 364 2.801 5.85343.956 1.00 0.00 −0.650 9.00 −17.40 ATOM 4229 HN VAL 364 1.864 5.91543.531 1.00 0.00 0.440 0.00 0.00 ATOM 4230 CA VAL 364 3.698 7.004 43.8221.00 0.00 0.158 9.40 4.00 ATOM 4231 HA VAL 364 4.650 6.756 43.352 1.000.00 0.053 0.00 0.00 ATOM 4232 CB VAL 364 3.061 8.072 42.898 1.00 0.00−0.053 9.40 4.00 ATOM 4233 HB VAL 364 2.041 8.301 43.206 1.00 0.00 0.0530.00 0.00 ATOM 4234 CG1 VAL 364 3.873 9.396 42.928 1.00 0.00 −0.15916.15 4.00 ATOM 4235 HG1 VAL 364 3.402 10.126 42.270 1.00 0.00 0.0530.00 0.00 ATOM 4236 HG1 VAL 364 3.895 9.785 43.945 1.00 0.00 0.053 0.000.00 ATOM 4237 HG1 VAL 364 4.891 9.206 42.589 1.00 0.00 0.053 0.00 0.00ATOM 4238 CG2 VAL 364 2.974 7.533 41.510 1.00 0.00 −0.159 16.15 4.00ATOM 4239 HG2 VAL 364 2.526 8.281 40.856 1.00 0.00 0.053 0.00 0.00 ATOM4240 HG2 VAL 364 3.973 7.289 41.151 1.00 0.00 0.053 0.00 0.00 ATOM 4241HG2 VAL 364 2.358 6.633 41.507 1.00 0.00 0.053 0.00 0.00 ATOM 4242 C VAL364 4.061 7.646 45.159 1.00 0.00 0.396 9.82 4.00 ATOM 4243 O VAL 3645.244 7.876 45.446 1.00 0.00 −0.396 8.17 −17.40 ATOM 4244 N TYR 3653.056 7.951 45.974 1.00 0.00 −0.650 9.00 −17.40 ATOM 4245 HN TYR 3652.083 7.746 45.702 1.00 0.00 0.440 0.00 0.00 ATOM 4246 CA TYR 365 3.3468.575 47.250 1.00 0.00 0.158 9.40 4.00 ATOM 4247 HA TYR 365 4.178 9.26547.112 1.00 0.00 0.053 0.00 0.00 ATOM 4248 CB TYR 365 2.184 9.481 47.6691.00 0.00 −0.106 12.77 4.00 ATOM 4249 HB1 TYR 365 2.301 9.814 48.7001.00 0.00 0.053 0.00 0.00 ATOM 4250 HB2 TYR 365 1.232 8.955 47.592 1.000.00 0.053 0.00 0.00 ATOM 4251 CG TYR 365 2.110 10.710 46.787 1.00 0.000.000 7.26 0.60 ATOM 4252 CD1 TYR 365 1.295 10.743 45.653 1.00 0.00−0.127 10.80 0.60 ATOM 4253 HD1 TYR 365 0.638 9.899 45.440 1.00 0.000.127 0.00 0.00 ATOM 4254 CE1 TYR 365 1.308 11.841 44.785 1.00 0.00−0.127 10.80 0.60 ATOM 4255 HE1 TYR 365 0.665 11.855 43.904 1.00 0.000.127 0.00 0.00 ATOM 4256 CD2 TYR 365 2.933 11.802 47.035 1.00 0.00−0.127 10.80 0.60 ATOM 4257 HD2 TYR 365 3.571 11.799 47.918 1.00 0.000.127 0.00 0.00 ATOM 4258 CE2 TYR 365 2.960 12.902 46.177 1.00 0.00−0.127 10.80 0.60 ATOM 4259 HE2 TYR 365 3.616 13.745 46.389 1.00 0.000.127 0.00 0.00 ATOM 4260 CZ TYR 365 2.153 12.917 45.060 1.00 0.00 0.0267.26 0.60 ATOM 4261 OH TYR 365 2.218 14.004 44.214 1.00 0.00 −0.45110.94 −17.40 ATOM 4262 HH TYR 365 2.999 14.612 44.496 1.00 0.00 0.4240.00 0.00 ATOM 4263 C TYR 365 3.733 7.599 48.349 1.00 0.00 0.396 9.824.00 ATOM 4264 O TYR 365 4.034 8.009 49.478 1.00 0.00 −0.396 8.17 −17.40ATOM 4265 N GLY 366 3.737 6.316 48.010 1.00 0.00 −0.650 9.00 −17.40 ATOM4266 HN GLY 366 3.439 6.044 47.062 1.00 0.00 0.440 0.00 0.00 ATOM 4267CA GLY 366 4.152 5.286 48.947 1.00 0.00 0.105 9.40 4.00 ATOM 4268 HA1GLY 366 3.534 4.405 48.772 1.00 0.00 0.053 0.00 0.00 ATOM 4269 HA2 GLY366 4.004 5.671 49.955 1.00 0.00 0.053 0.00 0.00 ATOM 4270 C GLY 3665.627 4.981 48.687 1.00 0.00 0.396 9.82 4.00 ATOM 4271 O GLY 366 6.3294.425 49.532 1.00 0.00 −0.396 8.17 −17.40 ATOM 4272 N ALA 367 6.1025.364 47.504 1.00 0.00 −0.650 9.00 −17.40 ATOM 4273 HN ALA 367 5.4715.831 46.837 1.00 0.00 0.440 0.00 0.00 ATOM 4274 CA ALA 367 7.491 5.13947.129 1.00 0.00 0.158 9.40 4.00 ATOM 4275 HA ALA 367 7.787 4.111 47.3401.00 0.00 0.053 0.00 0.00 ATOM 4276 CB ALA 367 7.671 5.366 45.622 1.000.00 −0.159 16.15 4.00 ATOM 4277 HB1 ALA 367 8.712 5.195 45.350 1.000.00 0.053 0.00 0.00 ATOM 4278 HB2 ALA 367 7.034 4.673 45.071 1.00 0.000.053 0.00 0.00 ATOM 4279 HB3 ALA 367 7.393 6.390 45.372 1.00 0.00 0.0530.00 0.00 ATOM 4280 C ALA 367 8.417 6.067 47.903 1.00 0.00 0.396 9.824.00 ATOM 4281 O ALA 367 8.072 7.219 48.187 1.00 0.00 −0.396 8.17 −17.40ATOM 4282 N PRO 368 9.620 5.586 48.239 1.00 0.00 −0.422 9.00 −17.40 ATOM4283 CD PRO 368 10.241 4.281 47.948 1.00 0.00 0.105 12.77 4.00 ATOM 4284HD1 PRO 368 10.031 3.959 46.927 1.00 0.00 0.053 0.00 0.00 ATOM 4285 HD2PRO 368 9.869 3.505 48.618 1.00 0.00 0.053 0.00 0.00 ATOM 4286 CA PRO368 10.541 6.441 48.976 1.00 0.00 0.158 9.40 4.00 ATOM 4287 HA PRO 36810.086 6.838 49.883 1.00 0.00 0.053 0.00 0.00 ATOM 4288 CB PRO 36811.682 5.488 49.320 1.00 0.00 −0.106 12.77 4.00 ATOM 4289 HB1 PRO 36811.484 4.959 50.252 1.00 0.00 0.053 0.00 0.00 ATOM 4290 HB2 PRO 36812.622 6.026 49.436 1.00 0.00 0.053 0.00 0.00 ATOM 4291 CG PRO 36811.710 4.578 48.169 1.00 0.00 −0.106 12.77 4.00 ATOM 4292 HG1 PRO 36812.281 3.677 48.392 1.00 0.00 0.053 0.00 0.00 ATOM 4293 HG2 PRO 36812.167 5.053 47.301 1.00 0.00 0.053 0.00 0.00 ATOM 4294 C PRO 368 10.9947.635 48.144 1.00 0.00 0.396 9.82 4.00 ATOM 4295 O PRO 368 11.062 7.57446.917 1.00 0.00 −0.396 8.17 −17.40 ATOM 4296 N GLN 369 11.305 8.72448.832 1.00 0.00 −0.650 9.00 −17.40 ATOM 4297 HN GLN 369 11.218 8.70349.858 1.00 0.00 0.440 0.00 0.00 ATOM 4298 CA GLN 369 11.764 9.94948.193 1.00 0.00 0.158 9.40 4.00 ATOM 4299 HA GLN 369 11.325 9.99847.196 1.00 0.00 0.053 0.00 0.00 ATOM 4300 CB GLN 369 11.330 11.14049.035 1.00 0.00 −0.106 12.77 4.00 ATOM 4301 HB1 GLN 369 12.043 11.25949.850 1.00 0.00 0.053 0.00 0.00 ATOM 4302 HB2 GLN 369 10.332 10.93749.424 1.00 0.00 0.053 0.00 0.00 ATOM 4303 CG GLN 369 11.271 12.44848.284 1.00 0.00 −0.106 12.77 4.00 ATOM 4304 HG1 GLN 369 10.707 12.36347.355 1.00 0.00 0.053 0.00 0.00 ATOM 4305 HG2 GLN 369 12.262 12.81248.016 1.00 0.00 0.053 0.00 0.00 ATOM 4306 CD GLN 369 10.607 13.54749.099 1.00 0.00 0.396 9.82 4.00 ATOM 4307 OE1 GLN 369 9.521 13.35149.669 1.00 0.00 −0.396 8.17 −17.40 ATOM 4308 NE2 GLN 369 11.247 14.71249.153 1.00 0.00 −0.879 13.25 −17.40 ATOM 4309 HE2 GLN 369 12.146 14.82848.664 1.00 0.00 0.440 0.00 0.00 ATOM 4310 HE2 GLN 369 10.843 15.49749.683 1.00 0.00 0.440 0.00 0.00 ATOM 4311 C GLN 369 13.289 9.903 48.1101.00 0.00 0.396 9.82 4.00 ATOM 4312 O GLN 369 13.945 9.482 49.057 1.000.00 −0.396 8.17 −17.40 ATOM 4313 N LEU 370 13.854 10.314 46.980 1.000.00 −0.650 9.00 −17.40 ATOM 4314 HN LEU 370 13.261 10.636 46.202 1.000.00 0.440 0.00 0.00 ATOM 4315 CA LEU 370 15.305 10.313 46.829 1.00 0.000.158 9.40 4.00 ATOM 4316 HA LEU 370 15.775 10.181 47.803 1.00 0.000.053 0.00 0.00 ATOM 4317 CB LEU 370 15.756 9.136 45.936 1.00 0.00−0.106 12.77 4.00 ATOM 4318 HB1 LEU 370 15.453 9.366 44.914 1.00 0.000.053 0.00 0.00 ATOM 4319 HB2 LEU 370 15.261 8.237 46.305 1.00 0.000.053 0.00 0.00 ATOM 4320 CG LEU 370 17.256 8.814 45.882 1.00 0.00−0.053 9.40 4.00 ATOM 4321 HG LEU 370 17.788 9.691 45.515 1.00 0.000.053 0.00 0.00 ATOM 4322 CD1 LEU 370 17.733 8.456 47.296 1.00 0.00−0.159 16.15 4.00 ATOM 4323 HD1 LEU 370 18.797 8.224 47.273 1.00 0.000.053 0.00 0.00 ATOM 4324 HD1 LEU 370 17.559 9.300 47.963 1.00 0.000.053 0.00 0.00 ATOM 4325 HD1 LEU 370 17.180 7.588 47.657 1.00 0.000.053 0.00 0.00 ATOM 4326 CD2 LEU 370 17.544 7.661 44.918 1.00 0.00−0.159 16.15 4.00 ATOM 4327 HD2 LEU 370 18.614 7.458 44.903 1.00 0.000.053 0.00 0.00 ATOM 4328 HD2 LEU 370 17.010 6.769 45.247 1.00 0.000.053 0.00 0.00 ATOM 4329 HD2 LEU 370 17.212 7.933 43.916 1.00 0.000.053 0.00 0.00 ATOM 4330 C LEU 370 15.761 11.643 46.223 1.00 0.00 0.3969.82 4.00 ATOM 4331 O LEU 370 15.113 12.183 45.317 1.00 0.00 −0.396 8.17−17.40 ATOM 4332 N GLN 371 16.867 12.177 46.739 1.00 0.00 −0.650 9.00−17.40 ATOM 4333 HN GLN 371 17.348 11.688 47.507 1.00 0.00 0.440 0.000.00 ATOM 4334 CA GLN 371 17.415 13.437 46.243 1.00 0.00 0.158 9.40 4.00ATOM 4335 HA GLN 371 16.683 14.227 46.410 1.00 0.00 0.053 0.00 0.00 ATOM4336 CB GLN 371 18.704 13.769 46.990 1.00 0.00 −0.106 12.77 4.00 ATOM4337 HB1 GLN 371 19.321 14.515 46.490 1.00 0.00 0.053 0.00 0.00 ATOM4338 HB2 GLN 371 19.362 12.911 47.133 1.00 0.00 0.053 0.00 0.00 ATOM4339 CG GLN 371 18.479 14.319 48.375 1.00 0.00 −0.106 12.77 4.00 ATOM4340 HG1 GLN 371 17.507 14.038 48.782 1.00 0.00 0.053 0.00 0.00 ATOM4341 HG2 GLN 371 18.519 15.407 48.402 1.00 0.00 0.053 0.00 0.00 ATOM4342 CD GLN 371 19.514 13.830 49.368 1.00 0.00 0.396 9.82 4.00 ATOM 4343OE1 GLN 371 20.712 13.784 49.065 1.00 0.00 −0.396 8.17 −17.40 ATOM 4344NE2 GLN 371 19.059 13.468 50.569 1.00 0.00 −0.879 13.25 −17.40 ATOM 4345HE2 GLN 371 18.051 13.523 50.776 1.00 0.00 0.440 0.00 0.00 ATOM 4346 HE2GLN 371 19.715 13.133 51.289 1.00 0.00 0.440 0.00 0.00 ATOM 4347 C GLN371 17.702 13.294 44.759 1.00 0.00 0.396 9.82 4.00 ATOM 4348 O GLN 37118.278 12.299 44.337 1.00 0.00 −0.396 8.17 −17.40 ATOM 4349 N VAL 37217.313 14.285 43.964 1.00 0.00 −0.650 9.00 −17.40 ATOM 4350 HN VAL 37216.847 15.112 44.363 1.00 0.00 0.440 0.00 0.00 ATOM 4351 CA VAL 37217.544 14.203 42.524 1.00 0.00 0.158 9.40 4.00 ATOM 4352 HA VAL 37216.905 13.471 42.028 1.00 0.00 0.053 0.00 0.00 ATOM 4353 CB VAL 37217.170 15.545 41.825 1.00 0.00 −0.053 9.40 4.00 ATOM 4354 HB VAL 37216.146 15.831 42.065 1.00 0.00 0.053 0.00 0.00 ATOM 4355 CG1 VAL 37218.098 16.665 42.280 1.00 0.00 −0.159 16.15 4.00 ATOM 4356 HG1 VAL 37217.820 17.593 41.780 1.00 0.00 0.053 0.00 0.00 ATOM 4357 HG1 VAL 37218.011 16.793 43.359 1.00 0.00 0.053 0.00 0.00 ATOM 4358 HG1 VAL 37219.127 16.410 42.026 1.00 0.00 0.053 0.00 0.00 ATOM 4359 CG2 VAL 37217.207 15.373 40.308 1.00 0.00 −0.159 16.15 4.00 ATOM 4360 HG2 VAL 37216.944 16.315 39.828 1.00 0.00 0.053 0.00 0.00 ATOM 4361 HG2 VAL 37218.209 15.076 40.000 1.00 0.00 0.053 0.00 0.00 ATOM 4362 HG2 VAL 37216.493 14.604 40.011 1.00 0.00 0.053 0.00 0.00 ATOM 4363 C VAL 37218.987 13.803 42.164 1.00 0.00 0.396 9.82 4.00 ATOM 4364 O VAL 37219.217 12.958 41.291 1.00 0.00 −0.396 8.17 −17.40 ATOM 4365 N GLU 37319.954 14.385 42.862 1.00 0.00 −0.650 9.00 −17.40 ATOM 4366 HN GLU 37319.702 15.055 43.602 1.00 0.00 0.440 0.00 0.00 ATOM 4367 CA GLU 37321.363 14.103 42.612 1.00 0.00 0.158 9.40 4.00 ATOM 4368 HA GLU 37321.651 14.351 41.590 1.00 0.00 0.053 0.00 0.00 ATOM 4369 CB GLU 37322.221 14.977 43.536 1.00 0.00 −0.106 12.77 4.00 ATOM 4370 HB1 GLU 37322.078 14.624 44.557 1.00 0.00 0.053 0.00 0.00 ATOM 4371 HB2 GLU 37321.885 16.008 43.428 1.00 0.00 0.053 0.00 0.00 ATOM 4372 CG GLU 37323.717 14.965 43.265 1.00 0.00 −0.106 12.77 4.00 ATOM 4373 HG1 GLU 37324.156 13.969 43.331 1.00 0.00 0.053 0.00 0.00 ATOM 4374 HG2 GLU 37324.283 15.582 43.962 1.00 0.00 0.053 0.00 0.00 ATOM 4375 CD GLU 37324.078 15.479 41.878 1.00 0.00 0.399 9.82 4.00 ATOM 4376 OE1 GLU 37323.253 16.206 41.271 1.00 0.00 −0.396 8.17 −18.95 ATOM 4377 OE2 GLU 37325.195 15.162 41.403 1.00 0.00 −0.427 8.17 −18.95 ATOM 4378 HE2 GLU 37325.305 15.586 40.471 1.00 0.00 0.424 0.00 0.00 ATOM 4379 C GLU 37321.694 12.621 42.823 1.00 0.00 0.396 9.82 4.00 ATOM 4380 O GLU 37322.504 12.052 42.102 1.00 0.00 −0.396 8.17 −17.40 ATOM 4381 N LYS 374S21.075 12.003 43.827 1.00 0.00 −0.650 9.00 −17.40 ATOM 4382 HN LYS 374S20.417 12.524 44.424 1.00 0.00 0.440 0.00 0.00 ATOM 4383 CA LYS 374S21.325 10.599 44.081 1.00 0.00 0.158 9.40 4.00 ATOM 4384 HA LYS 374S22.393 10.406 44.178 1.00 0.00 0.053 0.00 0.00 ATOM 4385 CB LYS 374S20.704 10.195 45.419 1.00 0.00 −0.106 12.77 4.00 ATOM 4386 HB1 LYS 374S20.708 9.118 45.587 1.00 0.00 0.053 0.00 0.00 ATOM 4387 HB2 LYS 374S19.662 10.500 45.519 1.00 0.00 0.053 0.00 0.00 ATOM 4388 CG LYS 374S21.423 10.798 46.623 1.00 0.00 −0.106 12.77 4.00 ATOM 4389 HG1 LYS 374S21.406 11.886 46.576 1.00 0.00 0.053 0.00 0.00 ATOM 4390 HG2 LYS 374S22.463 10.474 46.652 1.00 0.00 0.053 0.00 0.00 ATOM 4391 CD LYS 374S20.758 10.370 47.913 1.00 0.00 −0.106 12.77 4.00 ATOM 4392 HD1 LYS 374S20.735 9.284 48.011 1.00 0.00 0.053 0.00 0.00 ATOM 4393 HD2 LYS 374S19.727 10.721 47.969 1.00 0.00 0.053 0.00 0.00 ATOM 4394 CE LYS 374S21.486 10.916 49.123 1.00 0.00 0.099 12.77 4.00 ATOM 4395 HE1 LYS 374S21.540 12.003 49.075 1.00 0.00 0.053 0.00 0.00 ATOM 4396 HE2 LYS 374S22.500 10.520 49.166 1.00 0.00 0.053 0.00 0.00 ATOM 4397 NZ LYS 374S20.767 10.528 50.387 1.00 0.00 −0.045 13.25 −39.20 ATOM 4398 HZ1 LYS374S 21.273 10.906 51.200 1.00 0.00 0.280 0.00 0.00 ATOM 4399 HZ2 LYS374S 19.810 10.910 50.370 1.00 0.00 0.280 0.00 0.00 ATOM 4400 HZ3 LYS374S 20.724 9.501 50.456 1.00 0.00 0.280 0.00 0.00 ATOM 4401 C LYS 374S20.789 9.734 42.937 1.00 0.00 0.396 9.82 4.00 ATOM 4402 O LYS 374S21.387 8.701 42.586 1.00 0.00 −0.396 8.17 −17.40 ATOM 4403 N VAL 37519.680 10.162 42.336 1.00 0.00 −0.650 9.00 −17.40 ATOM 4404 HN VAL 37519.236 11.034 42.658 1.00 0.00 0.440 0.00 0.00 ATOM 4405 CA VAL 37519.078 9.420 41.229 1.00 0.00 0.158 9.40 4.00 ATOM 4406 HA VAL 37518.978 8.371 41.509 1.00 0.00 0.053 0.00 0.00 ATOM 4407 CB VAL 37517.671 9.982 40.848 1.00 0.00 −0.053 9.40 4.00 ATOM 4408 HB VAL 37517.743 11.046 40.626 1.00 0.00 0.053 0.00 0.00 ATOM 4409 CG1 VAL 37517.136 9.255 39.621 1.00 0.00 −0.159 16.15 4.00 ATOM 4410 HG1 VAL 37516.154 9.652 39.361 1.00 0.00 0.053 0.00 0.00 ATOM 4411 HG1 VAL 37517.819 9.401 38.784 1.00 0.00 0.053 0.00 0.00 ATOM 4412 HG1 VAL 37517.050 8.190 39.837 1.00 0.00 0.053 0.00 0.00 ATOM 4413 CG2 VAL 37516.702 9.842 42.006 1.00 0.00 −0.159 16.15 4.00 ATOM 4414 HG2 VAL 37515.729 10.240 41.716 1.00 0.00 0.053 0.00 0.00 ATOM 4415 HG2 VAL 37516.599 8.789 42.269 1.00 0.00 0.053 0.00 0.00 ATOM 4416 HG2 VAL 37517.079 10.395 42.865 1.00 0.00 0.053 0.00 0.00 ATOM 4417 C VAL 37519.973 9.538 39.995 1.00 0.00 0.396 9.82 4.00 ATOM 4418 O VAL 375 20.2948.547 39.345 1.00 0.00 −0.396 8.17 −17.40 ATOM 4419 N ARG 376G 20.35510.775 39.685 1.00 0.00 −0.650 9.00 −17.40 ATOM 4420 HN ARG 376G 20.04511.548 40.290 1.00 0.00 0.440 0.00 0.00 ATOM 4421 CA ARG 376G 21.18811.089 38.534 1.00 0.00 0.158 9.40 4.00 ATOM 4422 HA ARG 376G 20.68810.895 37.584 1.00 0.00 0.053 0.00 0.00 ATOM 4423 CB ARG 376G 21.50912.597 38.512 1.00 0.00 −0.106 12.77 4.00 ATOM 4424 HB1 ARG 376G 22.40812.848 39.073 1.00 0.00 0.053 0.00 0.00 ATOM 4425 HB2 ARG 376G 20.71313.207 38.938 1.00 0.00 0.053 0.00 0.00 ATOM 4426 CG ARG 376G 21.73613.138 37.100 1.00 0.00 −0.106 12.77 4.00 ATOM 4427 HG1 ARG 376G 20.78513.512 36.720 1.00 0.00 0.053 0.00 0.00 ATOM 4428 HG2 ARG 376G 22.10412.323 36.477 1.00 0.00 0.053 0.00 0.00 ATOM 4429 CD ARG 376G 22.75414.285 37.017 1.00 0.00 0.374 12.77 4.00 ATOM 4430 HD1 ARG 376G 23.10514.355 35.987 1.00 0.00 0.053 0.00 0.00 ATOM 4431 HD2 ARG 376G 23.58014.057 37.690 1.00 0.00 0.053 0.00 0.00 ATOM 4432 NE ARG 376G 22.22315.593 37.394 1.00 0.00 −0.819 9.00 −24.67 ATOM 4433 HE ARG 376G 21.33615.624 37.918 1.00 0.00 0.407 0.00 0.00 ATOM 4434 CZ ARG 376G 22.82116.749 37.098 1.00 0.00 0.796 6.95 4.00 ATOM 4435 NH1 ARG 376G 23.96316.750 36.420 1.00 0.00 −0.746 9.00 −24.67 ATOM 4436 HH1 ARG 376G 24.42517.641 36.191 1.00 0.00 0.407 0.00 0.00 ATOM 4437 HH1 ARG 376G 24.38615.859 36.123 1.00 0.00 0.407 0.00 0.00 ATOM 4438 NH2 ARG 376G 22.29017.906 37.484 1.00 0.00 −0.746 9.00 −24.67 ATOM 4439 HH2 ARG 376G 22.76018.792 37.250 1.00 0.00 0.407 0.00 0.00 ATOM 4440 HH2 ARG 376G 21.40817.915 38.017 1.00 0.00 0.407 0.00 0.00 ATOM 4441 C ARG 376G 22.48710.275 38.499 1.00 0.00 0.396 9.82 4.00 ATOM 4442 O ARG 376G 22.8669.747 37.452 1.00 0.00 −0.396 8.17 −17.40 ATOM 4443 N THR 377 23.15710.149 39.641 1.00 0.00 −0.650 9.00 −17.40 ATOM 4444 HN THR 377 22.78310.577 40.500 1.00 0.00 0.440 0.00 0.00 ATOM 4445 CA THR 377 24.4179.410 39.691 1.00 0.00 0.158 9.40 4.00 ATOM 4446 HA THR 377 24.970 9.44338.752 1.00 0.00 0.053 0.00 0.00 ATOM 4447 CB THR 377 25.356 9.98640.736 1.00 0.00 0.060 9.40 4.00 ATOM 4448 HB THR 377 26.311 9.46240.707 1.00 0.00 0.053 0.00 0.00 ATOM 4449 OG1 THR 377 24.775 9.81542.034 1.00 0.00 −0.537 11.04 −17.40 ATOM 4450 HG1 THR 377 24.519 10.73542.420 1.00 0.00 0.424 0.00 0.00 ATOM 4451 CG2 THR 377 25.593 11.46240.464 1.00 0.00 −0.159 16.15 4.00 ATOM 4452 HG2 THR 377 26.267 11.86741.218 1.00 0.00 0.053 0.00 0.00 ATOM 4453 HG2 THR 377 26.038 11.58339.476 1.00 0.00 0.053 0.00 0.00 ATOM 4454 HG2 THR 377 24.643 11.99640.502 1.00 0.00 0.053 0.00 0.00 ATOM 4455 C THR 377 24.232 7.942 40.0021.00 0.00 0.396 9.82 4.00 ATOM 4456 O THR 377 25.204 7.211 40.168 1.000.00 −0.396 8.17 −17.40 ATOM 4457 N ASN 378 22.983 7.511 40.103 1.000.00 −0.650 9.00 −17.40 ATOM 4458 HN ASN 378 22.206 8.178 39.990 1.000.00 0.440 0.00 0.00 ATOM 4459 CA ASN 378 22.691 6.110 40.370 1.00 0.000.158 9.40 4.00 ATOM 4460 HA ASN 378 21.627 5.875 40.318 1.00 0.00 0.0530.00 0.00 ATOM 4461 CB ASN 378 23.343 5.243 39.283 1.00 0.00 −0.10612.77 4.00 ATOM 4462 HB1 ASN 378 24.249 4.744 39.625 1.00 0.00 0.0530.00 0.00 ATOM 4463 HB2 ASN 378 23.633 5.815 38.401 1.00 0.00 0.053 0.000.00 ATOM 4464 CG ASN 378 22.428 4.140 38.779 1.00 0.00 0.396 9.82 4.00ATOM 4465 OD1 ASN 378 21.252 4.068 39.145 1.00 0.00 −0.396 8.17 −17.40ATOM 4466 ND2 ASN 378 22.966 3.276 37.924 1.00 0.00 −0.879 13.25 −17.40ATOM 4467 HD2 ASN 378 23.952 3.373 37.645 1.00 0.00 0.440 0.00 0.00 ATOM4468 HD2 ASN 378 22.396 2.508 37.540 1.00 0.00 0.440 0.00 0.00 ATOM 4469C ASN 378 23.144 5.653 41.763 1.00 0.00 0.396 9.82 4.00 ATOM 4470 O ASN378 23.641 4.534 41.931 1.00 0.00 −0.396 8.17 −17.40 ATOM 4471 N ASP379P 22.984 6.513 42.764 1.00 0.00 −0.650 9.00 −17.40 ATOM 4472 HN ASP379P 22.605 7.453 42.579 1.00 0.00 0.440 0.00 0.00 ATOM 4473 CA ASP 379P23.344 6.126 44.123 1.00 0.00 0.158 9.40 4.00 ATOM 4474 HA ASP 379P24.197 5.453 44.034 1.00 0.00 0.053 0.00 0.00 ATOM 4475 CB ASP 379P23.711 7.358 44.956 1.00 0.00 −0.336 12.77 4.00 ATOM 4476 HB1 ASP 379P22.846 7.987 45.167 1.00 0.00 0.053 0.00 0.00 ATOM 4477 HB2 ASP 379P24.441 7.994 44.455 1.00 0.00 0.053 0.00 0.00 ATOM 4478 CG ASP 379P24.316 6.986 46.307 1.00 0.00 0.297 9.82 4.00 ATOM 4479 OD1 ASP 379P24.511 5.780 46.570 1.00 0.00 −0.534 8.17 −18.95 ATOM 4480 OD2 ASP 379P24.604 7.900 47.104 1.00 0.00 −0.534 8.17 −18.95 ATOM 4481 C ASP 379P22.109 5.431 44.716 1.00 0.00 0.396 9.82 4.00 ATOM 4482 O ASP 379P20.999 5.566 44.177 1.00 0.00 −0.396 8.17 −17.40 ATOM 4483 N ARG 380G22.295 4.666 45.794 1.00 0.00 −0.650 9.00 −17.40 ATOM 4484 HN ARG 380G23.243 4.558 46.180 1.00 0.00 0.440 0.00 0.00 ATOM 4485 CA ARG 380G21.180 3.980 46.434 1.00 0.00 0.158 9.40 4.00 ATOM 4486 HA ARG 380G21.492 3.310 47.235 1.00 0.00 0.053 0.00 0.00 ATOM 4487 CB ARG 380G20.257 5.009 47.088 1.00 0.00 −0.106 12.77 4.00 ATOM 4488 HB1 ARG 380G19.383 4.484 47.475 1.00 0.00 0.053 0.00 0.00 ATOM 4489 HB2 ARG 380G19.966 5.735 46.329 1.00 0.00 0.053 0.00 0.00 ATOM 4490 CG ARG 380G20.880 5.783 48.250 1.00 0.00 −0.106 12.77 4.00 ATOM 4491 HG1 ARG 380G20.249 6.613 48.569 1.00 0.00 0.053 0.00 0.00 ATOM 4492 HG2 ARG 380G21.849 6.203 47.984 1.00 0.00 0.053 0.00 0.00 ATOM 4493 CD ARG 380G21.099 4.896 49.470 1.00 0.00 0.374 12.77 4.00 ATOM 4494 HD1 ARG 380G21.609 5.419 50.278 1.00 0.00 0.053 0.00 0.00 ATOM 4495 HD2 ARG 380G21.704 4.018 49.242 1.00 0.00 0.053 0.00 0.00 ATOM 4496 NE ARG 380G19.842 4.397 50.030 1.00 0.00 −0.819 9.00 −24.67 ATOM 4497 HE ARG 380G19.657 3.385 49.976 1.00 0.00 0.407 0.00 0.00 ATOM 4498 CZ ARG 380G18.921 5.169 50.605 1.00 0.00 0.796 6.95 4.00 ATOM 4499 NH1 ARG 380G19.120 6.478 50.698 1.00 0.00 −0.746 9.00 −24.67 ATOM 4500 HH1 ARG 380G18.409 7.076 51.142 1.00 0.00 0.407 0.00 0.00 ATOM 4501 HH1 ARG 380G19.985 6.895 50.326 1.00 0.00 0.407 0.00 0.00 ATOM 4502 NH2 ARG 380G17.796 4.638 51.075 1.00 0.00 −0.746 9.00 −24.67 ATOM 4503 HH2 ARG 380G17.088 5.240 51.518 1.00 0.00 0.407 0.00 0.00 ATOM 4504 HH2 ARG 380G17.632 3.624 50.995 1.00 0.00 0.407 0.00 0.00 ATOM 4505 C ARG 380G20.369 3.110 45.463 1.00 0.00 0.396 9.82 4.00 ATOM 4506 O ARG 380G19.137 3.164 45.440 1.00 0.00 −0.396 8.17 −17.40 ATOM 4507 N LYS 381S21.051 2.283 44.683 1.00 0.00 −0.650 9.00 −17.40 ATOM 4508 HN LYS 381S22.076 2.232 44.761 1.00 0.00 0.440 0.00 0.00 ATOM 4509 CA LYS 381S20.356 1.448 43.718 1.00 0.00 0.158 9.40 4.00 ATOM 4510 HA LYS 381S19.782 2.101 43.061 1.00 0.00 0.053 0.00 0.00 ATOM 4511 CB LYS 381S21.379 0.760 42.814 1.00 0.00 −0.106 12.77 4.00 ATOM 4512 HB1 LYS 381S20.912 0.032 42.150 1.00 0.00 0.053 0.00 0.00 ATOM 4513 HB2 LYS 381S22.135 0.225 43.387 1.00 0.00 0.053 0.00 0.00 ATOM 4514 CG LYS 381S22.113 1.749 41.934 1.00 0.00 −0.106 12.77 4.00 ATOM 4515 HG1 LYS 381S22.364 2.673 42.453 1.00 0.00 0.053 0.00 0.00 ATOM 4516 HG2 LYS 381S21.536 2.046 41.058 1.00 0.00 0.053 0.00 0.00 ATOM 4517 CD LYS 381S23.431 1.202 41.398 1.00 0.00 −0.106 12.77 4.00 ATOM 4518 HD1 LYS 381S24.080 0.829 42.190 1.00 0.00 0.053 0.00 0.00 ATOM 4519 HD2 LYS 381S24.006 1.955 40.859 1.00 0.00 0.053 0.00 0.00 ATOM 4520 CE LYS 381S23.231 0.053 40.437 1.00 0.00 0.099 12.77 4.00 ATOM 4521 HE1 LYS 381S22.556 0.352 39.635 1.00 0.00 0.053 0.00 0.00 ATOM 4522 HE2 LYS 381S22.801 −0.800 40.962 1.00 0.00 0.053 0.00 0.00 ATOM 4523 NZ LYS 381S24.545 −0.351 39.843 1.00 0.00 −0.045 13.25 −39.20 ATOM 4524 HZ1 LYS381S 24.400 −1.134 39.189 1.00 0.00 0.280 0.00 0.00 ATOM 4525 HZ2 LYS381S 24.953 0.447 39.336 1.00 0.00 0.280 0.00 0.00 ATOM 4526 HZ3 LYS381S 25.186 −0.644 40.594 1.00 0.00 0.280 0.00 0.00 ATOM 4527 C LYS 381S19.380 0.428 44.299 1.00 0.00 0.396 9.82 4.00 ATOM 4528 O LYS 381S18.582 −0.145 43.561 1.00 0.00 −0.396 8.17 −17.40 ATOM 4529 N GLU 38219.410 0.201 45.611 1.00 0.00 −0.650 9.00 −17.40 ATOM 4530 HN GLU 38220.078 0.700 46.215 1.00 0.00 0.440 0.00 0.00 ATOM 4531 CA GLU 38218.480 −0.766 46.175 1.00 0.00 0.158 9.40 4.00 ATOM 4532 HA GLU 38218.545 −1.698 45.615 1.00 0.00 0.053 0.00 0.00 ATOM 4533 CB GLU 38218.808 −1.102 47.643 1.00 0.00 −0.106 12.77 4.00 ATOM 4534 HB1 GLU 38219.859 −1.381 47.702 1.00 0.00 0.053 0.00 0.00 ATOM 4535 HB2 GLU 38218.171 −1.930 47.953 1.00 0.00 0.053 0.00 0.00 ATOM 4536 CG GLU 38218.582 0.039 48.617 1.00 0.00 −0.106 12.77 4.00 ATOM 4537 HG1 GLU 38218.378 −0.312 49.628 1.00 0.00 0.053 0.00 0.00 ATOM 4538 HG2 GLU 38217.736 0.666 48.333 1.00 0.00 0.053 0.00 0.00 ATOM 4539 CD GLU 38219.775 0.953 48.717 1.00 0.00 0.399 9.82 4.00 ATOM 4540 OE1 GLU 38220.592 0.968 47.761 1.00 0.00 −0.396 8.17 −18.95 ATOM 4541 OE2 GLU 38219.891 1.659 49.746 1.00 0.00 −0.427 8.17 −18.95 ATOM 4542 HE2 GLU 38220.742 2.233 49.674 1.00 0.00 0.424 0.00 0.00 ATOM 4543 C GLU 382 17.064−0.215 46.085 1.00 0.00 0.396 9.82 4.00 ATOM 4544 O GLU 382 16.102−0.948 46.309 1.00 0.00 −0.396 8.17 −17.40 ATOM 4545 N LEU 383 16.9361.075 45.767 1.00 0.00 −0.650 9.00 −17.40 ATOM 4546 HN LEU 383 17.7801.641 45.603 1.00 0.00 0.440 0.00 0.00 ATOM 4547 CA LEU 383 15.617 1.69945.647 1.00 0.00 0.158 9.40 4.00 ATOM 4548 HA LEU 383 14.934 1.11046.260 1.00 0.00 0.053 0.00 0.00 ATOM 4549 CB LEU 383 15.648 3.15246.164 1.00 0.00 −0.106 12.77 4.00 ATOM 4550 HB1 LEU 383 14.634 3.55146.116 1.00 0.00 0.053 0.00 0.00 ATOM 4551 HB2 LEU 383 16.319 3.72545.525 1.00 0.00 0.053 0.00 0.00 ATOM 4552 CG LEU 383 16.137 3.31247.605 1.00 0.00 −0.053 9.40 4.00 ATOM 4553 HG LEU 383 17.118 2.85847.740 1.00 0.00 0.053 0.00 0.00 ATOM 4554 CD1 LEU 383 16.250 4.78947.990 1.00 0.00 −0.159 16.15 4.00 ATOM 4555 HD1 LEU 383 16.599 4.87149.019 1.00 0.00 0.053 0.00 0.00 ATOM 4556 HD1 LEU 383 16.957 5.28547.325 1.00 0.00 0.053 0.00 0.00 ATOM 4557 HD1 LEU 383 15.273 5.26447.899 1.00 0.00 0.053 0.00 0.00 ATOM 4558 CD2 LEU 383 15.169 2.56848.541 1.00 0.00 −0.159 16.15 4.00 ATOM 4559 HD2 LEU 383 15.506 2.67449.572 1.00 0.00 0.053 0.00 0.00 ATOM 4560 HD2 LEU 383 14.169 2.99048.441 1.00 0.00 0.053 0.00 0.00 ATOM 4561 HD2 LEU 383 15.144 1.51148.274 1.00 0.00 0.053 0.00 0.00 ATOM 4562 C LEU 383 15.242 1.654 44.1671.00 0.00 0.396 9.82 4.00 ATOM 4563 O LEU 383 15.532 2.589 43.413 1.000.00 −0.396 8.17 −17.40 ATOM 4564 N GLY 384 14.632 0.538 43.764 1.000.00 −0.650 9.00 −17.40 ATOM 4565 HN GLY 384 14.446 −0.205 44.452 1.000.00 0.440 0.00 0.00 ATOM 4566 CA GLY 384 14.221 0.339 42.385 1.00 0.000.105 9.40 4.00 ATOM 4567 HA1 GLY 384 13.898 −0.696 42.276 1.00 0.000.053 0.00 0.00 ATOM 4568 HA2 GLY 384 15.077 0.548 41.745 1.00 0.000.053 0.00 0.00 ATOM 4569 C GLY 384 13.075 1.221 41.907 1.00 0.00 0.3969.82 4.00 ATOM 4570 O GLY 384 12.772 1.247 40.705 1.00 0.00 −0.396 8.17−17.40 ATOM 4571 N GLU 385 12.435 1.941 42.826 1.00 0.00 −0.650 9.00−17.40 ATOM 4572 HN GLU 385 12.725 1.873 43.812 1.00 0.00 0.440 0.000.00 ATOM 4573 CA GLU 385 11.319 2.834 42.462 1.00 0.00 0.158 9.40 4.00ATOM 4574 HA GLU 385 11.482 3.193 41.446 1.00 0.00 0.053 0.00 0.00 ATOM4575 CB GLU 385 9.974 2.085 42.498 1.00 0.00 −0.106 12.77 4.00 ATOM 4576HB1 GLU 385 9.813 1.716 43.511 1.00 0.00 0.053 0.00 0.00 ATOM 4577 HB2GLU 385 10.024 1.255 41.792 1.00 0.00 0.053 0.00 0.00 ATOM 4578 CG GLU385 8.762 2.949 42.118 1.00 0.00 −0.106 12.77 4.00 ATOM 4579 HG1 GLU 3858.969 3.631 41.294 1.00 0.00 0.053 0.00 0.00 ATOM 4580 HG2 GLU 385 8.4113.573 42.940 1.00 0.00 0.053 0.00 0.00 ATOM 4581 CD GLU 385 7.551 2.11841.678 1.00 0.00 0.399 9.82 4.00 ATOM 4582 OE1 GLU 385 7.681 0.88341.577 1.00 0.00 −0.396 8.17 −18.95 ATOM 4583 OE2 GLU 385 6.470 2.69241.432 1.00 0.00 −0.427 8.17 −18.95 ATOM 4584 HE2 GLU 385 5.766 1.99441.152 1.00 0.00 0.424 0.00 0.00 ATOM 4585 C GLU 385 11.296 3.995 43.4391.00 0.00 0.396 9.82 4.00 ATOM 4586 O GLU 385 11.085 3.814 44.646 1.000.00 −0.396 8.17 −17.40 ATOM 4587 N VAL 386 11.519 5.195 42.924 1.000.00 −0.650 9.00 −17.40 ATOM 4588 HN VAL 386 11.675 5.304 41.912 1.000.00 0.440 0.00 0.00 ATOM 4589 CA VAL 386 11.541 6.355 43.797 1.00 0.000.158 9.40 4.00 ATOM 4590 HA VAL 386 11.158 6.051 44.771 1.00 0.00 0.0530.00 0.00 ATOM 4591 CB VAL 386 12.957 6.868 43.990 1.00 0.00 −0.053 9.404.00 ATOM 4592 HB VAL 386 12.960 7.705 44.688 1.00 0.00 0.053 0.00 0.00ATOM 4593 CG1 VAL 386 13.844 5.761 44.546 1.00 0.00 −0.159 16.15 4.00ATOM 4594 HG1 VAL 386 14.857 6.139 44.680 1.00 0.00 0.053 0.00 0.00 ATOM4595 HG1 VAL 386 13.450 5.427 45.506 1.00 0.00 0.053 0.00 0.00 ATOM 4596HG1 VAL 386 13.859 4.922 43.849 1.00 0.00 0.053 0.00 0.00 ATOM 4597 CG2VAL 386 13.500 7.407 42.657 1.00 0.00 −0.159 16.15 4.00 ATOM 4598 HG2VAL 386 14.516 7.774 42.800 1.00 0.00 0.053 0.00 0.00 ATOM 4599 HG2 VAL386 13.503 6.607 41.916 1.00 0.00 0.053 0.00 0.00 ATOM 4600 HG2 VAL 38612.865 8.221 42.308 1.00 0.00 0.053 0.00 0.00 ATOM 4601 C VAL 386 10.7127.523 43.335 1.00 0.00 0.396 9.82 4.00 ATOM 4602 O VAL 386 10.185 7.55242.216 1.00 0.00 −0.396 8.17 −17.40 ATOM 4603 N ARG 387G 10.623 8.50144.220 1.00 0.00 −0.650 9.00 −17.40 ATOM 4604 HN ARG 387G 11.084 8.38045.133 1.00 0.00 0.440 0.00 0.00 ATOM 4605 CA ARG 387G 9.910 9.72843.967 1.00 0.00 0.158 9.40 4.00 ATOM 4606 HA ARG 387G 9.530 9.64842.948 1.00 0.00 0.053 0.00 0.00 ATOM 4607 CB ARG 387G 8.792 9.89645.003 1.00 0.00 −0.106 12.77 4.00 ATOM 4608 HB1 ARG 387G 9.258 10.04945.976 1.00 0.00 0.053 0.00 0.00 ATOM 4609 HB2 ARG 387G 8.191 8.98644.996 1.00 0.00 0.053 0.00 0.00 ATOM 4610 CG ARG 387G 7.845 11.05344.780 1.00 0.00 −0.106 12.77 4.00 ATOM 4611 HG1 ARG 387G 7.681 11.20143.712 1.00 0.00 0.053 0.00 0.00 ATOM 4612 HG2 ARG 387G 8.264 11.96545.203 1.00 0.00 0.053 0.00 0.00 ATOM 4613 CD ARG 387G 6.492 10.76545.457 1.00 0.00 0.374 12.77 4.00 ATOM 4614 HD1 ARG 387G 5.863 10.11344.850 1.00 0.00 0.053 0.00 0.00 ATOM 4615 HD2 ARG 387G 5.923 11.67745.634 1.00 0.00 0.053 0.00 0.00 ATOM 4616 NE ARG 387G 6.659 10.10746.756 1.00 0.00 −0.819 9.00 −24.67 ATOM 4617 HE ARG 387G 6.577 9.08046.787 1.00 0.00 0.407 0.00 0.00 ATOM 4618 CZ ARG 387G 6.909 10.74347.899 1.00 0.00 0.796 6.95 4.00 ATOM 4619 NH1 ARG 387G 7.014 12.06147.913 1.00 0.00 −0.746 9.00 −24.67 ATOM 4620 HH1 ARG 387G 7.207 12.55248.797 1.00 0.00 0.407 0.00 0.00 ATOM 4621 HH1 ARG 387G 6.902 12.59547.039 1.00 0.00 0.407 0.00 0.00 ATOM 4622 NH2 ARG 387G 7.069 10.05849.025 1.00 0.00 −0.746 9.00 −24.67 ATOM 4623 HH2 ARG 387G 7.262 10.55449.906 1.00 0.00 0.407 0.00 0.00 ATOM 4624 HH2 ARG 387G 6.999 9.03049.017 1.00 0.00 0.407 0.00 0.00 ATOM 4625 C ARG 387G 10.927 10.84144.129 1.00 0.00 0.396 9.82 4.00 ATOM 4626 O ARG 387G 11.649 10.87645.116 1.00 0.00 −0.396 8.17 −17.40 ATOM 4627 N VAL 388 11.032 11.70143.122 1.00 0.00 −0.650 9.00 −17.40 ATOM 4628 HN VAL 388 10.474 11.53742.271 1.00 0.00 0.440 0.00 0.00 ATOM 4629 CA VAL 388 11.907 12.87043.173 1.00 0.00 0.158 9.40 4.00 ATOM 4630 HA VAL 388 12.586 12.83844.024 1.00 0.00 0.053 0.00 0.00 ATOM 4631 CB VAL 388 12.732 13.05341.879 1.00 0.00 −0.053 9.40 4.00 ATOM 4632 HB VAL 388 12.084 12.96641.006 1.00 0.00 0.053 0.00 0.00 ATOM 4633 CG1 VAL 388 13.403 14.45041.868 1.00 0.00 −0.159 16.15 4.00 ATOM 4634 HG1 VAL 388 13.981 14.56840.952 1.00 0.00 0.053 0.00 0.00 ATOM 4635 HG1 VAL 388 12.635 15.22241.914 1.00 0.00 0.053 0.00 0.00 ATOM 4636 HG1 VAL 388 14.064 14.54242.729 1.00 0.00 0.053 0.00 0.00 ATOM 4637 CG2 VAL 388 13.812 11.97541.801 1.00 0.00 −0.159 16.15 4.00 ATOM 4638 HG2 VAL 388 14.392 12.10640.887 1.00 0.00 0.053 0.00 0.00 ATOM 4639 HG2 VAL 388 14.471 12.05742.664 1.00 0.00 0.053 0.00 0.00 ATOM 4640 HG2 VAL 388 13.343 10.99041.795 1.00 0.00 0.053 0.00 0.00 ATOM 4641 C VAL 388 10.842 13.95443.284 1.00 0.00 0.396 9.82 4.00 ATOM 4642 O VAL 388 10.032 14.14642.366 1.00 0.00 −0.396 8.17 −17.40 ATOM 4643 N GLN 389 10.811 14.63644.422 1.00 0.00 −0.650 9.00 −17.40 ATOM 4644 HN GLN 389 11.512 14.44845.152 1.00 0.00 0.440 0.00 0.00 ATOM 4645 CA GLN 389 9.782 15.65444.642 1.00 0.00 0.158 9.40 4.00 ATOM 4646 HA GLN 389 8.863 15.46744.086 1.00 0.00 0.053 0.00 0.00 ATOM 4647 CB GLN 389 9.365 15.63946.117 1.00 0.00 −0.106 12.77 4.00 ATOM 4648 HB1 GLN 389 10.264 15.74646.724 1.00 0.00 0.053 0.00 0.00 ATOM 4649 HB2 GLN 389 8.872 14.68846.319 1.00 0.00 0.053 0.00 0.00 ATOM 4650 CG GLN 389 8.399 16.75146.531 1.00 0.00 −0.106 12.77 4.00 ATOM 4651 HG1 GLN 389 7.521 16.79845.886 1.00 0.00 0.053 0.00 0.00 ATOM 4652 HG2 GLN 389 8.862 17.73646.494 1.00 0.00 0.053 0.00 0.00 ATOM 4653 CD GLN 389 7.879 16.56847.960 1.00 0.00 0.396 9.82 4.00 ATOM 4654 OE1 GLN 389 7.020 15.72248.217 1.00 0.00 −0.396 8.17 −17.40 ATOM 4655 NE2 GLN 389 8.410 17.35648.894 1.00 0.00 −0.879 13.25 −17.40 ATOM 4656 HE2 GLN 389 9.125 18.05048.636 1.00 0.00 0.440 0.00 0.00 ATOM 4657 HE2 GLN 389 8.104 17.27049.874 1.00 0.00 0.440 0.00 0.00 ATOM 4658 C GLN 389 10.218 17.04744.237 1.00 0.00 0.396 9.82 4.00 ATOM 4659 O GLN 389 11.326 17.47044.561 1.00 0.00 −0.396 8.17 −17.40 ATOM 4660 N TYR 390 9.360 17.74543.493 1.00 0.00 −0.650 9.00 −17.40 ATOM 4661 HN TYR 390 8.474 17.30743.200 1.00 0.00 0.440 0.00 0.00 ATOM 4662 CA TYR 390 9.650 19.11843.084 1.00 0.00 0.158 9.40 4.00 ATOM 4663 HA TYR 390 10.666 19.30243.431 1.00 0.00 0.053 0.00 0.00 ATOM 4664 CB TYR 390 9.560 19.28241.555 1.00 0.00 −0.106 12.77 4.00 ATOM 4665 HB1 TYR 390 10.225 18.54941.098 1.00 0.00 0.053 0.00 0.00 ATOM 4666 HB2 TYR 390 9.869 20.29741.306 1.00 0.00 0.053 0.00 0.00 ATOM 4667 CG TYR 390 8.179 19.07240.953 1.00 0.00 0.000 7.26 0.60 ATOM 4668 CD1 TYR 390 7.216 20.10440.964 1.00 0.00 −0.127 10.80 0.60 ATOM 4669 HD1 TYR 390 7.449 21.04541.461 1.00 0.00 0.127 0.00 0.00 ATOM 4670 CE1 TYR 390 5.970 19.94640.352 1.00 0.00 −0.127 10.80 0.60 ATOM 4671 HE1 TYR 390 5.241 20.75640.369 1.00 0.00 0.127 0.00 0.00 ATOM 4672 CD2 TYR 390 7.852 17.87240.324 1.00 0.00 −0.127 10.80 0.60 ATOM 4673 HD2 TYR 390 8.576 17.05840.312 1.00 0.00 0.127 0.00 0.00 ATOM 4674 CE2 TYR 390 6.599 17.69439.703 1.00 0.00 −0.127 10.80 0.60 ATOM 4675 HE2 TYR 390 6.358 16.74939.215 1.00 0.00 0.127 0.00 0.00 ATOM 4676 CZ TYR 390 5.668 18.73439.716 1.00 0.00 0.026 7.26 0.60 ATOM 4677 OH TYR 390 4.460 18.56939.061 1.00 0.00 −0.451 10.94 −17.40 ATOM 4678 HH TYR 390 4.044 19.49138.869 1.00 0.00 0.424 0.00 0.00 ATOM 4679 C TYR 390 8.595 19.966 43.7921.00 0.00 0.396 9.82 4.00 ATOM 4680 O TYR 390 7.483 19.495 44.058 1.000.00 −0.396 8.17 −17.40 ATOM 4681 N THR 391 8.932 21.203 44.116 1.000.00 −0.650 9.00 −17.40 ATOM 4682 HN THR 391 9.862 21.569 43.870 1.000.00 0.440 0.00 0.00 ATOM 4683 CA THR 391 7.976 22.041 44.822 1.00 0.000.158 9.40 4.00 ATOM 4684 HA THR 391 7.068 21.460 44.986 1.00 0.00 0.0530.00 0.00 ATOM 4685 CB THR 391 8.522 22.430 46.210 1.00 0.00 0.060 9.404.00 ATOM 4686 HB THR 391 7.878 23.179 46.670 1.00 0.00 0.053 0.00 0.00ATOM 4687 OG1 THR 391 9.841 22.964 46.061 1.00 0.00 −0.537 11.04 −17.40ATOM 4688 HG1 THR 391 10.520 22.332 46.508 1.00 0.00 0.424 0.00 0.00ATOM 4689 CG2 THR 391 8.575 21.211 47.112 1.00 0.00 −0.159 16.15 4.00ATOM 4690 HG2 THR 391 8.962 21.498 48.089 1.00 0.00 0.053 0.00 0.00 ATOM4691 HG2 THR 391 7.572 20.798 47.225 1.00 0.00 0.053 0.00 0.00 ATOM 4692HG2 THR 391 9.228 20.459 46.669 1.00 0.00 0.053 0.00 0.00 ATOM 4693 CTHR 391 7.586 23.304 44.082 1.00 0.00 0.396 9.82 4.00 ATOM 4694 O THR391 6.542 23.880 44.348 1.00 0.00 −0.396 8.17 −17.40 ATOM 4695 N GLY 3928.421 23.752 43.161 1.00 0.00 −0.650 9.00 −17.40 ATOM 4696 HN GLY 3929.300 23.253 42.964 1.00 0.00 0.440 0.00 0.00 ATOM 4697 CA GLY 392 8.07824.956 42.434 1.00 0.00 0.105 9.40 4.00 ATOM 4698 HA1 GLY 392 8.65825.800 42.805 1.00 0.00 0.053 0.00 0.00 ATOM 4699 HA2 GLY 392 7.01825.182 42.554 1.00 0.00 0.053 0.00 0.00 ATOM 4700 C GLY 392 8.368 24.78240.968 1.00 0.00 0.396 9.82 4.00 ATOM 4701 O GLY 392 8.803 23.719 40.5421.00 0.00 −0.396 8.17 −17.40 ATOM 4702 N ARG 393G 8.131 25.829 40.1961.00 0.00 −0.650 9.00 −17.40 ATOM 4703 HN ARG 393G 7.761 26.692 40.6181.00 0.00 0.440 0.00 0.00 ATOM 4704 CA ARG 393G 8.380 25.788 38.764 1.000.00 0.158 9.40 4.00 ATOM 4705 HA ARG 393G 7.863 24.954 38.289 1.00 0.000.053 0.00 0.00 ATOM 4706 CB ARG 393G 7.820 27.057 38.108 1.00 0.00−0.106 12.77 4.00 ATOM 4707 HB1 ARG 393G 6.731 27.008 38.142 1.00 0.000.053 0.00 0.00 ATOM 4708 HB2 ARG 393G 8.170 27.092 37.076 1.00 0.000.053 0.00 0.00 ATOM 4709 CG ARG 393G 8.249 28.363 38.790 1.00 0.00−0.106 12.77 4.00 ATOM 4710 HG1 ARG 393G 9.310 28.565 38.644 1.00 0.000.053 0.00 0.00 ATOM 4711 HG2 ARG 393G 8.073 28.334 39.865 1.00 0.000.053 0.00 0.00 ATOM 4712 CD ARG 393G 7.482 29.569 38.241 1.00 0.000.374 12.77 4.00 ATOM 4713 HD1 ARG 393G 7.335 29.524 37.162 1.00 0.000.053 0.00 0.00 ATOM 4714 HD2 ARG 393G 7.985 30.516 38.432 1.00 0.000.053 0.00 0.00 ATOM 4715 NE ARG 393G 6.144 29.706 38.819 1.00 0.00−0.819 9.00 −24.67 ATOM 4716 HE ARG 393G 5.980 29.319 39.759 1.00 0.000.407 0.00 0.00 ATOM 4717 CZ ARG 393G 5.125 30.302 38.200 1.00 0.000.796 6.95 4.00 ATOM 4718 NH1 ARG 393G 5.306 30.805 36.988 1.00 0.00−0.746 9.00 −24.67 ATOM 4719 HH1 ARG 393G 4.525 31.267 36.500 1.00 0.000.407 0.00 0.00 ATOM 4720 HH1 ARG 393G 6.227 30.733 36.533 1.00 0.000.407 0.00 0.00 ATOM 4721 NH2 ARG 393G 3.929 30.394 38.782 1.00 0.00−0.746 9.00 −24.67 ATOM 4722 HH2 ARG 393G 3.151 30.857 38.290 1.00 0.000.407 0.00 0.00 ATOM 4723 HH2 ARG 393G 3.782 30.001 39.723 1.00 0.000.407 0.00 0.00 ATOM 4724 C ARG 393G 9.868 25.632 38.454 1.00 0.00 0.3969.82 4.00 ATOM 4725 O ARG 393G 10.243 24.902 37.544 1.00 0.00 −0.3968.17 −17.40 ATOM 4726 N ASP 394P 10.715 26.312 39.215 1.00 0.00 −0.6509.00 −17.40 ATOM 4727 HN ASP 394P 10.349 26.909 39.970 1.00 0.00 0.4400.00 0.00 ATOM 4728 CA ASP 394P 12.158 26.228 39.001 1.00 0.00 0.1589.40 4.00 ATOM 4729 HA ASP 394P 12.442 26.445 37.971 1.00 0.00 0.0530.00 0.00 ATOM 4730 CB ASP 394P 12.883 27.277 39.851 1.00 0.00 −0.33612.77 4.00 ATOM 4731 HB1 ASP 394P 13.966 27.213 39.755 1.00 0.00 0.0530.00 0.00 ATOM 4732 HB2 ASP 394P 12.662 27.175 40.913 1.00 0.00 0.0530.00 0.00 ATOM 4733 CG ASP 394P 12.503 28.694 39.469 1.00 0.00 0.2979.82 4.00 ATOM 4734 OD1 ASP 394P 12.436 28.973 38.249 1.00 0.00 −0.5348.17 −18.95 ATOM 4735 OD2 ASP 394P 12.274 29.526 40.379 1.00 0.00 −0.5348.17 −18.95 ATOM 4736 C ASP 394P 12.720 24.838 39.313 1.00 0.00 0.3969.82 4.00 ATOM 4737 O ASP 394P 13.574 24.331 38.573 1.00 0.00 −0.3968.17 −17.40 ATOM 4738 N SER 395 12.260 24.231 40.409 1.00 0.00 −0.6509.00 −17.40 ATOM 4739 HN SER 395 11.569 24.708 41.006 1.00 0.00 0.4400.00 0.00 ATOM 4740 CA SER 395 12.727 22.900 40.767 1.00 0.00 0.158 9.404.00 ATOM 4741 HA SER 395 13.816 22.888 40.773 1.00 0.00 0.053 0.00 0.00ATOM 4742 CB SER 395 12.289 22.512 42.194 1.00 0.00 0.007 12.77 4.00ATOM 4743 HB1 SER 395 12.743 23.133 42.965 1.00 0.00 0.053 0.00 0.00ATOM 4744 HB2 SER 395 12.544 21.485 42.456 1.00 0.00 0.053 0.00 0.00ATOM 4745 OG SER 395 10.883 22.619 42.397 1.00 0.00 −0.537 11.04 −17.40ATOM 4746 HG SER 395 10.616 23.613 42.440 1.00 0.00 0.424 0.00 0.00 ATOM4747 C SER 395 12.208 21.884 39.740 1.00 0.00 0.396 9.82 4.00 ATOM 4748O SER 395 12.932 20.954 39.351 1.00 0.00 −0.396 8.17 −17.40 ATOM 4749 NPHE 396 10.964 22.054 39.290 1.00 0.00 −0.650 9.00 −17.40 ATOM 4750 HNPHE 396 10.380 22.827 39.640 1.00 0.00 0.440 0.00 0.00 ATOM 4751 CA PHE396 10.444 21.123 38.291 1.00 0.00 0.158 9.40 4.00 ATOM 4752 HA PHE 39610.405 20.111 38.696 1.00 0.00 0.053 0.00 0.00 ATOM 4753 CB PHE 3969.024 21.482 37.830 1.00 0.00 −0.106 12.77 4.00 ATOM 4754 HB1 PHE 3968.918 22.533 37.564 1.00 0.00 0.053 0.00 0.00 ATOM 4755 HB2 PHE 3968.270 21.289 38.593 1.00 0.00 0.053 0.00 0.00 ATOM 4756 CG PHE 396 8.58920.703 36.614 1.00 0.00 0.000 7.26 0.60 ATOM 4757 CD1 PHE 396 8.24219.354 36.720 1.00 0.00 −0.127 10.80 0.60 ATOM 4758 HD1 PHE 396 8.19218.888 37.704 1.00 0.00 0.127 0.00 0.00 ATOM 4759 CD2 PHE 396 8.63521.282 35.345 1.00 0.00 −0.127 10.80 0.60 ATOM 4760 HD2 PHE 396 8.89422.335 35.243 1.00 0.00 0.127 0.00 0.00 ATOM 4761 CE1 PHE 396 7.95918.595 35.588 1.00 0.00 −0.127 10.80 0.60 ATOM 4762 HE1 PHE 396 7.69217.542 35.688 1.00 0.00 0.127 0.00 0.00 ATOM 4763 CE2 PHE 396 8.35420.530 34.209 1.00 0.00 −0.127 10.80 0.60 ATOM 4764 HE2 PHE 396 8.39720.994 33.224 1.00 0.00 0.127 0.00 0.00 ATOM 4765 CZ PHE 396 8.01719.181 34.330 1.00 0.00 −0.127 10.80 0.60 ATOM 4766 HZ PHE 396 7.80018.589 33.440 1.00 0.00 0.127 0.00 0.00 ATOM 4767 C PHE 396 11.33521.114 37.058 1.00 0.00 0.396 9.82 4.00 ATOM 4768 O PHE 396 11.83220.067 36.649 1.00 0.00 −0.396 8.17 −17.40 ATOM 4769 N LYS 397S 11.53922.278 36.451 1.00 0.00 −0.650 9.00 −17.40 ATOM 4770 HN LYS 397S 11.11923.138 36.830 1.00 0.00 0.440 0.00 0.00 ATOM 4771 CA LYS 397S 12.35922.333 35.245 1.00 0.00 0.158 9.40 4.00 ATOM 4772 HA LYS 397S 11.99421.699 34.437 1.00 0.00 0.053 0.00 0.00 ATOM 4773 CB LYS 397S 12.31723.733 34.614 1.00 0.00 −0.106 12.77 4.00 ATOM 4774 HB1 LYS 397S 13.28124.049 34.216 1.00 0.00 0.053 0.00 0.00 ATOM 4775 HB2 LYS 397S 12.01824.508 35.319 1.00 0.00 0.053 0.00 0.00 ATOM 4776 CG LYS 397S 11.32623.833 33.437 1.00 0.00 −0.106 12.77 4.00 ATOM 4777 HG1 LYS 397S 10.28923.721 33.756 1.00 0.00 0.053 0.00 0.00 ATOM 4778 HG2 LYS 397S 11.49923.066 32.682 1.00 0.00 0.053 0.00 0.00 ATOM 4779 CD LYS 397S 11.41325.167 32.721 1.00 0.00 −0.106 12.77 4.00 ATOM 4780 HD1 LYS 397S 12.42925.388 32.395 1.00 0.00 0.053 0.00 0.00 ATOM 4781 HD2 LYS 397S 11.09725.992 33.359 1.00 0.00 0.053 0.00 0.00 ATOM 4782 CE LYS 397S 10.52825.204 31.474 1.00 0.00 0.099 12.77 4.00 ATOM 4783 HE1 LYS 397S 10.46826.235 31.127 1.00 0.00 0.053 0.00 0.00 ATOM 4784 HE2 LYS 397S 9.53924.832 31.744 1.00 0.00 0.053 0.00 0.00 ATOM 4785 NZ LYS 397S 11.03224.371 30.339 1.00 0.00 −0.045 13.25 −39.20 ATOM 4786 HZ1 LYS 397S10.384 24.448 29.541 1.00 0.00 0.280 0.00 0.00 ATOM 4787 HZ2 LYS 397S11.965 24.703 30.056 1.00 0.00 0.280 0.00 0.00 ATOM 4788 HZ3 LYS 397S11.093 23.386 30.636 1.00 0.00 0.280 0.00 0.00 ATOM 4789 C LYS 397S13.803 21.896 35.464 1.00 0.00 0.396 9.82 4.00 ATOM 4790 O LYS 397S14.410 21.302 34.577 1.00 0.00 −0.396 8.17 −17.40 ATOM 4791 N ALA 39814.355 22.178 36.639 1.00 0.00 −0.650 9.00 −17.40 ATOM 4792 HN ALA 39813.810 22.681 37.354 1.00 0.00 0.440 0.00 0.00 ATOM 4793 CA ALA 39815.736 21.775 36.921 1.00 0.00 0.158 9.40 4.00 ATOM 4794 HA ALA 39816.397 22.102 36.119 1.00 0.00 0.053 0.00 0.00 ATOM 4795 CB ALA 39816.221 22.427 38.194 1.00 0.00 −0.159 16.15 4.00 ATOM 4796 HB1 ALA 39817.247 22.119 38.392 1.00 0.00 0.053 0.00 0.00 ATOM 4797 HB2 ALA 39816.181 23.510 38.085 1.00 0.00 0.053 0.00 0.00 ATOM 4798 HB3 ALA 39815.584 22.121 39.024 1.00 0.00 0.053 0.00 0.00 ATOM 4799 C ALA 39815.832 20.252 37.041 1.00 0.00 0.396 9.82 4.00 ATOM 4800 O ALA 39816.681 19.627 36.412 1.00 0.00 −0.396 8.17 −17.40 ATOM 4801 N PHE 39914.954 19.658 37.846 1.00 0.00 −0.650 9.00 −17.40 ATOM 4802 HN PHE 39914.258 20.228 38.347 1.00 0.00 0.440 0.00 0.00 ATOM 4803 CA PHE 39914.963 18.210 38.029 1.00 0.00 0.158 9.40 4.00 ATOM 4804 HA PHE 39915.946 17.870 38.355 1.00 0.00 0.053 0.00 0.00 ATOM 4805 CB PHE 39913.982 17.806 39.132 1.00 0.00 −0.106 12.77 4.00 ATOM 4806 HB1 PHE 39913.999 16.720 39.226 1.00 0.00 0.053 0.00 0.00 ATOM 4807 HB2 PHE 39912.986 18.149 38.849 1.00 0.00 0.053 0.00 0.00 ATOM 4808 CG PHE 39914.305 18.391 40.484 1.00 0.00 0.000 7.26 0.60 ATOM 4809 CD1 PHE 39913.472 18.153 41.565 1.00 0.00 −0.127 10.80 0.60 ATOM 4810 HD1 PHE 39912.582 17.538 41.430 1.00 0.00 0.127 0.00 0.00 ATOM 4811 CD2 PHE 39915.441 19.181 40.673 1.00 0.00 −0.127 10.80 0.60 ATOM 4812 HD2 PHE 39916.105 19.376 39.831 1.00 0.00 0.127 0.00 0.00 ATOM 4813 CE1 PHE 39913.754 18.690 42.833 1.00 0.00 −0.127 10.80 0.60 ATOM 4814 HE1 PHE 39913.089 18.492 43.674 1.00 0.00 0.127 0.00 0.00 ATOM 4815 CE2 PHE 39915.735 19.720 41.917 1.00 0.00 −0.127 10.80 0.60 ATOM 4816 HE2 PHE 39916.625 20.334 42.047 1.00 0.00 0.127 0.00 0.00 ATOM 4817 CZ PHE 39914.889 19.476 43.005 1.00 0.00 −0.127 10.80 0.60 ATOM 4818 HZ PHE 39915.118 19.899 43.982 1.00 0.00 0.127 0.00 0.00 ATOM 4819 C PHE 39914.619 17.497 36.714 1.00 0.00 0.396 9.82 4.00 ATOM 4820 O PHE 39915.227 16.474 36.387 1.00 0.00 −0.396 8.17 −17.40 ATOM 4821 N ALA 40013.656 18.040 35.966 1.00 0.00 −0.650 9.00 −17.40 ATOM 4822 HN ALA 40013.181 18.888 36.304 1.00 0.00 0.440 0.00 0.00 ATOM 4823 CA ALA 40013.253 17.468 34.680 1.00 0.00 0.158 9.40 4.00 ATOM 4824 HA ALA 40012.856 16.464 34.833 1.00 0.00 0.053 0.00 0.00 ATOM 4825 CB ALA 40012.158 18.330 34.037 1.00 0.00 −0.159 16.15 4.00 ATOM 4826 HB1 ALA 40011.866 17.894 33.081 1.00 0.00 0.053 0.00 0.00 ATOM 4827 HB2 ALA 40011.291 18.369 34.697 1.00 0.00 0.053 0.00 0.00 ATOM 4828 HB3 ALA 40012.537 19.339 33.875 1.00 0.00 0.053 0.00 0.00 ATOM 4829 C ALA 40014.461 17.396 33.748 1.00 0.00 0.396 9.82 4.00 ATOM 4830 O ALA 40014.760 16.355 33.164 1.00 0.00 −0.396 8.17 −17.40 ATOM 4831 N LYS 401S15.141 18.529 33.616 1.00 0.00 −0.650 9.00 −17.40 ATOM 4832 HN LYS 401S14.820 19.359 34.134 1.00 0.00 0.440 0.00 0.00 ATOM 4833 CA LYS 401S16.318 18.647 32.772 1.00 0.00 0.158 9.40 4.00 ATOM 4834 HA LYS 401S16.078 18.348 31.751 1.00 0.00 0.053 0.00 0.00 ATOM 4835 CB LYS 401S16.755 20.121 32.746 1.00 0.00 −0.106 12.77 4.00 ATOM 4836 HB1 LYS 401S17.064 20.396 33.754 1.00 0.00 0.053 0.00 0.00 ATOM 4837 HB2 LYS 401S15.902 20.717 32.422 1.00 0.00 0.053 0.00 0.00 ATOM 4838 CG LYS 401S17.911 20.454 31.818 1.00 0.00 −0.106 12.77 4.00 ATOM 4839 HG1 LYS 401S17.794 19.909 30.880 1.00 0.00 0.053 0.00 0.00 ATOM 4840 HG2 LYS 401S18.851 20.167 32.289 1.00 0.00 0.053 0.00 0.00 ATOM 4841 CD LYS 401S17.923 21.958 31.534 1.00 0.00 −0.106 12.77 4.00 ATOM 4842 HD1 LYS 401S17.695 22.540 32.426 1.00 0.00 0.053 0.00 0.00 ATOM 4843 HD2 LYS 401S17.188 22.233 30.777 1.00 0.00 0.053 0.00 0.00 ATOM 4844 CE LYS 401S19.282 22.428 31.028 1.00 0.00 0.099 12.77 4.00 ATOM 4845 HE1 LYS 401S19.259 23.480 30.744 1.00 0.00 0.053 0.00 0.00 ATOM 4846 HE2 LYS 401S19.599 21.860 30.153 1.00 0.00 0.053 0.00 0.00 ATOM 4847 NZ LYS 401S20.344 22.268 32.078 1.00 0.00 −0.045 13.25 −39.20 ATOM 4848 HZ1 LYS401S 21.247 22.593 31.705 1.00 0.00 0.280 0.00 0.00 ATOM 4849 HZ2 LYS401S 20.094 22.825 32.907 1.00 0.00 0.280 0.00 0.00 ATOM 4850 HZ3 LYS401S 20.419 21.275 32.342 1.00 0.00 0.280 0.00 0.00 ATOM 4851 C LYS 401S17.442 17.743 33.303 1.00 0.00 0.396 9.82 4.00 ATOM 4852 O LYS 401S18.121 17.060 32.542 1.00 0.00 −0.396 8.17 −17.40 ATOM 4853 N ALA 40217.622 17.711 34.613 1.00 0.00 −0.650 9.00 −17.40 ATOM 4854 HN ALA 40217.021 18.277 35.228 1.00 0.00 0.440 0.00 0.00 ATOM 4855 CA ALA 40218.665 16.879 35.185 1.00 0.00 0.158 9.40 4.00 ATOM 4856 HA ALA 40219.660 17.134 34.822 1.00 0.00 0.053 0.00 0.00 ATOM 4857 CB ALA 40218.727 17.098 36.685 1.00 0.00 −0.159 16.15 4.00 ATOM 4858 HB1 ALA 40219.510 16.472 37.112 1.00 0.00 0.053 0.00 0.00 ATOM 4859 HB2 ALA 40218.946 18.145 36.891 1.00 0.00 0.053 0.00 0.00 ATOM 4860 HB3 ALA 40217.768 16.833 37.131 1.00 0.00 0.053 0.00 0.00 ATOM 4861 C ALA 40218.480 15.384 34.874 1.00 0.00 0.396 9.82 4.00 ATOM 4862 O ALA 40219.461 14.647 34.746 1.00 0.00 −0.396 8.17 −17.40 ATOM 4863 N LEU 40317.239 14.933 34.732 1.00 0.00 −0.650 9.00 −17.40 ATOM 4864 HN LEU 40316.442 15.581 34.812 1.00 0.00 0.440 0.00 0.00 ATOM 4865 CA LEU 40317.003 13.514 34.461 1.00 0.00 0.158 9.40 4.00 ATOM 4866 HA LEU 40317.914 12.967 34.703 1.00 0.00 0.053 0.00 0.00 ATOM 4867 CB LEU 40315.935 12.977 35.418 1.00 0.00 −0.106 12.77 4.00 ATOM 4868 HB1 LEU 40315.794 11.898 35.351 1.00 0.00 0.053 0.00 0.00 ATOM 4869 HB2 LEU 40314.946 13.404 35.250 1.00 0.00 0.053 0.00 0.00 ATOM 4870 CG LEU 40316.244 13.250 36.895 1.00 0.00 −0.053 9.40 4.00 ATOM 4871 HG LEU 40316.466 14.307 37.040 1.00 0.00 0.053 0.00 0.00 ATOM 4872 CD1 LEU 40315.056 12.878 37.748 1.00 0.00 −0.159 16.15 4.00 ATOM 4873 HD1 LEU 40315.284 13.075 38.795 1.00 0.00 0.053 0.00 0.00 ATOM 4874 HD1 LEU 40314.192 13.470 37.447 1.00 0.00 0.053 0.00 0.00 ATOM 4875 HD1 LEU 40314.832 11.819 37.618 1.00 0.00 0.053 0.00 0.00 ATOM 4876 CD2 LEU 40317.486 12.482 37.325 1.00 0.00 −0.159 16.15 4.00 ATOM 4877 HD2 LEU 40317.693 12.685 38.375 1.00 0.00 0.053 0.00 0.00 ATOM 4878 HD2 LEU 40317.318 11.413 37.188 1.00 0.00 0.053 0.00 0.00 ATOM 4879 HD2 LEU 40318.336 12.796 36.719 1.00 0.00 0.053 0.00 0.00 ATOM 4880 C LEU 40316.640 13.178 33.008 1.00 0.00 0.396 9.82 4.00 ATOM 4881 O LEU 40316.375 12.018 32.687 1.00 0.00 −0.396 8.17 −17.40 ATOM 4882 N GLY 40416.632 14.187 32.138 1.00 0.00 −0.650 9.00 −17.40 ATOM 4883 HN GLY 40416.826 15.143 32.468 1.00 0.00 0.440 0.00 0.00 ATOM 4884 CA GLY 40416.353 13.958 30.729 1.00 0.00 0.105 9.40 4.00 ATOM 4885 HA1 GLY 40416.786 12.992 30.467 1.00 0.00 0.053 0.00 0.00 ATOM 4886 HA2 GLY 40416.817 14.771 30.172 1.00 0.00 0.053 0.00 0.00 ATOM 4887 C GLY 40414.906 13.907 30.269 1.00 0.00 0.396 9.82 4.00 ATOM 4888 O GLY 40414.614 13.380 29.189 1.00 0.00 −0.396 8.17 −17.40 ATOM 4889 N VAL 40514.004 14.458 31.079 1.00 0.00 −0.650 9.00 −17.40 ATOM 4890 HN VAL 40514.325 14.875 31.964 1.00 0.00 0.440 0.00 0.00 ATOM 4891 CA VAL 40512.576 14.495 30.765 1.00 0.00 0.158 9.40 4.00 ATOM 4892 HA VAL 40512.332 13.622 30.158 1.00 0.00 0.053 0.00 0.00 ATOM 4893 CB VAL 40511.723 14.509 32.064 1.00 0.00 −0.053 9.40 4.00 ATOM 4894 HB VAL 40512.067 15.303 32.725 1.00 0.00 0.053 0.00 0.00 ATOM 4895 CG1 VAL 40510.258 14.749 31.720 1.00 0.00 −0.159 16.15 4.00 ATOM 4896 HG1 VAL 4059.666 14.757 32.635 1.00 0.00 0.053 0.00 0.00 ATOM 4897 HG1 VAL 40510.155 15.708 31.212 1.00 0.00 0.053 0.00 0.00 ATOM 4898 HG1 VAL 4059.902 13.953 31.065 1.00 0.00 0.053 0.00 0.00 ATOM 4899 CG2 VAL 40511.890 13.204 32.817 1.00 0.00 −0.159 16.15 4.00 ATOM 4900 HG2 VAL 40511.286 13.227 33.724 1.00 0.00 0.053 0.00 0.00 ATOM 4901 HG2 VAL 40511.564 12.376 32.187 1.00 0.00 0.053 0.00 0.00 ATOM 4902 HG2 VAL 40512.938 13.068 33.081 1.00 0.00 0.053 0.00 0.00 ATOM 4903 C VAL 40512.283 15.779 29.994 1.00 0.00 0.396 9.82 4.00 ATOM 4904 O VAL 40512.974 16.789 30.189 1.00 0.00 −0.396 8.17 −17.40 ATOM 4905 N MET 40611.282 15.752 29.115 1.00 0.00 −0.650 9.00 −17.40 ATOM 4906 HN MET 40610.753 14.881 28.961 1.00 0.00 0.440 0.00 0.00 ATOM 4907 CA MET 40610.935 16.960 28.370 1.00 0.00 0.158 9.40 4.00 ATOM 4908 HA MET 40611.792 17.337 27.813 1.00 0.00 0.053 0.00 0.00 ATOM 4909 CB MET 4069.789 16.709 27.373 1.00 0.00 −0.106 12.77 4.00 ATOM 4910 HB1 MET 4068.943 17.334 27.660 1.00 0.00 0.053 0.00 0.00 ATOM 4911 HB2 MET 4069.520 15.653 27.420 1.00 0.00 0.053 0.00 0.00 ATOM 4912 CG MET 40610.137 17.038 25.904 1.00 0.00 −0.041 12.77 4.00 ATOM 4913 HG1 MET 4069.202 17.183 25.362 1.00 0.00 0.053 0.00 0.00 ATOM 4914 HG2 MET 40610.698 16.197 25.496 1.00 0.00 0.053 0.00 0.00 ATOM 4915 SD MET 40611.159 18.553 25.639 1.00 0.00 −0.130 16.39 −6.40 ATOM 4916 CE MET 4069.938 19.798 25.460 1.00 0.00 −0.094 16.15 4.00 ATOM 4917 HE1 MET 40610.421 20.760 25.294 1.00 0.00 0.053 0.00 0.00 ATOM 4918 HE2 MET 4069.299 19.561 24.608 1.00 0.00 0.053 0.00 0.00 ATOM 4919 HE3 MET 4069.332 19.846 26.365 1.00 0.00 0.053 0.00 0.00 ATOM 4920 C MET 406 10.49817.924 29.460 1.00 0.00 0.396 9.82 4.00 ATOM 4921 O MET 406 9.661 17.58230.292 1.00 0.00 −0.396 8.17 −17.40 ATOM 4922 N ASP 407P 11.075 19.12329.461 1.00 0.00 −0.650 9.00 −17.40 ATOM 4923 HN ASP 407P 11.738 19.36628.711 1.00 0.00 0.440 0.00 0.00 ATOM 4924 CA ASP 407P 10.786 20.09430.500 1.00 0.00 0.158 9.40 4.00 ATOM 4925 HA ASP 407P 10.340 19.54931.332 1.00 0.00 0.053 0.00 0.00 ATOM 4926 CB ASP 407P 12.109 20.65731.034 1.00 0.00 −0.336 12.77 4.00 ATOM 4927 HB1 ASP 407P 12.762 19.88731.445 1.00 0.00 0.053 0.00 0.00 ATOM 4928 HB2 ASP 407P 11.969 21.38531.832 1.00 0.00 0.053 0.00 0.00 ATOM 4929 CG ASP 407P 12.924 21.36529.967 1.00 0.00 0.297 9.82 4.00 ATOM 4930 OD1 ASP 407P 12.695 21.14228.764 1.00 0.00 −0.534 8.17 −18.95 ATOM 4931 OD2 ASP 407P 13.827 22.13930.341 1.00 0.00 −0.534 8.17 −18.95 ATOM 4932 C ASP 407P 9.834 21.24630.197 1.00 0.00 0.396 9.82 4.00 ATOM 4933 O ASP 407P 9.622 22.09731.064 1.00 0.00 −0.396 8.17 −17.40 ATOM 4934 N ASP 408P 9.247 21.29129.004 1.00 0.00 −0.650 9.00 −17.40 ATOM 4935 HN ASP 408P 9.434 20.56028.302 1.00 0.00 0.440 0.00 0.00 ATOM 4936 CA ASP 408P 8.332 22.39228.703 1.00 0.00 0.158 9.40 4.00 ATOM 4937 HA ASP 408P 8.741 23.30929.126 1.00 0.00 0.053 0.00 0.00 ATOM 4938 CB ASP 408P 8.215 22.60527.179 1.00 0.00 −0.336 12.77 4.00 ATOM 4939 HB1 ASP 408P 9.179 22.69526.679 1.00 0.00 0.053 0.00 0.00 ATOM 4940 HB2 ASP 408P 7.665 23.50626.908 1.00 0.00 0.053 0.00 0.00 ATOM 4941 CG ASP 408P 7.494 21.46326.459 1.00 0.00 0.297 9.82 4.00 ATOM 4942 OD1 ASP 408P 7.611 20.29626.894 1.00 0.00 −0.534 8.17 −18.95 ATOM 4943 OD2 ASP 408P 6.827 21.73325.432 1.00 0.00 −0.534 8.17 −18.95 ATOM 4944 C ASP 408P 6.979 22.08129.323 1.00 0.00 0.396 9.82 4.00 ATOM 4945 O ASP 408P 6.744 20.94429.753 1.00 0.00 −0.396 8.17 −17.40 ATOM 4946 N LEU 409 6.113 23.08829.422 1.00 0.00 −0.650 9.00 −17.40 ATOM 4947 HN LEU 409 6.387 24.02329.089 1.00 0.00 0.440 0.00 0.00 ATOM 4948 CA LEU 409 4.783 22.89429.993 1.00 0.00 0.158 9.40 4.00 ATOM 4949 HA LEU 409 4.532 21.83930.113 1.00 0.00 0.053 0.00 0.00 ATOM 4950 CB LEU 409 4.713 23.52731.385 1.00 0.00 −0.106 12.77 4.00 ATOM 4951 HB1 LEU 409 3.690 23.42431.749 1.00 0.00 0.053 0.00 0.00 ATOM 4952 HB2 LEU 409 4.989 24.57731.291 1.00 0.00 0.053 0.00 0.00 ATOM 4953 CG LEU 409 5.633 22.91032.440 1.00 0.00 −0.053 9.40 4.00 ATOM 4954 HG LEU 409 6.098 22.00832.041 1.00 0.00 0.053 0.00 0.00 ATOM 4955 CD1 LEU 409 6.718 23.90532.822 1.00 0.00 −0.159 16.15 4.00 ATOM 4956 HD1 LEU 409 7.370 23.46033.573 1.00 0.00 0.053 0.00 0.00 ATOM 4957 HD1 LEU 409 7.303 24.16131.939 1.00 0.00 0.053 0.00 0.00 ATOM 4958 HD1 LEU 409 6.258 24.80633.227 1.00 0.00 0.053 0.00 0.00 ATOM 4959 CD2 LEU 409 4.812 22.50433.650 1.00 0.00 −0.159 16.15 4.00 ATOM 4960 HD2 LEU 409 5.466 22.06434.402 1.00 0.00 0.053 0.00 0.00 ATOM 4961 HD2 LEU 409 4.318 23.38234.066 1.00 0.00 0.053 0.00 0.00 ATOM 4962 HD2 LEU 409 4.060 21.77333.351 1.00 0.00 0.053 0.00 0.00 ATOM 4963 C LEU 409 3.678 23.506 29.1211.00 0.00 0.396 9.82 4.00 ATOM 4964 O LEU 409 3.859 24.596 28.566 1.000.00 −0.396 8.17 −17.40 ATOM 4965 N LYS 410S 2.534 22.827 28.991 1.000.00 −0.650 9.00 −17.40 ATOM 4966 HN LYS 410S 2.428 21.905 29.438 1.000.00 0.440 0.00 0.00 ATOM 4967 CA LYS 410S 1.428 23.395 28.211 1.00 0.000.158 9.40 4.00 ATOM 4968 HA LYS 410S 1.779 24.325 27.765 1.00 0.000.053 0.00 0.00 ATOM 4969 CB LYS 410S 1.010 22.459 27.068 1.00 0.00−0.106 12.77 4.00 ATOM 4970 HB1 LYS 410S 0.173 22.916 26.540 1.00 0.000.053 0.00 0.00 ATOM 4971 HB2 LYS 410S 0.715 21.502 27.500 1.00 0.000.053 0.00 0.00 ATOM 4972 CG LYS 410S 2.116 22.183 26.036 1.00 0.00−0.106 12.77 4.00 ATOM 4973 HG1 LYS 410S 1.820 21.423 25.312 1.00 0.000.053 0.00 0.00 ATOM 4974 HG2 LYS 410S 3.034 21.829 26.504 1.00 0.000.053 0.00 0.00 ATOM 4975 CD LYS 410S 2.480 23.428 25.242 1.00 0.00−0.106 12.77 4.00 ATOM 4976 HD1 LYS 410S 3.026 24.146 25.852 1.00 0.000.053 0.00 0.00 ATOM 4977 HD2 LYS 410S 1.592 23.934 24.862 1.00 0.000.053 0.00 0.00 ATOM 4978 CE LYS 410S 3.363 23.089 24.036 1.00 0.000.099 12.77 4.00 ATOM 4979 HE1 LYS 410S 2.905 22.330 23.401 1.00 0.000.053 0.00 0.00 ATOM 4980 HE2 LYS 410S 4.336 22.705 24.343 1.00 0.000.053 0.00 0.00 ATOM 4981 NZ LYS 410S 3.615 24.299 23.171 1.00 0.00−0.045 13.25 −39.20 ATOM 4982 HZ1 LYS 410S 4.209 24.033 22.373 1.00 0.000.280 0.00 0.00 ATOM 4983 HZ2 LYS 410S 2.717 24.665 22.822 1.00 0.000.280 0.00 0.00 ATOM 4984 HZ3 LYS 410S 4.089 25.025 23.726 1.00 0.000.280 0.00 0.00 ATOM 4985 C LYS 410S 0.266 23.647 29.168 1.00 0.00 0.3969.82 4.00 ATOM 4986 O LYS 410S −0.254 22.722 29.794 1.00 0.00 −0.3968.17 −17.40 ATOM 4987 N SER 411 −0.153 24.904 29.276 1.00 0.00 −0.6509.00 −17.40 ATOM 4988 HN SER 411 0.275 25.630 28.685 1.00 0.00 0.4400.00 0.00 ATOM 4989 CA SER 411 −1.208 25.276 30.215 1.00 0.00 0.158 9.404.00 ATOM 4990 HA SER 411 −1.316 26.360 30.247 1.00 0.00 0.053 0.00 0.00ATOM 4991 CB SER 411 −2.575 24.744 29.766 1.00 0.00 0.007 12.77 4.00ATOM 4992 HB1 SER 411 −3.293 24.834 30.581 1.00 0.00 0.053 0.00 0.00ATOM 4993 HB2 SER 411 −2.488 23.695 29.481 1.00 0.00 0.053 0.00 0.00ATOM 4994 OG SER 411 −3.042 25.493 28.648 1.00 0.00 −0.537 11.04 −17.40ATOM 4995 HG SER 411 −2.644 26.442 28.680 1.00 0.00 0.424 0.00 0.00 ATOM4996 C SER 411 −0.865 24.773 31.618 1.00 0.00 0.396 9.82 4.00 ATOM 4997O SER 411 −1.746 24.405 32.403 1.00 0.00 −0.396 8.17 −17.40 ATOM 4998 NGLY 412 0.431 24.757 31.928 1.00 0.00 −0.650 9.00 −17.40 ATOM 4999 HNGLY 412 1.128 25.045 31.227 1.00 0.00 0.440 0.00 0.00 ATOM 5000 CA GLY412 0.868 24.334 33.253 1.00 0.00 0.105 9.40 4.00 ATOM 5001 HA1 GLY 4120.102 24.635 33.968 1.00 0.00 0.053 0.00 0.00 ATOM 5002 HA2 GLY 4121.817 24.826 33.463 1.00 0.00 0.053 0.00 0.00 ATOM 5003 C GLY 412 1.09122.835 33.445 1.00 0.00 0.396 9.82 4.00 ATOM 5004 O GLY 412 1.614 22.42134.468 1.00 0.00 −0.396 8.17 −17.40 ATOM 5005 N VAL 413 0.706 22.02732.460 1.00 0.00 −0.650 9.00 −17.40 ATOM 5006 HN VAL 413 0.296 22.43931.610 1.00 0.00 0.440 0.00 0.00 ATOM 5007 CA VAL 413 0.845 20.56532.543 1.00 0.00 0.158 9.40 4.00 ATOM 5008 HA VAL 413 0.832 20.18333.564 1.00 0.00 0.053 0.00 0.00 ATOM 5009 CB VAL 413 −0.312 19.86531.794 1.00 0.00 −0.053 9.40 4.00 ATOM 5010 HB VAL 413 −0.274 20.09030.728 1.00 0.00 0.053 0.00 0.00 ATOM 5011 CG1 VAL 413 −0.225 18.31631.967 1.00 0.00 −0.159 16.15 4.00 ATOM 5012 HG1 VAL 413 −1.048 17.84331.432 1.00 0.00 0.053 0.00 0.00 ATOM 5013 HG1 VAL 413 0.722 17.95731.564 1.00 0.00 0.053 0.00 0.00 ATOM 5014 HG1 VAL 413 −0.287 18.06433.025 1.00 0.00 0.053 0.00 0.00 ATOM 5015 CG2 VAL 413 −1.647 20.41132.298 1.00 0.00 −0.159 16.15 4.00 ATOM 5016 HG2 VAL 413 −2.463 19.91831.770 1.00 0.00 0.053 0.00 0.00 ATOM 5017 HG2 VAL 413 −1.737 20.22033.367 1.00 0.00 0.053 0.00 0.00 ATOM 5018 HG2 VAL 413 −1.693 21.48432.116 1.00 0.00 0.053 0.00 0.00 ATOM 5019 C VAL 413 2.141 20.042 31.9401.00 0.00 0.396 9.82 4.00 ATOM 5020 O VAL 413 2.458 20.348 30.792 1.000.00 −0.396 8.17 −17.40 ATOM 5021 N PRO 414 2.911 19.246 32.701 1.000.00 −0.422 9.00 −17.40 ATOM 5022 CD PRO 414 2.848 19.043 34.162 1.000.00 0.105 12.77 4.00 ATOM 5023 HD1 PRO 414 1.844 18.758 34.479 1.000.00 0.053 0.00 0.00 ATOM 5024 HD2 PRO 414 3.118 19.951 34.700 1.00 0.000.053 0.00 0.00 ATOM 5025 CA PRO 414 4.164 18.709 32.153 1.00 0.00 0.1589.40 4.00 ATOM 5026 HA PRO 414 4.734 19.453 31.597 1.00 0.00 0.053 0.000.00 ATOM 5027 CB PRO 414 4.937 18.288 33.402 1.00 0.00 −0.106 12.774.00 ATOM 5028 HB1 PRO 414 5.563 19.100 33.769 1.00 0.00 0.053 0.00 0.00ATOM 5029 HB2 PRO 414 5.584 17.436 33.194 1.00 0.00 0.053 0.00 0.00 ATOM5030 CG PRO 414 3.845 17.939 34.373 1.00 0.00 −0.106 12.77 4.00 ATOM5031 HG1 PRO 414 4.220 17.917 35.396 1.00 0.00 0.053 0.00 0.00 ATOM 5032HG2 PRO 414 3.421 16.958 34.154 1.00 0.00 0.053 0.00 0.00 ATOM 5033 CPRO 414 3.936 17.545 31.187 1.00 0.00 0.396 9.82 4.00 ATOM 5034 O PRO414 2.876 16.910 31.184 1.00 0.00 −0.396 8.17 −17.40 ATOM 5035 N ARG415G 4.941 17.277 30.367 1.00 0.00 −0.650 9.00 −17.40 ATOM 5036 HN ARG415G 5.792 17.853 30.431 1.00 0.00 0.440 0.00 0.00 ATOM 5037 CA ARG 415G4.903 16.210 29.381 1.00 0.00 0.158 9.40 4.00 ATOM 5038 HA ARG 415G4.109 16.396 28.657 1.00 0.00 0.053 0.00 0.00 ATOM 5039 CB ARG 415G6.252 16.161 28.659 1.00 0.00 −0.106 12.77 4.00 ATOM 5040 HB1 ARG 415G6.262 15.284 28.010 1.00 0.00 0.053 0.00 0.00 ATOM 5041 HB2 ARG 415G7.039 16.091 29.409 1.00 0.00 0.053 0.00 0.00 ATOM 5042 CG ARG 415G6.539 17.371 27.801 1.00 0.00 −0.106 12.77 4.00 ATOM 5043 HG1 ARG 415G7.611 17.563 27.762 1.00 0.00 0.053 0.00 0.00 ATOM 5044 HG2 ARG 415G6.042 18.251 28.208 1.00 0.00 0.053 0.00 0.00 ATOM 5045 CD ARG 415G6.037 17.146 26.382 1.00 0.00 0.374 12.77 4.00 ATOM 5046 HD1 ARG 415G4.999 16.812 26.365 1.00 0.00 0.053 0.00 0.00 ATOM 5047 HD2 ARG 415G6.621 16.389 25.858 1.00 0.00 0.053 0.00 0.00 ATOM 5048 NE ARG 415G6.104 18.361 25.583 1.00 0.00 −0.819 9.00 −24.67 ATOM 5049 HE ARG 415G6.546 19.191 26.001 1.00 0.00 0.407 0.00 0.00 ATOM 5050 CZ ARG 415G5.628 18.463 24.345 1.00 0.00 0.796 6.95 4.00 ATOM 5051 NH1 ARG 415G5.051 17.409 23.767 1.00 0.00 −0.746 9.00 −24.67 ATOM 5052 HH1 ARG 415G4.681 17.485 22.808 1.00 0.00 0.407 0.00 0.00 ATOM 5053 HH1 ARG 415G4.974 16.518 24.279 1.00 0.00 0.407 0.00 0.00 ATOM 5054 NH2 ARG 415G5.721 19.615 23.692 1.00 0.00 −0.746 9.00 −24.67 ATOM 5055 HH2 ARG 415G5.352 19.694 22.733 1.00 0.00 0.407 0.00 0.00 ATOM 5056 HH2 ARG 415G6.161 20.429 24.144 1.00 0.00 0.407 0.00 0.00 ATOM 5057 C ARG 415G 4.64114.874 30.065 1.00 0.00 0.396 9.82 4.00 ATOM 5058 O ARG 415G 5.39814.487 30.954 1.00 0.00 −0.396 8.17 −17.40 ATOM 5059 N ALA 416 3.57714.187 29.651 1.00 0.00 −0.650 9.00 −17.40 ATOM 5060 HN ALA 416 3.00414.589 28.895 1.00 0.00 0.440 0.00 0.00 ATOM 5061 CA ALA 416 3.17112.886 30.210 1.00 0.00 0.158 9.40 4.00 ATOM 5062 HA ALA 416 2.30912.445 29.707 1.00 0.00 0.053 0.00 0.00 ATOM 5063 CB ALA 416 4.29511.838 30.014 1.00 0.00 −0.159 16.15 4.00 ATOM 5064 HB1 ALA 416 3.97810.882 30.432 1.00 0.00 0.053 0.00 0.00 ATOM 5065 HB2 ALA 416 4.49911.718 28.950 1.00 0.00 0.053 0.00 0.00 ATOM 5066 HB3 ALA 416 5.19912.174 30.521 1.00 0.00 0.053 0.00 0.00 ATOM 5067 C ALA 416 2.779 12.95131.691 1.00 0.00 0.396 9.82 4.00 ATOM 5068 O ALA 416 2.675 11.919 32.3751.00 0.00 −0.396 8.17 −17.40 ATOM 5069 N GLY 417 2.554 14.157 32.1921.00 0.00 −0.650 9.00 −17.40 ATOM 5070 HN GLY 417 2.639 14.991 31.5941.00 0.00 0.440 0.00 0.00 ATOM 5071 CA GLY 417 2.185 14.293 33.593 1.000.00 0.105 9.40 4.00 ATOM 5072 HA1 GLY 417 2.314 15.337 33.878 1.00 0.000.053 0.00 0.00 ATOM 5073 HA2 GLY 417 2.839 13.648 34.180 1.00 0.000.053 0.00 0.00 ATOM 5074 C GLY 417 0.756 13.907 33.918 1.00 0.00 0.3969.82 4.00 ATOM 5075 O GLY 417 −0.144 14.019 33.082 1.00 0.00 −0.396 8.17−17.40 ATOM 5076 N TYR 418 0.560 13.433 35.142 1.00 0.00 −0.650 9.00−17.40 ATOM 5077 HN TYR 418 1.374 13.328 35.763 1.00 0.00 0.440 0.000.00 ATOM 5078 CA TYR 418 −0.754 13.053 35.650 1.00 0.00 0.158 9.40 4.00ATOM 5079 HA TYR 418 −1.453 13.586 35.006 1.00 0.00 0.053 0.00 0.00 ATOM5080 CB TYR 418 −0.960 11.539 35.611 1.00 0.00 −0.106 12.77 4.00 ATOM5081 HB1 TYR 418 −0.313 11.038 36.332 1.00 0.00 0.053 0.00 0.00 ATOM5082 HB2 TYR 418 −0.732 11.139 34.622 1.00 0.00 0.053 0.00 0.00 ATOM5083 CG TYR 418 −2.378 11.182 35.937 1.00 0.00 0.000 7.26 0.60 ATOM 5084CD1 TYR 418 −3.413 11.539 35.076 1.00 0.00 −0.127 10.80 0.60 ATOM 5085HD1 TYR 418 −3.182 12.053 34.143 1.00 0.00 0.127 0.00 0.00 ATOM 5086 CE1TYR 418 −4.738 11.249 35.389 1.00 0.00 −0.127 10.80 0.60 ATOM 5087 HE1TYR 418 −5.538 11.529 34.704 1.00 0.00 0.127 0.00 0.00 ATOM 5088 CD2 TYR418 −2.701 10.531 37.127 1.00 0.00 −0.127 10.80 0.60 ATOM 5089 HD2 TYR418 −1.904 10.243 37.813 1.00 0.00 0.127 0.00 0.00 ATOM 5090 CE2 TYR 418−4.023 10.242 37.455 1.00 0.00 −0.127 10.80 0.60 ATOM 5091 HE2 TYR 418−4.261 9.739 38.392 1.00 0.00 0.127 0.00 0.00 ATOM 5092 CZ TYR 418−5.030 10.601 36.577 1.00 0.00 0.026 7.26 0.60 ATOM 5093 OH TYR 418−6.327 10.294 36.871 1.00 0.00 −0.451 10.94 −17.40 ATOM 5094 HH TYR 418−6.872 11.162 36.969 1.00 0.00 0.424 0.00 0.00 ATOM 5095 C TYR 418−0.747 13.534 37.105 1.00 0.00 0.396 9.82 4.00 ATOM 5096 O TYR 418 0.06813.076 37.893 1.00 0.00 −0.396 8.17 −17.40 ATOM 5097 N ARG 419G −1.66314.446 37.449 1.00 0.00 −0.650 9.00 −17.40 ATOM 5098 HN ARG 419G −2.36014.731 36.747 1.00 0.00 0.440 0.00 0.00 ATOM 5099 CA ARG 419G −1.71915.058 38.780 1.00 0.00 0.158 9.40 4.00 ATOM 5100 HA ARG 419G −2.45915.856 38.726 1.00 0.00 0.053 0.00 0.00 ATOM 5101 CB ARG 419G −2.16514.066 39.854 1.00 0.00 −0.106 12.77 4.00 ATOM 5102 HB1 ARG 419G −2.20414.502 40.852 1.00 0.00 0.053 0.00 0.00 ATOM 5103 HB2 ARG 419G −1.50613.201 39.939 1.00 0.00 0.053 0.00 0.00 ATOM 5104 CG ARG 419G −3.56813.491 39.602 1.00 0.00 −0.106 12.77 4.00 ATOM 5105 HG1 ARG 419G −3.56712.766 38.787 1.00 0.00 0.053 0.00 0.00 ATOM 5106 HG2 ARG 419G −4.28214.270 39.337 1.00 0.00 0.053 0.00 0.00 ATOM 5107 CD ARG 419G −4.11612.781 40.832 1.00 0.00 0.374 12.77 4.00 ATOM 5108 HD1 ARG 419G −3.44511.990 41.168 1.00 0.00 0.053 0.00 0.00 ATOM 5109 HD2 ARG 419G −5.08412.323 40.630 1.00 0.00 0.053 0.00 0.00 ATOM 5110 NE ARG 419G −4.29513.708 41.950 1.00 0.00 −0.819 9.00 −24.67 ATOM 5111 HE ARG 419G −3.56513.732 42.676 1.00 0.00 0.407 0.00 0.00 ATOM 5112 CZ ARG 419G −5.34114.524 42.091 1.00 0.00 0.796 6.95 4.00 ATOM 5113 NH1 ARG 419G −6.31514.527 41.187 1.00 0.00 −0.746 9.00 −24.67 ATOM 5114 HH1 ARG 419G −7.12015.158 41.300 1.00 0.00 0.407 0.00 0.00 ATOM 5115 HH1 ARG 419G −6.26413.897 40.373 1.00 0.00 0.407 0.00 0.00 ATOM 5116 NH2 ARG 419G −5.40815.351 43.133 1.00 0.00 −0.746 9.00 −24.67 ATOM 5117 HH2 ARG 419G −6.21615.980 43.240 1.00 0.00 0.407 0.00 0.00 ATOM 5118 HH2 ARG 419G −4.65115.361 43.832 1.00 0.00 0.407 0.00 0.00 ATOM 5119 C ARG 419G −0.32115.591 39.076 1.00 0.00 0.396 9.82 4.00 ATOM 5120 O ARG 419G 0.16315.547 40.218 1.00 0.00 −0.396 8.17 −17.40 ATOM 5121 N GLY 420 0.32116.074 38.014 1.00 0.00 −0.650 9.00 −17.40 ATOM 5122 HN GLY 420 −0.14716.029 37.097 1.00 0.00 0.440 0.00 0.00 ATOM 5123 CA GLY 420 1.65716.665 38.083 1.00 0.00 0.105 9.40 4.00 ATOM 5124 HA1 GLY 420 1.72317.239 39.007 1.00 0.00 0.053 0.00 0.00 ATOM 5125 HA2 GLY 420 1.78417.309 37.213 1.00 0.00 0.053 0.00 0.00 ATOM 5126 C GLY 420 2.817 15.67438.084 1.00 0.00 0.396 9.82 4.00 ATOM 5127 O GLY 420 3.974 16.056 38.0001.00 0.00 −0.396 8.17 −17.40 ATOM 5128 N ILE 421 2.500 14.394 38.1631.00 0.00 −0.650 9.00 −17.40 ATOM 5129 HN ILE 421 1.506 14.123 38.1851.00 0.00 0.440 0.00 0.00 ATOM 5130 CA ILE 421 3.523 13.354 38.220 1.000.00 0.158 9.40 4.00 ATOM 5131 HA ILE 421 4.380 13.747 38.766 1.00 0.000.053 0.00 0.00 ATOM 5132 CB ILE 421 2.975 12.124 38.970 1.00 0.00−0.053 9.40 4.00 ATOM 5133 HB ILE 421 2.125 11.694 38.438 1.00 0.000.053 0.00 0.00 ATOM 5134 CG2 ILE 421 4.045 11.052 39.099 1.00 0.00−0.159 16.15 4.00 ATOM 5135 HG2 ILE 421 3.637 10.192 39.631 1.00 0.000.053 0.00 0.00 ATOM 5136 HG2 ILE 421 4.371 10.742 38.106 1.00 0.000.053 0.00 0.00 ATOM 5137 HG2 ILE 421 4.895 11.451 39.652 1.00 0.000.053 0.00 0.00 ATOM 5138 CG1 ILE 421 2.435 12.548 40.333 1.00 0.00−0.106 12.77 4.00 ATOM 5139 HG1 ILE 421 1.944 13.521 40.307 1.00 0.000.053 0.00 0.00 ATOM 5140 HG1 ILE 421 3.215 12.623 41.090 1.00 0.000.053 0.00 0.00 ATOM 5141 CD1 ILE 421 1.399 11.567 40.890 1.00 0.00−0.159 16.15 4.00 ATOM 5142 HD1 ILE 421 1.049 11.918 41.860 1.00 0.000.053 0.00 0.00 ATOM 5143 HD1 ILE 421 0.555 11.500 40.203 1.00 0.000.053 0.00 0.00 ATOM 5144 HD1 ILE 421 1.853 10.582 41.003 1.00 0.000.053 0.00 0.00 ATOM 5145 C ILE 421 4.017 12.887 36.864 1.00 0.00 0.3969.82 4.00 ATOM 5146 O ILE 421 3.222 12.457 36.017 1.00 0.00 −0.396 8.17−17.40 ATOM 5147 N VAL 422 5.330 12.973 36.659 1.00 0.00 −0.650 9.00−17.40 ATOM 5148 HN VAL 422 5.926 13.379 37.394 1.00 0.00 0.440 0.000.00 ATOM 5149 CA VAL 422 5.945 12.508 35.424 1.00 0.00 0.158 9.40 4.00ATOM 5150 HA VAL 422 5.120 12.356 34.727 1.00 0.00 0.053 0.00 0.00 ATOM5151 CB VAL 422 6.937 13.537 34.868 1.00 0.00 −0.053 9.40 4.00 ATOM 5152HB VAL 422 7.732 13.718 35.590 1.00 0.00 0.053 0.00 0.00 ATOM 5153 CG1VAL 422 7.562 13.016 33.559 1.00 0.00 −0.159 16.15 4.00 ATOM 5154 HG1VAL 422 8.264 13.754 33.172 1.00 0.00 0.053 0.00 0.00 ATOM 5155 HG1 VAL422 8.087 12.081 33.753 1.00 0.00 0.053 0.00 0.00 ATOM 5156 HG1 VAL 4226.775 12.843 32.824 1.00 0.00 0.053 0.00 0.00 ATOM 5157 CG2 VAL 4226.202 14.844 34.614 1.00 0.00 −0.159 16.15 4.00 ATOM 5158 HG2 VAL 4226.899 15.582 34.218 1.00 0.00 0.053 0.00 0.00 ATOM 5159 HG2 VAL 4225.402 14.677 33.892 1.00 0.00 0.053 0.00 0.00 ATOM 5160 HG2 VAL 4225.777 15.210 35.548 1.00 0.00 0.053 0.00 0.00 ATOM 5161 C VAL 422 6.66911.208 35.791 1.00 0.00 0.396 9.82 4.00 ATOM 5162 O VAL 422 7.576 11.19936.650 1.00 0.00 −0.396 8.17 −17.40 ATOM 5163 N THR 423 6.248 10.11135.156 1.00 0.00 −0.650 9.00 −17.40 ATOM 5164 HN THR 423 5.498 10.20234.455 1.00 0.00 0.440 0.00 0.00 ATOM 5165 CA THR 423 6.814 8.774 35.4181.00 0.00 0.158 9.40 4.00 ATOM 5166 HA THR 423 7.456 8.781 36.298 1.000.00 0.053 0.00 0.00 ATOM 5167 CB THR 423 5.675 7.758 35.713 1.00 0.000.060 9.40 4.00 ATOM 5168 HB THR 423 4.954 7.723 34.896 1.00 0.00 0.0530.00 0.00 ATOM 5169 OG1 THR 423 4.989 8.166 36.907 1.00 0.00 −0.53711.04 −17.40 ATOM 5170 HG1 THR 423 5.100 9.181 37.037 1.00 0.00 0.4240.00 0.00 ATOM 5171 CG2 THR 423 6.230 6.338 35.904 1.00 0.00 −0.15916.15 4.00 ATOM 5172 HG2 THR 423 5.409 5.650 36.108 1.00 0.00 0.053 0.000.00 ATOM 5173 HG2 THR 423 6.747 6.024 34.997 1.00 0.00 0.053 0.00 0.00ATOM 5174 HG2 THR 423 6.927 6.329 36.741 1.00 0.00 0.053 0.00 0.00 ATOM5175 C THR 423 7.653 8.286 34.240 1.00 0.00 0.396 9.82 4.00 ATOM 5176 OTHR 423 7.216 8.364 33.090 1.00 0.00 −0.396 8.17 −17.40 ATOM 5177 N PHE424 8.849 7.778 34.539 1.00 0.00 −0.650 9.00 −17.40 ATOM 5178 HN PHE 4249.129 7.702 35.527 1.00 0.00 0.440 0.00 0.00 ATOM 5179 CA PHE 424 9.7707.326 33.502 1.00 0.00 0.158 9.40 4.00 ATOM 5180 HA PHE 424 9.232 6.78332.724 1.00 0.00 0.053 0.00 0.00 ATOM 5181 CB PHE 424 10.453 8.56032.886 1.00 0.00 −0.106 12.77 4.00 ATOM 5182 HB1 PHE 424 9.767 9.21732.351 1.00 0.00 0.053 0.00 0.00 ATOM 5183 HB2 PHE 424 11.230 8.31432.162 1.00 0.00 0.053 0.00 0.00 ATOM 5184 CG PHE 424 11.137 9.45433.910 1.00 0.00 0.000 7.26 0.60 ATOM 5185 CD1 PHE 424 12.518 9.38134.124 1.00 0.00 −0.127 10.80 0.60 ATOM 5186 HD1 PHE 424 13.116 8.67333.550 1.00 0.00 0.127 0.00 0.00 ATOM 5187 CD2 PHE 424 10.397 10.36734.658 1.00 0.00 −0.127 10.80 0.60 ATOM 5188 HD2 PHE 424 9.320 10.43734.504 1.00 0.00 0.127 0.00 0.00 ATOM 5189 CE1 PHE 424 13.146 10.21935.080 1.00 0.00 −0.127 10.80 0.60 ATOM 5190 HE1 PHE 424 14.222 10.15435.236 1.00 0.00 0.127 0.00 0.00 ATOM 5191 CE2 PHE 424 11.017 11.19935.608 1.00 0.00 −0.127 10.80 0.60 ATOM 5192 HE2 PHE 424 10.421 11.90736.183 1.00 0.00 0.127 0.00 0.00 ATOM 5193 CZ PHE 424 12.397 11.11635.813 1.00 0.00 −0.127 10.80 0.60 ATOM 5194 HZ PHE 424 12.879 11.75836.549 1.00 0.00 0.127 0.00 0.00 ATOM 5195 C PHE 424 10.822 6.404 34.0901.00 0.00 0.396 9.82 4.00 ATOM 5196 O PHE 424 10.856 6.196 35.307 1.000.00 −0.396 8.17 −17.40 ATOM 5197 N LEU 425 11.664 5.834 33.232 1.000.00 −0.650 9.00 −17.40 ATOM 5198 HN LEU 425 11.542 5.991 32.221 1.000.00 0.440 0.00 0.00 ATOM 5199 CA LEU 425 12.761 4.987 33.703 1.00 0.000.158 9.40 4.00 ATOM 5200 HA LEU 425 12.533 4.722 34.735 1.00 0.00 0.0530.00 0.00 ATOM 5201 CB LEU 425 12.891 3.701 32.861 1.00 0.00 −0.10612.77 4.00 ATOM 5202 HB1 LEU 425 13.620 3.884 32.071 1.00 0.00 0.0530.00 0.00 ATOM 5203 HB2 LEU 425 11.913 3.471 32.438 1.00 0.00 0.053 0.000.00 ATOM 5204 CG LEU 425 13.358 2.461 33.642 1.00 0.00 −0.053 9.40 4.00ATOM 5205 HG LEU 425 14.264 2.697 34.199 1.00 0.00 0.053 0.00 0.00 ATOM5206 CD1 LEU 425 12.266 2.026 34.618 1.00 0.00 −0.159 16.15 4.00 ATOM5207 HD1 LEU 425 12.600 1.147 35.169 1.00 0.00 0.053 0.00 0.00 ATOM 5208HD1 LEU 425 12.059 2.836 35.317 1.00 0.00 0.053 0.00 0.00 ATOM 5209 HD1LEU 425 11.358 1.783 34.064 1.00 0.00 0.053 0.00 0.00 ATOM 5210 CD2 LEU425 13.685 1.323 32.695 1.00 0.00 −0.159 16.15 4.00 ATOM 5211 HD2 LEU425 14.013 0.455 33.268 1.00 0.00 0.053 0.00 0.00 ATOM 5212 HD2 LEU 42512.797 1.062 32.119 1.00 0.00 0.053 0.00 0.00 ATOM 5213 HD2 LEU 42514.480 1.631 32.016 1.00 0.00 0.053 0.00 0.00 ATOM 5214 C LEU 425 14.0495.825 33.592 1.00 0.00 0.396 9.82 4.00 ATOM 5215 O LEU 425 14.235 6.60132.629 1.00 0.00 −0.396 8.17 −17.40 ATOM 5216 N PHE 426 14.914 5.70834.593 1.00 0.00 −0.650 9.00 −17.40 ATOM 5217 HN PHE 426 14.686 5.09535.389 1.00 0.00 0.440 0.00 0.00 ATOM 5218 CA PHE 426 16.184 6.43434.584 1.00 0.00 0.158 9.40 4.00 ATOM 5219 HA PHE 426 16.366 6.76433.561 1.00 0.00 0.053 0.00 0.0.0 ATOM 5220 CB PHE 426 16.156 7.65035.517 1.00 0.00 −0.106 12.77 4.00 ATOM 5221 HB1 PHE 426 16.154 7.38236.573 1.00 0.00 0.053 0.00 0.00 ATOM 5222 HB2 PHE 426 15.277 8.28035.376 1.00 0.00 0.053 0.00 0.00 ATOM 5223 CG PHE 426 17.335 8.56235.338 1.00 0.00 0.000 7.26 0.60 ATOM 5224 CD1 PHE 426 17.350 9.51434.317 1.00 0.00 −0.127 10.80 0.60 ATOM 5225 HD1 PHE 426 16.477 9.62633.673 1.00 0.00 0.127 0.00 0.00 ATOM 5226 CD2 PHE 426 18.461 8.43136.153 1.00 0.00 −0.127 10.80 0.60 ATOM 5227 HD2 PHE 426 18.460 7.69336.956 1.00 0.00 0.127 0.00 0.00 ATOM 5228 CE1 PHE 426 18.470 10.32534.110 1.00 0.00 −0.127 10.80 0.60 ATOM 5229 HE1 PHE 426 18.467 11.06633.311 1.00 0.00 0.127 0.00 0.00 ATOM 5230 CE2 PHE 426 19.588 9.23135.954 1.00 0.00 −0.127 10.80 0.60 ATOM 5231 HE2 PHE 426 20.460 9.11236.596 1.00 0.00 0.127 0.00 0.00 ATOM 5232 CZ PHE 426 19.597 10.18134.934 1.00 0.00 −0.127 10.80 0.60 ATOM 5233 HZ PHE 426 20.474 10.80834.777 1.00 0.00 0.127 0.00 0.00 ATOM 5234 C PHE 426 17.265 5.474 35.0561.00 0.00 0.396 9.82 4.00 ATOM 5235 O PHE 426 17.297 5.083 36.226 4.000.00 −0.396 8.17 −17.40 ATOM 5236 N ARG 427G 18.140 5.096 34.135 1.000.00 −0.650 9.00 −17.40 ATOM 5237 HN ARG 427G 18.050 5.470 33.179 1.000.00 0.440 0.00 0.00 ATOM 5238 CA ARG 427G 19.218 4.174 34.428 1.00 0.000.158 9.40 4.00 ATOM 5239 HA ARG 427G 19.726 3.864 33.514 1.00 0.000.053 0.00 0.00 ATOM 5240 CB ARG 427G 20.283 4.875 35.277 1.00 0.00−0.106 12.17 4.00 ATOM 5241 HB1 ARG 427G 21.160 4.241 35.407 1.00 0.000.053 0.00 0.00 ATOM 5242 HB2 ARG 427G 19.897 5.118 36.267 1.00 0.000.053 0.00 0.00 ATOM 5243 CG ARG 427G 20.736 6.166 34.626 1.00 0.00−0.106 12.77 4.00 ATOM 5244 HG1 ARG 427G 19.920 6.886 34.686 1.00 0.000.053 0.00 0.00 ATOM 5245 HG2 ARG 427G 20.985 5.957 33.585 1.00 0.000.053 0.00 0.00 ATOM 5246 CD ARG 427G 21.956 6.788 35.281 1.00 0.000.374 12.77 4.00 ATOM 5247 HD1 ARG 427G 21.834 6.931 36.354 1.00 0.000.053 0.00 0.00 ATOM 5248 HD2 ARG 427G 22.200 7.769 34.876 1.00 0.000.053 0.00 0.00 ATOM 5249 NE ARG 427G 23.162 5.979 35.121 1.00 0.00−0.819 9.00 −24.67 ATOM 5250 HE ARG 427G 23.077 5.054 34.674 1.00 0.000.407 0.00 0.00 ATOM 5251 CZ ARG 427G 24.363 6.379 35.524 1.00 0.000.796 6.95 4.00 ATOM 5252 NH1 ARG 427G 24.492 7.562 36.098 1.00 0.00−0.746 9.00 −24.67 ATOM 5253 HH1 ARG 427G 25.418 7.882 36.414 1.00 0.000.407 0.00 0.00 ATOM 5254 HH1 ARG 427G 23.666 8.163 36.229 1.00 0.000.407 0.00 0.00 ATOM 5255 NH2 ARG 427G 25.426 5.604 35.360 1.00 0.00−0.746 9.00 −24.67 ATOM 5256 HH2 ARG 427G 26.351 5.925 35.677 1.00 0.000.407 0.00 0.00 ATOM 5257 HH2 ARG 427G 25.326 4.680 34.916 1.00 0.000.407 0.00 0.00 ATOM 5258 C ARG 427G 18.692 2.922 35.119 1.00 0.00 0.3969.82 4.00 ATOM 5259 O ARG 427G 19.262 2.457 36.094 1.00 0.00 −0.396 8.17−17.40 ATOM 5260 N GLY 428 17.579 2.401 34.604 1.00 0.00 −0.650 9.00−17.40 ATOM 5261 HN GLY 428 17.133 2.870 33.802 1.00 0.00 0.440 0.000.00 ATOM 5262 CA GLY 428 16.973 1.192 35.136 1.00 0.00 0.105 9.40 4.00ATOM 5263 HA1 GLY 428 17.777 0.513 35.418 1.00 0.00 0.053 0.00 0.00 ATOM5264 HA2 GLY 428 16.351 0.759 34.352 1.00 0.00 0.053 0.00 0.00 ATON 5265C GLY 428 16.087 1.360 36.360 1.00 0.00 0.396 9.82 4.00 ATOM 5266 O GLY428 15.515 0.390 36.859 1.00 0.00 −0.396 8.17 −17.40 ATOM 5267 N ARG429G 15.947 2.591 36.835 1.00 0.00 −0.650 9.00 −17.40 ATOM 5268 HN ARG429G 16.414 3.376 36.360 1.00 0.00 0.440 0.00 0.00 ATOM 5269 CA ARG 429G15.137 2.844 38.023 1.00 0.00 0.158 9.40 4.00 ATOM 5270 HA ARG 429G14.910 1.911 38.539 1.00 0.00 0.053 0.00 0.00 ATOM 5271 CB ARG 429G15.905 3.752 38.992 1.00 0.00 −0.106 12.77 4.00 ATOM 5272 HB1 ARG 429G15.848 4.773 38.615 1.00 0.00 0.053 0.00 0.00 ATOM 5273 HB2 ARG 429G16.938 3.408 39.029 1.00 0.00 0.053 0.00 0.00 ATOM 5274 CG ARG 429G15.378 3.767 40.428 1.00 0.00 −0.106 12.77 4.00 ATOM 5275 HG1 ARG 429G15.778 2.924 40.992 1.00 0.00 0.053 0.00 0.00 ATOM 5276 HG2 ARG 429G14.290 3.700 40.438 1.00 0.00 0.053 0.00 0.00 ATOM 5277 CD ARG 429G15.787 5.060 41.139 1.00 0.00 0.374 12.77 4.00 ATOM 5278 HD1 ARG 429G15.504 4.974 42.188 1.00 0.00 0.053 0.00 0.00 ATOM 5279 HD2 ARG 429G15.262 5.889 40.664 1.00 0.00 0.053 0.00 0.00 ATOM 5280 NE ARG 429G17.227 5.363 41.092 1.00 0.00 −0.819 9.00 −24.67 ATOM 5281 HE ARG 429G17.583 5.855 40.260 1.00 0.00 0.407 0.00 0.00 ATOM 5282 CZ ARG 429G18.105 5.048 42.045 1.00 0.00 0.796 6.95 4.00 ATOM 5283 NH1 ARG 429G17.710 4.406 43.134 1.00 0.00 −0.746 9.00 −24.67 ATOM 5284 HH1 ARG 429G18.393 4.165 43.866 1.00 0.00 0.407 0.00 0.00 ATOM 5285 HH1 ARG 429G16.719 4.147 43.248 1.00 0.00 0.407 0.00 0.00 ATOM 5286 NH2 ARG 429G19.380 5.398 41.922 1.00 0.00 −0.746 9.00 −24.67 ATOM 5287 HH2 ARG 429G20.054 5.152 42.660 1.00 0.00 0.407 0.00 0.00 ATOM 5288 HH2 ARG 429G19.694 5.914 41.088 1.00 0.00 0.407 0.00 0.00 ATOM 5289 C ARG 429G13.820 3.512 37.643 1.00 0.00 0.396 9.82 4.00 ATOM 5290 O ARG 429G13.793 4.400 36.788 1.00 0.00 −0.396 8.17 −17.40 ATOM 5291 N ARG 430G12.733 3.077 38.264 1.00 0.00 −0.650 9.00 −17.40 ATOM 5292 HN ARG 430G12.807 2.303 38.939 1.00 0.00 0.440 0.00 0.00 ATOM 5293 CA ARG 430G11.433 3.681 38.002 1.00 0.00 0.158 9.40 4.00 ATOM 5294 HA ARG 430G11.393 3.860 36.927 1.00 0.00 0.053 0.00 0.00 ATOM 5295 CB ARG 430G10.295 2.754 38.437 1.00 0.00 −0.106 12.77 4.00 ATOM 5296 HB1 ARG 430G10.392 2.414 39.468 1.00 0.00 0.053 0.00 0.00 ATOM 5297 HB2 ARG 430G10.228 1.848 37.833 1.00 0.00 0.053 0.00 0.00 ATOM 5298 CG ARG 430G8.935 3.406 38.348 1.00 0.00 −0.106 12.77 4.00 ATOM 5299 HG1 ARG 430G8.871 4.257 39.025 1.00 0.00 0.053 0.00 0.00 ATOM 5300 HG2 ARG 430G8.150 2.697 38.615 1.00 0.00 0.053 0.00 0.00 ATOM 5301 CD ARG 430G 8.6673.904 36.925 1.00 0.00 0.374 12.77 4.00 ATOM 5302 HD1 ARG 430G 9.4684.558 36.582 1.00 0.00 0.053 0.00 0.00 ATOM 5303 HD2 ARG 430G 7.7334.464 36.876 1.00 0.00 0.053 0.00 0.00 ATOM 5304 NE ARG 430G 8.570 2.79135.992 1.00 0.00 −0.819 9.00 −24.67 ATOM 5305 HE ARG 430G 8.490 1.84236.385 1.00 0.00 0.407 0.00 0.00 ATOM 5306 CZ ARG 430G 8.577 2.91234.670 1.00 0.00 0.796 6.95 4.00 ATOM 5307 NH1 ARG 430G 8.674 4.12034.111 1.00 0.00 −0.746 9.00 −24.67 ATOM 5308 HH1 ARG 430G 8.679 4.21333.085 1.00 0.00 0.407 0.00 0.00 ATOM 5309 HH1 ARG 430G 8.743 4.95834.705 1.00 0.00 0.407 0.00 0.00 ATOM 5310 NH2 ARG 430G 8.511 1.81433.908 1.00 0.00 −0.746 9.00 −24.67 ATOM 5311 HH2 ARG 430G 8.515 1.89832.881 1.00 0.00 0.407 0.00 0.00 ATOM 5312 HH2 ARG 430G 8.455 0.88434.348 1.00 0.00 0.407 0.00 0.00 ATOM 5313 C ARG 430G 11.394 4.97038.813 1.00 0.00 0.396 9.82 4.00 ATOM 5314 O ARG 430G 11.573 4.95840.045 1.00 0.00 −0.396 8.17 −17.40 ATOM 5315 N VAL 431 11.178 6.08238.128 1.00 0.00 −0.650 9.00 −17.40 ATOM 5316 HN VAL 431 11.025 6.03737.110 1.00 0.00 0.440 0.00 0.00 ATOM 5317 CA VAL 431 11.155 7.37038.811 1.00 0.00 0.158 9.40 4.00 ATOM 5318 HA VAL 431 11.255 7.28839.893 1.00 0.00 0.053 0.00 0.00 ATOM 5319 CB VAL 431 12.335 8.25438.343 1.00 0.00 −0.053 9.40 4.00 ATOM 5320 HB VAL 431 12.315 8.38437.261 1.00 0.00 0.053 0.00 0.00 ATOM 5321 CG1 VAL 431 12.267 9.63838.991 1.00 0.00 −0.159 16.15 4.00 ATOM 5322 HG1 VAL 431 13.106 10.24238.647 1.00 0.00 0.053 0.00 0.00 ATOM 5323 HG1 VAL 431 11.332 10.12438.713 1.00 0.00 0.053 0.00 0.00 ATOM 5324 HG1 VAL 431 12.313 9.53440.075 1.00 0.00 0.053 0.00 0.00 ATOM 5325 CG2 VAL 431 13.661 7.56638.693 1.00 0.00 −0.159 16.15 4.00 ATOM 5326 HG2 VAL 431 14.492 8.18938.363 1.00 0.00 0.053 0.00 0.00 ATOM 5327 HG2 VAL 431 13.722 7.42039.771 1.00 0.00 0.053 0.00 0.00 ATOM 5328 HG2 VAL 431 13.712 6.59838.193 1.00 0.00 0.053 0.00 0.00 ATOM 5329 C VAL 431 9.871 8.149 38.5871.00 0.00 0.396 9.82 4.00 ATOM 5330 O VAL 431 9.358 8.212 37.454 1.000.00 −0.396 8.17 −17.40 ATOM 5331 N HIS 432S 9.355 8.724 39.673 1.000.00 −0.650 9.00 −17.40 ATOM 5332 HN HIS 432S 9.807 8.561 40.584 1.000.00 0.440 0.00 0.00 ATOM 5333 CA HIS 432S 8.173 9.574 39.616 1.00 0.000.158 9.40 4.00 ATOM 5334 HA HIS 432S 7.799 9.559 38.592 1.00 0.00 0.0530.00 0.00 ATOM 5335 CB HIS 432S 7.088 9.086 40.584 1.00 0.00 −0.10612.77 4.00 ATOM 5336 HB1 HIS 432S 6.213 9.726 40.471 1.00 0.00 0.0530.00 0.00 ATOM 5337 HB2 HIS 432S 7.479 9.148 41.599 1.00 0.00 0.053 0.000.00 ATOM 5338 CG HIS 432S 6.655 7.677 40.348 1.00 0.00 −0.050 7.26 0.60ATOM 5339 CD2 HIS 432S 6.893 6.542 41.051 1.00 0.00 −0.177 10.80 0.60ATOM 5340 HD2 HIS 432S 7.451 6.463 41.984 1.00 0.00 0.127 0.00 0.00 ATOM5341 ND1 HIS 432S 5.917 7.299 39.248 1.00 0.00 0.207 9.25 −17.40 ATOM5342 HD1 HIS 432S 5.574 7.934 38.513 1.00 0.00 0.393 0.00 0.00 ATOM 5343CE1 HIS 432S 5.717 5.993 39.284 1.00 0.00 −0.227 10.80 0.60 ATOM 5344HE1 HIS 432S 5.165 5.413 38.544 1.00 0.00 0.127 0.00 0.00 ATOM 5345 NE2HIS 432S 6.298 5.509 40.366 1.00 0.00 0.207 9.25 −17.40 ATOM 5346 HE2HIS 432S 6.304 4.519 40.650 1.00 0.00 0.393 0.00 0.00 ATOM 5347 C HIS432S 8.593 10.994 40.030 1.00 0.00 0.396 9.82 4.00 ATOM 5348 O HIS 432S8.753 11.280 41.226 1.00 0.00 −0.396 8.17 −17.40 ATOM 5349 N LEU 4338.805 11.873 39.056 1.00 0.00 −0.650 9.00 −17.40 ATOM 5350 HN LEU 4338.732 11.569 38.074 1.00 0.00 0.440 0.00 0.00 ATOM 5351 CA LEU 433 9.13913.263 39.356 1.00 0.00 0.158 9.40 4.00 ATOM 5352 HA LEU 433 9.87713.343 40.154 1.00 0.00 0.053 0.00 0.00 ATOM 5353 CB LEU 433 9.64413.996 38.101 1.00 0.00 −0.106 12.77 4.00 ATOM 5354 HB1 LEU 433 8.86813.909 37.339 1.00 0.00 0.053 0.00 0.00 ATOM 5355 HB2 LEU 433 10.56613.507 37.788 1.00 0.00 0.053 0.00 0.00 ATOM 5356 CG LEU 433 9.96715.495 38.222 1.00 0.00 −0.053 9.40 4.00 ATOM 5357 HG LEU 433 9.09816.044 38.584 1.00 0.00 0.053 0.00 0.00 ATOM 5358 CD1 LEU 433 11.11615.715 39.195 1.00 0.00 −0.159 16.15 4.00 ATOM 5359 HD1 LEU 433 11.33116.781 39.268 1.00 0.00 0.053 0.00 0.00 ATOM 5360 HD1 LEU 433 10.83915.332 40.177 1.00 0.00 0.053 0.00 0.00 ATOM 5361 HD1 LEU 433 12.00115.189 38.837 1.00 0.00 0.053 0.00 0.00 ATOM 5362 CD2 LEU 433 10.34416.050 36.840 1.00 0.00 −0.159 16.15 4.00 ATOM 5363 HD2 LEU 433 10.57317.112 36.924 1.00 0.00 0.053 0.00 0.00 ATOM 5364 HD2 LEU 433 11.21715.519 36.460 1.00 0.00 0.053 0.00 0.00 ATOM 5365 HD2 LEU 433 9.50915.912 36.152 1.00 0.00 0.053 0.00 0.00 ATOM 5366 C LEU 433 7.759 13.76439.756 1.00 0.00 0.396 9.82 4.00 ATOM 5367 O LEU 433 6.883 13.927 38.8981.00 0.00 −0.396 8.17 −17.40 ATOM 5368 N ALA 434 7.558 14.005 41.0521.00 0.00 −0.650 9.00 −17.40 ATOM 5369 HN ALA 434 8.336 13.906 41.7181.00 0.00 0.440 0.00 0.00 ATOM 5370 CA ALA 434 6.239 14.408 41.530 1.000.00 0.158 9.40 4.00 ATOM 5371 HA ALA 434 5.631 14.650 40.658 1.00 0.000.053 0.00 0.00 ATOM 5372 CB ALA 434 5.569 13.223 42.231 1.00 0.00−0.159 16.15 4.00 ATOM 5373 HB1 ALA 434 4.583 13.521 42.589 1.00 0.000.053 0.00 0.00 ATOM 5374 HB2 ALA 434 5.464 12.396 41.528 1.00 0.000.053 0.00 0.00 ATOM 5375 HB3 ALA 434 6.181 12.906 43.075 1.00 0.000.053 0.00 0.00 ATOM 5376 C ALA 434 6.182 15.607 42.447 1.00 0.00 0.3969.82 4.00 ATOM 5377 O ALA 434 7.173 15.971 43.089 1.00 0.00 −0.396 8.17−17.40 ATOM 5378 N PRO 435 4.999 16.232 42.534 1.00 0.00 −0.422 9.00−17.40 ATOM 5379 CD PRO 435 3.769 16.013 41.742 1.00 0.00 0.105 12.774.00 ATOM 5380 HD1 PRO 435 3.426 14.981 41.822 1.00 0.00 0.053 0.00 0.00ATOM 5381 HD2 PRO 435 3.937 16.224 40.686 1.00 0.00 0.053 0.00 0.00 ATOM5382 CA PRO 435 4.854 17.399 43.406 1.00 0.00 0.158 9.40 4.00 ATOM 5383HA PRO 435 5.824 17.894 43.395 1.00 0.00 0.053 0.00 0.00 ATOM 5384 CBPRO 435 3.687 18.149 42.774 1.00 0.00 −0.106 12.77 4.00 ATOM 5385 HB1PRO 435 4.008 18.741 41.917 1.00 0.00 0.053 0.00 0.00 ATOM 5386 HB2 PRO435 3.218 18.831 43.483 1.00 0.00 0.053 0.00 0.00 ATOM 5387 CG PRO 4352.775 17.003 42.379 1.00 0.00 −0.106 12.77 4.00 ATOM 5388 HG1 PRO 4352.007 17.329 41.677 1.00 0.00 0.053 0.00 0.00 ATOM 5389 HG2 PRO 4352.267 16.581 43.246 1.00 0.00 0.053 0.00 0.00 ATOM 5390 C PRO 435 4.48316.844 44.772 1.00 0.00 0.396 9.82 4.00 ATOM 5391 O PRO 435 4.271 15.62944.910 1.00 0.00 −0.396 8.17 −17.40 ATOM 5392 N PRO 436 4.390 17.71845.797 1.00 0.00 −0.422 9.00 −17.40 ATOM 5393 CD PRO 436 4.674 19.16245.816 1.00 0.00 0.105 12.77 4.00 ATOM 5394 HD1 PRO 436 3.798 19.74345.525 1.00 0.00 0.053 0.00 0.00 ATOM 5395 HD2 PRO 436 5.479 19.41845.128 1.00 0.00 0.053 0.00 0.00 ATOM 5396 CA PRO 436 4.024 17.24547.139 1.00 0.00 0.158 9.40 4.00 ATOM 5397 HA PRO 436 4.733 16.46147.405 1.00 0.00 0.053 0.00 0.00 ATOM 5398 CB PRO 436 4.098 18.50647.996 1.00 0.00 −0.106 12.77 4.00 ATOM 5399 HB1 PRO 436 4.459 18.14948.960 1.00 0.00 0.053 0.00 0.00 ATOM 5400 HB2 PRO 436 3.073 18.87648.010 1.00 0.00 0.053 0.00 0.00 ATOM 5401 CG PRO 436 5.060 19.38547.265 1.00 0.00 −0.106 12.77 4.00 ATOM 5402 HG1 PRO 436 6.091 19.09347.464 1.00 0.00 0.053 0.00 0.00 ATOM 5403 HG2 PRO 436 4.947 20.42747.563 1.00 0.00 0.053 0.00 0.00 ATOM 5404 C PRO 436 2.603 16.714 47.0511.00 0.00 0.396 9.82 4.00 ATOM 5405 O PRO 436 1.823 17.140 46.198 1.000.00 −0.396 8.17 −17.40 ATOM 5406 N GLN 437 2.272 15.793 47.945 1.000.00 −0.650 9.00 −17.40 ATOM 5407 HN GLN 437 2.969 15.516 48.650 1.000.00 0.440 0.00 0.00 ATOM 5408 CA GLN 437 0.962 15.156 47.971 1.00 0.000.158 9.40 4.00 ATOM 5409 HA GLN 437 0.821 14.631 47.026 1.00 0.00 0.0530.00 0.00 ATOM 5410 CB GLN 437 0.966 14.095 49.076 1.00 0.00 −0.10612.77 4.00 ATOM 5411 HB1 GLN 437 1.097 14.603 50.031 1.00 0.00 0.0530.00 0.00 ATOM 5412 HB2 GLN 437 1.792 13.410 48.883 1.00 0.00 0.053 0.000.00 ATOM 5413 CG GLN 437 −0.284 13.267 49.179 1.00 0.00 −0.106 12.774.00 ATOM 5414 HG1 GLN 437 −0.773 13.157 48.211 1.00 0.00 0.053 0.000.00 ATOM 5415 HG2 GLN 437 −1.008 13.716 49.858 1.00 0.00 0.053 0.000.00 ATOM 5416 CD GLN 437 0.011 11.873 49.694 1.00 0.00 0.396 9.82 4.00ATOM 5417 OE1 GLN 437 0.901 11.687 50.537 1.00 0.00 −0.396 8.17 −17.40ATOM 5418 NE2 GLN 437 −0.733 10.884 49.197 1.00 0.00 −0.879 13.25 −17.40ATOM 5419 HE2 GLN 437 −1.461 11.088 48.497 1.00 0.00 0.440 0.00 0.00ATOM 5420 HE2 GLN 437 −0.579 9.915 49.512 1.00 0.00 0.440 0.00 0.00 ATOM5421 C GLN 437 −0.222 16.113 48.143 1.00 0.00 0.396 9.82 4.00 ATOM 5422O GLN 437 −1.382 15.706 48.037 1.00 0.00 −0.396 8.17 −17.40 ATOM 5423 NTHR 438 0.072 17.381 48.394 1.00 0.00 −0.650 9.00 −17.40 ATOM 5424 HNTHR 438 1.059 17.665 48.467 1.00 0.00 0.440 0.00 0.00 ATOM 5425 CA THR438 −0.973 18.380 48.568 1.00 0.00 0.158 9.40 4.00 ATOM 5426 HA THR 438−1.874 17.959 49.015 1.00 0.00 0.053 0.00 0.00 ATOM 5427 CB THR 438−0.513 19.488 49.522 1.00 0.00 0.060 9.40 4.00 ATOM 5428 HB THR 438−1.232 20.307 49.528 1.00 0.00 0.053 0.00 0.00 ATOM 5429 OG1 THR 4380.751 19.992 49.083 1.00 0.00 −0.537 11.04 −17.40 ATOM 5430 HG1 THR 4381.397 20.044 49.883 1.00 0.00 0.424 0.00 0.00 ATOM 5431 CG2 THR 438−0.382 18.945 50.948 1.00 0.00 −0.159 16.15 4.00 ATOM 5432 HG2 THR 438−0.054 19.744 51.613 1.00 0.00 0.053 0.00 0.00 ATOM 5433 HG2 THR 438−1.347 18.566 51.283 1.00 0.00 0.053 0.00 0.00 ATOM 5434 HG2 THR 4380.349 18.137 50.964 1.00 0.00 0.053 0.00 0.00 ATOM 5435 C THR 438 −1.39819.013 47.235 1.00 0.00 0.396 9.82 4.00 ATOM 5436 O THR 438 −2.26419.894 47.205 1.00 0.00 −0.396 8.17 −17.40 ATOM 5437 N TRP 439 −0.78318.560 46.143 1.00 0.00 −0.650 9.00 −17.40 ATOM 5438 HN TRP 439 −0.05617.837 46.249 1.00 0.00 0.440 0.00 0.00 ATOM 5439 CA TRP 439 −1.09919.048 44.797 1.00 0.00 0.158 9.40 4.00 ATOM 5440 HA TRP 439 −0.65320.036 44.687 1.00 0.00 0.053 0.00 0.00 ATOM 5441 CB TRP 439 −0.57618.072 43.744 1.00 0.00 −0.106 12.77 4.00 ATOM 5442 HB1 TRP 439 −1.12217.134 43.849 1.00 0.00 0.053 0.00 0.00 ATOM 5443 HB2 TRP 439 0.48817.920 43.921 1.00 0.00 0.053 0.00 0.00 ATOM 5444 CG TRP 439 −0.73518.527 42.324 1.00 0.00 0.000 7.26 0.60 ATOM 5445 CD2 TRP 439 −1.82918.243 41.440 1.00 0.00 0.000 6.80 0.60 ATOM 5446 CE2 TRP 439 −1.53718.859 40.199 1.00 0.00 −0.050 6.80 0.60 ATOM 5447 CD1 TRP 439 0.14719.285 41.605 1.00 0.00 −0.177 10.80 0.60 ATOM 5448 HD1 TRP 439 1.09019.674 41.988 1.00 0.00 0.127 0.00 0.00 ATOM 5449 NE1 TRP 439 −0.32619.487 40.328 1.00 0.00 −0.292 9.00 −17.40 ATOM 5450 HE1 TRP 439 0.15220.022 39.590 1.00 0.00 0.393 0.00 0.00 ATOM 5451 CE3 TRP 439 −3.02517.527 41.573 1.00 0.00 −0.127 10.80 0.60 ATOM 5452 HE3 TRP 439 −3.28017.041 42.515 1.00 0.00 0.127 0.00 0.00 ATOM 5453 CZ2 TRP 439 −2.39918.781 39.095 1.00 0.00 −0.127 10.80 0.60 ATOM 5454 HZ2 TRP 439 −2.15119.264 38.150 1.00 0.00 0.127 0.00 0.00 ATOM 5455 CZ3 TRP 439 −3.88617.447 40.472 1.00 0.00 −0.127 10.80 0.60 ATOM 5456 HZ3 TRP 439 −4.81916.891 40.560 1.00 0.00 0.127 0.00 0.00 ATOM 5457 CH2 TRP 439 −3.56418.074 39.248 1.00 0.00 −0.127 10.80 0.60 ATOM 5458 HH2 TRP 439 −4.25417.994 38.408 1.00 0.00 0.127 0.00 0.00 ATOM 5459 C TRP 439 −2.60919.114 44.669 1.00 0.00 0.396 9.82 4.00 ATOM 5460 O TRP 439 −3.31218.194 45.080 1.00 0.00 −0.396 8.17 −17.40 ATOM 5461 N ASP 440P −3.10220.175 44.054 1.00 0.00 −0.650 9.00 −17.40 ATOM 5462 HN ASP 440P −2.46120.892 43.685 1.00 0.00 0.440 0.00 0.00 ATOM 5463 CA ASP 440P −4.53020.341 43.893 1.00 0.00 0.158 9.40 4.00 ATOM 5464 HA ASP 440P −5.04419.381 43.838 1.00 0.00 0.053 0.00 0.00 ATOM 5465 CB ASP 440P −5.09121.098 45.092 1.00 0.00 −0.336 12.77 4.00 ATOM 5466 HB1 ASP 440P −4.85722.162 45.056 1.00 0.00 0.053 0.00 0.00 ATOM 5467 HB2 ASP 440P −4.69620.726 46.037 1.00 0.00 0.053 0.00 0.00 ATOM 5468 CG ASP 440P −6.59920.992 45.185 1.00 0.00 0.297 9.82 4.00 ATOM 5469 OD1 ASP 440P −7.19821.763 45.967 1.00 0.00 −0.534 8.17 −18.95 ATOM 5470 OD2 ASP 440P −7.18320.130 44.483 1.00 0.00 −0.534 8.17 −18.95 ATOM 5471 C ASP 440P −4.87021.107 42.616 1.00 0.00 0.396 9.82 4.00 ATOM 5472 O ASP 440P −5.52622.153 42.671 1.00 0.00 −0.396 8.17 −17.40 ATOM 5473 N GLY 441 −4.41920.607 41.471 1.00 0.00 −0.650 9.00 −17.40 ATOM 5474 HN GLY 441 −3.85619.744 41.469 1.00 0.00 0.440 0.00 0.00 ATOM 5475 CA GLY 441 −4.72321.283 40.221 1.00 0.00 0.105 9.40 4.00 ATOM 5476 HA1 GLY 441 −5.49322.029 40.413 1.00 0.00 0.053 0.00 0.00 ATOM 5477 HA2 GLY 441 −5.07920.540 39.507 1.00 0.00 0.053 0.00 0.00 ATOM 5478 C GLY 441 −3.53621.994 39.595 1.00 0.00 0.396 9.82 4.00 ATOM 5479 O GLY 441 −2.61922.453 40.282 1.00 0.00 −0.396 8.17 −17.40 ATOM 5480 N TYR 442 −3.56522.105 38.273 1.00 0.00 −0.650 9.00 −17.40 ATOM 5481 HN TYR 442 −4.37321.733 37.753 1.00 0.00 0.440 0.00 0.00 ATOM 5482 CA TYR 442 −2.48222.739 37.544 1.00 0.00 0.158 9.40 4.00 ATOM 5483 HA TYR 442 −1.49022.488 37.921 1.00 0.00 0.053 0.00 0.00 ATOM 5484 CB TYR 442 −2.48922.256 36.094 1.00 0.00 −0.106 12.77 4.00 ATOM 5485 HB1 TYR 442 −1.76922.779 35.465 1.00 0.00 0.053 0.00 0.00 ATOM 5486 HB2 TYR 442 −3.45422.384 35.604 1.00 0.00 0.053 0.00 0.00 ATOM 5487 CG TYR 442 −2.15920.800 35.957 1.00 0.00 0.000 7.26 0.60 ATOM 5488 CD1 TYR 442 −3.15719.858 35.705 1.00 0.00 −0.127 10.80 0.60 ATOM 5489 HD1 TYR 442 −4.19420.181 35.618 1.00 0.00 0.127 0.00 0.00 ATOM 5490 CE1 TYR 442 −2.84118.505 35.563 1.00 0.00 −0.127 10.80 0.60 ATOM 5491 HE1 TYR 442 −3.62617.776 35.361 1.00 0.00 0.127 0.00 0.00 ATOM 5492 CD2 TYR 442 −0.83820.357 36.069 1.00 0.00 −0.127 10.80 0.60 ATOM 5493 HD2 TYR 442 −0.04621.079 36.269 1.00 0.00 0.127 0.00 0.00 ATOM 5494 CE2 TYR 442 −0.51719.018 35.930 1.00 0.00 −0.127 10.80 0.60 ATOM 5495 HE2 TYR 442 0.51918.692 36.016 1.00 0.00 0.127 0.00 0.00 ATOM 5496 CZ TYR 442 −1.51818.092 35.680 1.00 0.00 0.026 7.26 0.60 ATOM 5497 OH TYR 442 −1.20716.747 35.580 1.00 0.00 −0.451 10.94 −17.40 ATOM 5498 HH TYR 442 −2.07316.201 35.467 1.00 0.00 0.424 0.00 0.00 ATOM 5499 C TYR 442 −2.53324.261 37.567 1.00 0.00 0.396 9.82 4.00 ATOM 5500 O TYR 442 −3.58324.858 37.802 1.00 0.00 −0.396 8.17 −17.40 ATOM 5501 N ASP 443P −1.39024.882 37.302 1.00 0.00 −0.650 9.00 −17.40 ATOM 5502 HN ASP 443P −0.54724.318 37.116 1.00 0.00 0.440 0.00 0.00 ATOM 5503 CA ASP 443P −1.28926.342 37.266 1.00 0.00 0.158 9.40 4.00 ATOM 5504 HA ASP 443P −2.28326.755 37.432 1.00 0.00 0.053 0.00 0.00 ATOM 5505 CB ASP 443P −0.33726.813 38.362 1.00 0.00 −0.336 12.77 4.00 ATOM 5506 HB1 ASP 443P 0.69226.502 38.184 1.00 0.00 0.053 0.00 0.00 ATOM 5507 HB2 ASP 443P −0.60526.426 39.345 1.00 0.00 0.053 0.00 0.00 ATOM 5508 CG ASP 443P −0.30528.316 38.496 1.00 0.00 0.297 9.82 4.00 ATOM 5509 OD1 ASP 443P −0.83628.997 37.594 1.00 0.00 −0.534 8.17 −18.95 ATOM 5510 OD2 ASP 443P 0.25328.816 39.496 1.00 0.00 −0.534 8.17 −18.95 ATOM 5511 C ASP 443P −0.75726.748 35.896 1.00 0.00 0.396 9.82 4.00 ATOM 5512 O ASP 443P 0.42426.548 35.601 1.00 0.00 −0.396 8.17 −17.40 ATOM 5513 N PRO 444 −1.61727.340 35.052 1.00 0.00 −0.422 9.00 −17.40 ATOM 5514 CD PRO 444 −2.99227.767 35.376 1.00 0.00 0.105 12.77 4.00 ATOM 5515 HD1 PRO 444 −3.06728.107 36.408 1.00 0.00 0.053 0.00 0.00 ATOM 5516 HD2 PRO 444 −3.70126.949 35.246 1.00 0.00 0.053 0.00 0.00 ATOM 5517 CA PRO 444 −1.24027.777 33.702 1.00 0.00 0.158 9.40 4.00 ATOM 5518 HA PRO 444 −0.90826.963 33.057 1.00 0.00 0.053 0.00 0.00 ATOM 5519 CB PRO 444 −2.54728.347 33.153 1.00 0.00 −0.106 12.77 4.00 ATOM 5520 HB1 PRO 444 −3.14027.572 32.666 1.00 0.00 0.053 0.00 0.00 ATOM 5521 HB2 PRO 444 −2.35729.129 32.418 1.00 0.00 0.053 0.00 0.00 ATOM 5522 CG PRO 444 −3.22328.884 34.389 1.00 0.00 −0.106 12.77 4.00 ATOM 5523 HG1 PRO 444 −4.28229.071 34.214 1.00 0.00 0.053 0.00 0.00 ATOM 5524 HG2 PRO 444 −2.77429.823 34.712 1.00 0.00 0.053 0.00 0.00 ATOM 5525 C PRO 444 −0.09928.787 33.685 1.00 0.00 0.396 9.82 4.00 ATOM 5526 O PRO 444 0.531 29.00732.648 1.00 0.00 −0.396 8.17 −17.40 ATOM 5527 N SER 445 0.184 29.38534.838 1.00 0.00 −0.650 9.00 −17.40 ATOM 5528 HN SER 445 −0.363 29.14735.677 1.00 0.00 0.440 0.00 0.00 ATOM 5529 CA SER 445 1.257 30.37334.938 1.00 0.00 0.158 9.40 4.00 ATOM 5530 HA SER 445 1.241 31.06434.095 1.00 0.00 0.053 0.00 0.00 ATOM 5531 CB SER 445 1.079 31.27636.183 1.00 0.00 0.007 12.77 4.00 ATOM 5532 HB1 SER 445 0.117 31.78936.199 1.00 0.00 0.053 0.00 0.00 ATOM 5533 HB2 SER 445 1.836 32.05736.250 1.00 0.00 0.053 0.00 0.00 ATOM 5534 OG SER 445 1.155 30.55637.398 1.00 0.00 −0.537 11.04 −17.40 ATOM 5535 HG SER 445 0.679 31.08638.142 1.00 0.00 0.424 0.00 0.00 ATOM 5536 C SER 445 2.629 29.706 34.9571.00 0.00 0.396 9.82 4.00 ATOM 5537 O SER 445 3.651 30.395 34.871 1.000.00 −0.396 8.17 −17.40 ATOM 5538 N TRP 446 2.652 28.375 35.081 1.000.00 −0.650 9.00 −17.40 ATOM 5539 HN TRP 446 1.764 27.863 35.190 1.000.00 0.440 0.00 0.00 ATOM 5540 CA TRP 446 3.919 27.625 35.065 1.00 0.000.158 9.40 4.00 ATOM 5541 HA TRP 446 4.705 28.165 35.592 1.00 0.00 0.0530.00 0.00 ATOM 5542 CB TRP 446 3.758 26.223 35.685 1.00 0.00 −0.10612.77 4.00 ATOM 5543 HB1 TRP 446 4.536 25.583 35.270 1.00 0.00 0.0530.00 0.00 ATOM 5544 HB2 TRP 446 2.766 25.854 35.422 1.00 0.00 0.053 0.000.00 ATOM 5545 CG TRP 446 3.877 26.139 37.215 1.00 0.00 0.000 7.26 0.60ATOM 5546 CD2 TRP 446 4.572 25.126 37.977 1.00 0.00 0.000 6.80 0.60 ATOM5547 CE2 TRP 446 4.352 25.403 39.347 1.00 0.00 −0.050 6.80 0.60 ATOM5548 CD1 TRP 446 3.286 26.964 38.138 1.00 0.00 −0.177 10.80 0.60 ATOM5549 HD1 TRP 446 2.681 27.838 37.896 1.00 0.00 0.127 0.00 0.00 ATOM 5550NE1 TRP 446 3.568 26.525 39.421 1.00 0.00 −0.292 9.00 −17.40 ATOM 5551HE1 TRP 446 3.241 26.969 40.290 1.00 0.00 0.393 0.00 0.00 ATOM 5552 CE3TRP 446 5.354 24.017 37.631 1.00 0.00 −0.127 10.80 0.60 ATOM 5553 HE3TRP 446 5.543 23.776 36.584 1.00 0.00 0.127 0.00 0.00 ATOM 5554 CZ2 TRP446 4.889 24.604 40.374 1.00 0.00 −0.127 10.80 0.60 ATOM 5555 HZ2 TRP446 4.706 24.834 41.423 1.00 0.00 0.127 0.00 0.00 ATOM 5556 CZ3 TRP 4465.887 23.225 38.648 1.00 0.00 −0.127 10.80 0.60 ATOM 5557 HZ3 TRP 4466.497 22.359 38.389 1.00 0.00 0.127 0.00 0.00 ATOM 5558 CH2 TRP 4465.650 23.525 40.004 1.00 0.00 −0.127 10.80 0.60 ATOM 5559 HH2 TRP 4466.080 22.886 40.775 1.00 0.00 0.127 0.00 0.00 ATOM 5560 C TRP 446 4.20727.501 33.578 1.00 0.00 0.396 9.82 4.00 ATOM 5561 O TRP 446 3.542 26.74432.881 1.00 0.00 −0.396 8.17 −17.40 ATOM 5562 N THR 447 5.180 28.26733.087 1.00 0.00 −0.650 9.00 −17.40 ATOM 5563 HN THR 447 5.710 28.88133.721 1.00 0.00 0.440 0.00 0.00 ATOM 5564 CA THR 447 5.506 28.25031.668 1.00 0.00 −0.072 9.40 4.00 ATOM 5565 HA THR 447 4.944 27.47631.144 1.00 0.00 0.053 0.00 0.00 ATOM 5566 CB THR 447 5.173 29.60831.001 1.00 0.00 0.060 9.40 4.00 ATOM 5567 HB THR 447 5.477 29.58629.954 1.00 0.00 0.053 0.00 0.00 ATOM 5568 OG1 THR 447 5.874 30.66331.678 1.00 0.00 −0.537 11.04 −17.40 ATOM 5569 HG1 THR 447 6.755 30.86331.183 1.00 0.00 0.424 0.00 0.00 ATOM 5570 CG2 THR 447 3.664 29.89331.083 1.00 0.00 −0.159 16.15 4.00 ATOM 5571 HG2 THR 447 3.448 30.85030.609 1.00 0.00 0.053 0.00 0.00 ATOM 5572 HG2 THR 447 3.116 29.10230.569 1.00 0.00 0.053 0.00 0.00 ATOM 5573 HG2 THR 447 3.356 29.92732.128 1.00 0.00 0.053 0.00 0.00 ATOM 5574 C THR 447 6.968 27.930 31.4061.00 0.00 0.297 9.82 4.00 ATOM 5575 O THR 447 7.719 27.750 32.375 1.000.00 −0.534 8.17 −17.40 ATOM 5576 OT2 THR 447 7.336 27.863 30.218 1.000.00 −0.534 0.00 0.00 ATOM 2812 MN MN2 448 5.281 16.167 11.610 1.00 0.000.500 0.00 0.00

[0581] TABLE 2 REMARK Solvation parameters added by “addsol” REMARK ATOM1 N GLU 325 5.889 2.827 −27.227 0.00 0.00 −0.247 9.00 −17.40 ATOM 2 HN1GLU 325 5.803 2.916 −28.250 0.00 0.00 0.280 0.00 0.00 ATOM 3 HN2 GLU 3256.121 3.745 −26.821 0.00 0.00 0.280 0.00 0.00 ATOM 4 HN3 GLU 325 6.6362.155 −27.003 0.00 0.00 0.280 0.00 0.00 ATOM 5 CA GLU 325 4.664 2.368−26.689 0.00 0.00 0.354 9.40 4.00 ATOM 6 HA GLU 325 3.856 3.064 −26.9130.00 0.00 0.053 0.00 0.00 ATOM 7 C GLU 325 4.925 2.286 −25.234 0.00 0.000.396 9.82 4.00 ATOM 8 O GLU 325 5.847 2.890 −24.693 0.00 0.00 −0.3968.17 −17.40 ATOM 9 CB GLU 325 4.255 0.957 −27.143 0.00 0.00 −0.106 12.774.00 ATOM 10 HB1 GLU 325 3.368 0.660 −26.583 0.00 0.00 0.053 0.00 0.00ATOM 11 HB2 GLU 325 5.082 0.277 −26.939 0.00 0.00 0.053 0.00 0.00 ATOM12 CG GLU 325 3.923 0.853 −28.631 0.00 0.00 −0.336 12.77 4.00 ATOM 13HG1 GLU 325 4.763 1.263 −29.192 0.00 0.00 0.053 0.00 0.00 ATOM 14 HG2GLU 325 3.015 1.427 −28.813 0.00 0.00 0.053 0.00 0.00 ATOM 15 CD GLU 3253.713 −0.619 −28.963 0.00 0.00 0.297 9.82 4.00 ATOM 16 OE1 GLU 325 3.260−1.374 −28.061 0.00 0.00 −0.534 8.17 −18.95 ATOM 17 OE2 GLU 325 4.008−1.007 −30.125 0.00 0.00 −0.534 8.17 −18.95 ATOM 18 N ILE 326 4.0381.575 −24.556 0.00 0.00 −0.650 9.00 −17.40 ATOM 19 HN ILE 326 3.1971.255 −25.057 0.00 0.00 0.439 0.00 0.00 ATOM 20 CA ILE 326 4.164 1.223−23.189 0.00 0.00 0.158 9.40 4.00 ATOM 21 HA ILE 326 5.187 0.942 −22.9380.00 0.00 0.053 0.00 0.00 ATOM 22 C ILE 326 3.228 0.096 −23.112 0.000.00 0.396 9.82 4.00 ATOM 23 O ILE 326 2.183 0.110 −23.756 0.00 0.00−0.396 8.17 −17.40 ATOM 24 CB ILE 326 3.636 2.222 −22.208 0.00 0.00−0.053 9.40 4.00 ATOM 25 HB ILE 326 3.492 1.749 −21.237 0.00 0.00 0.0530.00 0.00 ATOM 26 CG1 ILE 326 2.197 2.583 −22.610 0.00 0.00 −0.106 12.774.00 ATOM 27 HG11 ILE 326 1.715 1.683 −22.992 0.00 0.00 0.053 0.00 0.00ATOM 28 HG12 ILE 326 2.243 3.353 −23.380 0.00 0.00 0.053 0.00 0.00 ATOM29 CG2 ILE 326 4.628 3.381 −22.057 0.00 0.00 −0.159 16.15 4.00 ATOM 30HG21 ILE 326 4.237 4.104 −21.341 0.00 0.00 0.053 0.00 0.00 ATOM 31 HG22ILE 326 5.584 2.998 −21.700 0.00 0.00 0.053 0.00 0.00 ATOM 32 HG23 ILE326 4.770 3.867 −23.022 0.00 0.00 0.053 0.00 0.00 ATOM 33 CD1 ILE 3261.331 3.119 −21.480 0.00 0.00 −0.159 16.15 4.00 ATOM 34 HD11 ILE 3260.335 3.345 −21.861 0.00 0.00 0.053 0.00 0.00 ATOM 35 HD12 ILE 326 1.2572.370 −20.692 0.00 0.00 0.053 0.00 0.00 ATOM 36 HD13 ILE 326 1.780 4.027−21.077 0.00 0.00 0.053 0.00 0.00 ATOM 37 N MET 327 3.548 −0.944 −22.3580.00 0.00 −0.650 9.00 −17.40 ATOM 38 HN MET 327 4.434 −1.035 −21.8410.00 0.00 0.439 0.00 0.00 ATOM 39 CA MET 327 2.518 −1.916 −22.353 0.000.00 0.158 9.40 4.00 ATOM 40 HA MET 327 1.755 −1.687 −23.097 0.00 0.000.053 0.00 0.00 ATOM 41 C MET 327 1.991 −1.822 −20.960 0.00 0.00 0.3969.82 4.00 ATOM 42 O MET 327 2.750 −1.601 −20.017 0.00 0.00 −0.396 8.17−17.40 ATOM 43 CB MET 327 3.047 −3.329 −22.608 0.00 0.00 −0.106 12.774.00 ATOM 44 HB1 MET 327 3.130 −3.826 −21.642 0.00 0.00 0.053 0.00 0.00ATOM 45 HB2 MET 327 4.020 −3.232 −23.090 0.00 0.00 0.053 0.00 0.00 ATOM46 CG MET 327 2.213 −4.249 −23.498 0.00 0.00 −0.041 12.77 4.00 ATOM 47HG1 MET 327 1.143 −4.083 −23.372 0.00 0.00 0.053 0.00 0.00 ATOM 48 HG2MET 327 2.393 −5.302 −23.284 0.00 0.00 0.053 0.00 0.00 ATOM 49 SD MET327 2.574 −4.007 −25.264 0.00 0.00 −0.130 16.39 −6.40 ATOM 50 CE MET 3271.965 −5.631 −25.803 0.00 0.00 −0.094 16.15 4.00 ATOM 51 HE1 MET 3272.084 −5.724 −26.883 0.00 0.00 0.053 0.00 0.00 ATOM 52 HE2 MET 327 2.535−6.416 −25.306 0.00 0.00 0.053 0.00 0.00 ATOM 53 HE3 MET 327 0.911−5.729 −25.544 0.00 0.00 0.053 0.00 0.00 ATOM 54 N LYS 328 0.661 −1.911−20.804 0.00 0.00 −0.650 9.00 −17.40 ATOM 55 HN LYS 328 0.059 −2.026−21.632 0.00 0.00 0.439 0.00 0.00 ATOM 56 CA LYS 328 0.068 −1.848−19.505 0.00 0.00 0.158 9.40 4.00 ATOM 57 HA LYS 328 0.740 −1.223−18.917 0.00 0.00 0.053 0.00 0.00 ATOM 58 C LYS 328 0.009 −3.259 −19.0380.00 0.00 0.396 9.82 4.00 ATOM 59 O LYS 328 −0.599 −4.113 −19.684 0.000.00 −0.396 8.17 −17.40 ATOM 60 CB LYS 328 −1.375 −1.325 −19.551 0.000.00 −0.106 12.77 4.00 ATOM 61 HB1 LYS 328 −1.955 −1.989 −20.191 0.000.00 0.053 0.00 0.00 ATOM 62 HB2 LYS 328 −1.356 −0.314 −19.958 0.00 0.000.053 0.00 0.00 ATOM 63 CG LYS 328 −2.086 −1.259 −18.199 0.00 0.00−0.106 12.77 4.00 ATOM 64 HG1 LYS 328 −1.521 −0.685 −17.464 0.00 0.000.053 0.00 0.00 ATOM 65 HG2 LYS 328 −2.244 −2.248 −17.768 0.00 0.000.053 0.00 0.00 ATOM 66 CD LYS 328 −3.465 −0.601 −18.302 0.00 0.00−0.106 12.77 4.00 ATOM 67 HD1 LYS 328 −3.981 −1.021 −19.165 0.00 0.000.053 0.00 0.00 ATOM 68 HD2 LYS 328 −3.324 0.473 −18.425 0.00 0.00 0.0530.00 0.00 ATOM 69 CE LYS 328 −4.356 −0.816 −17.077 0.00 0.00 0.099 12.774.00 ATOM 70 HE1 LYS 328 −3.858 −1.464 −16.356 0.00 0.00 0.053 0.00 0.00ATOM 71 HE2 LYS 328 −5.297 −1.280 −17.371 0.00 0.00 0.053 0.00 0.00 ATOM72 NZ LYS 328 −4.651 0.478 −16.424 0.00 0.00 −0.045 13.25 −39.20 ATOM 73HZ1 LYS 328 −5.251 0.319 −15.602 0.00 0.00 0.280 0.00 0.00 ATOM 74 HZ2LYS 328 −3.770 0.921 −16.126 0.00 0.00 0.280 0.00 0.00 ATOM 75 HZ3 LYS328 −5.137 1.096 −17.089 0.00 0.00 0.280 0.00 0.00 ATOM 76 N LYS 3290.672 −3.552 −17.908 0.00 0.00 −0.650 9.00 −17.40 ATOM 77 HN LYS 3291.198 −2.826 −17.401 0.00 0.00 0.439 0.00 0.00 ATOM 78 CA LYS 329 0.629−4.896 −17.427 0.00 0.00 0.158 9.40 4.00 ATOM 79 HA LYS 329 0.361 −5.514−18.284 0.00 0.00 0.053 0.00 0.00 ATOM 80 C LYS 329 −0.409 −4.917−16.355 0.00 0.00 0.396 9.82 4.00 ATOM 81 O LYS 329 −0.296 −4.213−15.354 0.00 0.00 −0.396 8.17 −17.40 ATOM 82 CB LYS 329 1.963 −5.362−16.824 0.00 0.00 −0.106 12.77 4.00 ATOM 83 HB1 LYS 329 1.907 −6.378−16.434 0.00 0.00 0.053 0.00 0.00 ATOM 84 HB2 LYS 329 2.286 −4.730−15.997 0.00 0.00 0.053 0.00 0.00 ATOM 85 CG LYS 329 3.100 −5.351−17.851 0.00 0.00 −0.106 12.77 4.00 ATOM 86 HG1 LYS 329 3.128 −4.366−18.317 0.00 0.00 0.053 0.00 0.00 ATOM 87 HG2 LYS 329 2.896 −6.123−18.593 0.00 0.00 0.053 0.00 0.00 ATOM 88 CD LYS 329 4.486 −5.625−17.273 0.00 0.00 −0.106 12.77 4.00 ATOM 89 HD1 LYS 329 5.029 −6.265−17.969 0.00 0.00 0.053 0.00 0.00 ATOM 90 HD2 LYS 329 4.365 −6.123−16.311 0.00 0.00 0.053 0.00 0.00 ATOM 91 CE LYS 329 5.323 −4.366−17.046 0.00 0.00 0.099 12.77 4.00 ATOM 92 HE1 LYS 329 5.269 −3.719−17.922 0.00 0.00 0.053 0.00 0.00 ATOM 93 HE2 LYS 329 6.364 −4.637−16.870 0.00 0.00 0.053 0.00 0.00 ATOM 94 NZ LYS 329 4.815 −3.625−15.871 0.00 0.00 −0.045 13.25 −39.20 ATOM 95 HZ1 LYS 329 5.384 −2.779−15.726 0.00 0.00 0.280 0.00 0.00 ATOM 96 HZ2 LYS 329 3.834 −3.355−16.033 0.00 0.00 0.280 0.00 0.00 ATOM 97 HZ3 LYS 329 4.872 −4.225−15.035 0.00 0.00 0.280 0.00 0.00 ATOM 98 N VAL 330 −1.468 −5.726−16.549 0.00 0.00 −0.650 9.00 −17.40 ATOM 99 HN VAL 330 −1.528 −6.305−17.398 0.00 0.00 0.439 0.00 0.00 ATOM 100 CA VAL 330 −2.511 −5.777−15.569 0.00 0.00 0.158 9.40 4.00 ATOM 101 HA VAL 330 −2.417 −4.885−14.949 0.00 0.00 0.053 0.00 0.00 ATOM 102 C VAL 330 −2.310 −7.022−14.772 0.00 0.00 0.396 9.82 4.00 ATOM 103 O VAL 330 −2.198 −8.117−15.321 0.00 0.00 −0.396 8.17 −17.40 ATOM 104 CB VAL 330 −3.891 −5.844−16.166 0.00 0.00 −0.053 9.40 4.00 ATOM 105 HB VAL 330 −3.944 −6.698−16.841 0.00 0.00 0.053 0.00 0.00 ATOM 106 CG1 VAL 330 −4.919 −6.005−15.032 0.00 0.00 −0.159 16.15 4.00 ATOM 107 HG11 VAL 330 −5.922 −6.055−15.455 0.00 0.00 0.053 0.00 0.00 ATOM 108 HG12 VAL 330 −4.712 −6.922−14.481 0.00 0.00 0.053 0.00 0.00 ATOM 109 HG13 VAL 330 −4.852 −5.152−14.356 0.00 0.00 0.053 0.00 0.00 ATOM 110 CG2 VAL 330 −4.117 −4.588−17.024 0.00 0.00 −0.159 16.15 4.00 ATOM 111 HG21 VAL 330 −5.114 −4.622−17.464 0.00 0.00 0.053 0.00 0.00 ATOM 112 HG22 VAL 330 −4.026 −3.699−16.399 0.00 0.00 0.053 0.00 0.00 ATOM 113 HG23 VAL 330 −3.371 −4.551−17.818 0.00 0.00 0.053 0.00 0.00 ATOM 114 N VAL 331 −2.242 −6.874−13.436 0.00 0.00 −0.650 9.00 −17.40 ATOM 115 HN VAL 331 −2.311 −5.934−13.021 0.00 0.00 0.439 0.00 0.00 ATOM 116 CA VAL 331 −2.074 −8.013−12.589 0.00 0.00 0.158 9.40 4.00 ATOM 117 HA VAL 331 −1.580 −8.769−13.199 0.00 0.00 0.053 0.00 0.00 ATOM 118 C VAL 331 −3.446 −8.416−12.169 0.00 0.00 0.396 9.82 4.00 ATOM 119 O VAL 331 −4.267 −7.577−11.798 0.00 0.00 −0.396 8.17 −17.40 ATOM 120 CB VAL 331 −1.278 −7.731−11.349 0.00 0.00 −0.053 9.40 4.00 ATOM 121 HB VAL 331 −1.751 −6.909−10.812 0.00 0.00 0.053 0.00 0.00 ATOM 122 CG1 VAL 331 −1.261 −8.999−10.479 0.00 0.00 −0.159 16.15 4.00 ATOM 123 HG11 VAL 331 −0.686 −8.811−9.573 0.00 0.00 0.053 0.00 0.00 ATOM 124 HG12 VAL 331 −2.282 −9.270−10.211 0.00 0.00 0.053 0.00 0.00 ATOM 125 HG13 VAL 331 −0.803 −9.816−11.036 0.00 0.00 0.053 0.00 0.00 ATOM 126 CG2 VAL 331 0.122 −7.250−11.768 0.00 0.00 −0.159 16.15 4.00 ATOM 127 HG21 VAL 331 0.716 −7.040−10.878 0.00 0.00 0.053 0.00 0.00 ATOM 128 HG22 VAL 331 0.612 −8.026−12.357 0.00 0.00 0.053 0.00 0.00 ATOM 129 HG23 VAL 331 0.031 −6.343−12.366 0.00 0.00 0.053 0.00 0.00 ATOM 130 N GLY 332 −3.739 −9.727−12.240 0.00 0.00 −0.650 9.00 −17.40 ATOM 131 HN GLY 332 −3.024 −10.407−12.534 0.00 0.00 0.439 0.00 0.00 ATOM 132 CA GLY 332 −5.059 −10.163−11.901 0.00 0.00 0.105 9.40 4.00 ATOM 133 HA1 GLY 332 −5.574 −10.451−12.817 0.00 0.00 0.053 0.00 0.00 ATOM 134 HA2 GLY 332 −5.581 −9.339−11.414 0.00 0.00 0.053 0.00 0.00 ATOM 135 C GLY 332 −4.950 −11.326−10.979 0.00 0.00 0.396 9.82 4.00 ATOM 136 O GLY 332 −3.976 −12.080−11.005 0.00 0.00 −0.396 8.17 −17.40 ATOM 137 N ASN 333 −5.985 −11.495−10.136 0.00 0.00 −0.650 9.00 −17.40 ATOM 138 HN ASN 333 −6.781 −10.842−10.180 0.00 0.00 0.439 0.00 0.00 ATOM 139 CA ASN 333 −6.008 −12.557−9.181 0.00 0.00 0.158 9.40 4.00 ATOM 140 HA ASN 333 −5.416 −13.372−9.597 0.00 0.00 0.053 0.00 0.00 ATOM 141 C ASN 333 −7.441 −12.948−8.996 0.00 0.00 0.396 9.82 4.00 ATOM 142 O ASN 333 −7.893 −13.943−9.558 0.00 0.00 −0.396 8.17 −17.40 ATOM 143 CB ASN 333 −5.475 −12.126−7.804 0.00 0.00 −0.106 12.77 4.00 ATOM 144 HB1 ASN 333 −6.218 −11.476−7.341 0.00 0.00 0.053 0.00 0.00 ATOM 145 HB2 ASN 333 −4.536 −11.594−7.955 0.00 0.00 0.053 0.00 0.00 ATOM 146 CG ASN 333 −5.257 −13.378−6.968 0.00 0.00 0.396 9.82 4.00 ATOM 147 OD1 ASN 333 −5.849 −14.424−7.227 0.00 0.00 −0.396 8.17 −17.40 ATOM 148 ND2 ASN 333 −4.380 −13.272−5.935 0.00 0.00 −0.879 13.25 −17.40 ATOM 149 HD21 ASN 333 −3.905−12.376 −5.753 0.00 0.00 0.439 0.00 0.00 ATOM 150 HD22 ASN 333 −4.190−14.087 −5.335 0.00 0.00 0.439 0.00 0.00 ATOM 151 N ARG 334 −8.201−12.153 −8.213 0.00 0.00 −0.650 9.00 −17.40 ATOM 152 HN ARG 334 −7.794−11.295 −7.814 0.00 0.00 0.439 0.00 0.00 ATOM 153 CA ARG 334 −9.567−12.486 −7.928 0.00 0.00 0.158 9.40 4.00 ATOM 154 HA ARG 334 −9.632−13.566 −7.794 0.00 0.00 0.053 0.00 0.00 ATOM 155 C ARG 334 −10.403−12.045 −9.082 0.00 0.00 0.396 9.82 4.00 ATOM 156 O ARG 334 −10.533−10.852 −9.351 0.00 0.00 −0.396 8.17 −17.40 ATOM 157 CB ARG 334 −10.110−11.768 −6.685 0.00 0.00 −0.106 12.77 4.00 ATOM 158 HB1 ARG 334 −11.116−12.084 −6.409 0.00 0.00 0.053 0.00 0.00 ATOM 159 HB2 ARG 334 −10.169−10.686 −6.803 0.00 0.00 0.053 0.00 0.00 ATOM 160 CG ARG 334 −9.258−11.993 −5.435 0.00 0.00 −0.106 12.77 4.00 ATOM 161 HG1 ARG 334 −8.220−11.685 −5.560 0.00 0.00 0.053 0.00 0.00 ATOM 162 HG2 ARG 334 −9.215−13.037 −5.125 0.00 0.00 0.053 0.00 0.00 ATOM 163 CD ARG 334 −9.764−11.227 −4.212 0.00 0.00 0.374 12.77 4.00 ATOM 164 HD1 ARG 334 −9.005−11.318 −3.435 0.00 0.00 0.053 0.00 0.00 ATOM 165 HD2 ARG 334 −10.705−11.686 −3.908 0.00 0.00 0.053 0.00 0.00 ATOM 166 NE ARG 334 −9.956−9.807 −4.626 0.00 0.00 −0.819 9.00 −24.67 ATOM 167 HE ARG 334 −10.900−9.470 −4.862 0.00 0.00 0.407 0.00 0.00 ATOM 168 CZ ARG 334 −8.896−8.948 −4.696 0.00 0.00 0.796 6.95 4.00 ATOM 169 NH1 ARG 334 −7.633−9.391 −4.426 0.00 0.00 −0.746 9.00 −24.67 ATOM 170 HH11 ARG 334 −6.836−8.740 −4.480 0.00 0.00 0.407 0.00 0.00 ATOM 171 HH12 ARG 334 −7.477−10.376 −4.168 0.00 0.00 0.407 0.00 0.00 ATOM 172 NH2 ARG 334 −9.102−7.645 −5.049 0.00 0.00 −0.746 9.00 −24.67 ATOM 173 HH21 ARG 334 −8.306−6.994 −5.103 0.00 0.00 0.407 0.00 0.00 ATOM 174 HH22 ARG 334 −10.054−7.313 −5.261 0.00 0.00 0.407 0.00 0.00 ATOM 175 N SER 335 −10.989−13.015 −9.805 0.00 0.00 −0.650 9.00 −17.40 ATOM 176 HN SER 335 −10.837−14.004 −9.561 0.00 0.00 0.439 0.00 0.00 ATOM 177 CA SER 335 −11.824−12.671 −10.913 0.00 0.00 0.158 9.40 4.00 ATOM 178 HA SER 335 −11.235−12.037 −11.576 0.00 0.00 0.053 0.00 0.00 ATOM 179 C SER 335 −13.001−11.949 −10.368 0.00 0.00 0.396 9.32 4.00 ATOM 180 O SER 335 −13.358−10.879 −10.859 0.00 0.00 −0.396 8.17 −17.40 ATOM 181 CB SER 335 −12.348−13.901 −11.672 0.00 0.00 0.007 12.77 4.00 ATOM 182 HB1 SER 335 −12.935−14.532 −11.005 0.00 0.00 0.053 0.00 0.00 ATOM 183 HB2 SER 335 −11.515−14.484 −12.064 0.00 0.00 0.053 0.00 0.00 ATOM 184 OG SER 335 −13.170−13.494 −12.756 0.00 0.00 −0.537 11.04 −17.40 ATOM 185 HG SER 335−13.091 −12.475 −12.884 0.00 0.00 0.424 0.00 0.00 ATOM 186 N GLY 336−13.600 −12.511 −9.297 0.00 0.00 −0.650 9.00 −17.40 ATOM 187 HN GLY 336−13.203 −13.366 −8.882 0.00 0.00 0.439 0.00 0.00 ATOM 188 CA GLY 336−14.779 −11.932 −8.732 0.00 0.00 0.105 9.40 4.00 ATOM 189 HA1 GLY 336−14.470 −10.957 −8.356 0.00 0.00 0.053 0.00 0.00 ATOM 190 HA2 GLY 336−15.088 −12.619 −7.944 0.00 0.00 0.053 0.00 0.00 ATOM 191 C GLY 336−15.752 −11.848 −9.853 0.00 0.00 0.396 9.82 4.00 ATOM 192 O GLY 336−16.373 −12.840 −10.236 0.00 0.00 −0.396 8.17 −17.40 ATOM 193 N CYS 337−15.913 −10.631 −10.396 0.00 0.00 −0.650 9.00 −17.40 ATOM 194 HN CYS 337−15.427 −9.827 −9.974 0.00 0.00 0.439 0.00 0.00 ATOM 195 CA CYS 337−16.737 −10.418 −11.540 0.00 0.00 0.158 9.40 4.00 ATOM 196 HA CYS 337−16.389 −11.120 −12.297 0.00 0.00 0.053 0.00 0.00 ATOM 197 C CYS 337−16.530 −8.990 −11.939 0.00 0.00 0.396 9.82 4.00 ATOM 198 O CYS 337−15.627 −8.716 −12.729 0.00 0.00 −0.396 8.17 −17.40 ATOM 199 CB CYS 337−18.236 −10.745 −11.345 0.00 0.00 −0.041 12.77 4.00 ATOM 200 HB1 CYS 337−18.690 −10.145 −10.556 0.00 0.00 0.053 0.00 0.00 ATOM 201 HB2 CYS 337−18.398 −11.788 −11.074 0.00 0.00 0.053 0.00 0.00 ATOM 202 SG CYS 337−19.208 −10.442 −12.853 0.00 0.00 −0.255 19.93 −6.40 ATOM 203 HG CYS 337−19.237 −9.127 −13.110 0.00 0.00 0.190 0.00 0.00 ATOM 204 N PRO 338−17.314 −8.066 −11.440 0.00 0.00 −0.422 9.00 −17.40 ATOM 205 CA PRO 338−17.193 −6.706 −11.888 0.00 0.00 0.158 9.40 4.00 ATOM 206 HA PRO 338−17.424 −6.630 −12.950 0.00 0.00 0.053 0.00 0.00 ATOM 207 CD PRO 338−17.724 −8.098 −10.038 0.00 0.00 0.105 12.77 4.00 ATOM 208 HD1 PRO 338−16.889 −8.538 −9.492 0.00 0.00 0.053 0.00 0.00 ATOM 209 HD2 PRO 338−18.622 −8.714 −10.003 0.00 0.00 0.053 0.00 0.00 ATOM 210 C PRO 338−15.802 −6.203 −11.673 0.00 0.00 0.396 9.82 4.00 ATOM 211 O PRO 338−15.308 −5.431 −12.492 0.00 0.00 −0.396 8.17 −17.40 ATOM 212 CB PRO 338−18.133 −5.912 −10.991 0.00 0.00 −0.106 12.77 4.00 ATOM 213 HB1 PRO 338−19.156 −5.940 −11.366 0.00 0.00 0.053 0.00 0.00 ATOM 214 HB2 PRO 338−17.833 −4.866 −10.930 0.00 0.00 0.053 0.00 0.00 ATOM 215 CG PRO 338−17.989 −6.637 −9.643 0.00 0.00 −0.106 12.77 4.00 ATOM 216 HG1 PRO 338−18.899 −6.540 −9.050 0.00 0.00 0.053 0.00 0.00 ATOM 217 HG2 PRO 338−17.164 −6.222 −9.064 0.00 0.00 0.053 0.00 0.00 ATOM 218 N THR 339−15.145 −6.630 −10.580 0.00 0.00 −0.650 9.00 −17.40 ATOM 219 HN THR 339−15.539 −7.380 −9.994 0.00 0.00 0.439 0.00 0.00 ATOM 220 CA THR 339−13.892 −6.029 −10.243 0.00 0.00 0.158 9.40 4.00 ATOM 221 HA THR 339−13.989 −4.959 −10.059 0.00 0.00 0.053 0.00 0.00 ATOM 222 C THR 339−12.881 −6.191 −11.334 0.00 0.00 0.396 9.82 4.00 ATOM 223 O THR 339−12.377 −5.197 −11.853 0.00 0.00 −0.396 8.17 −17.40 ATOM 224 CB THR 339−13.334 −6.570 −8.956 0.00 0.00 0.060 9.40 4.00 ATOM 225 HB THR 339−14.012 −6.335 −8.136 0.00 0.00 0.053 0.00 0.00 ATOM 226 OG1 THR 339−12.095 −5.945 −8.652 0.00 0.00 −0.537 11.04 −17.40 ATOM 227 HG1 THR 339−11.368 −6.293 −9.293 0.00 0.00 0.424 0.00 0.00 ATOM 228 CG2 THR 339−13.175 −8.096 −9.064 0.00 0.00 −0.159 16.15 4.00 ATOM 229 HG21 THR 339−12.770 −8.487 −8.130 0.00 0.00 0.053 0.00 0.00 ATOM 230 HG22 THR 339−14.147 −8.550 −9.257 0.00 0.00 0.053 0.00 0.00 ATOM 231 HG23 THR 339−12.495 −8.334 −9.882 0.00 0.00 0.053 0.00 0.00 ATOM 232 N VAL 340−12.555 −7.430 −11.737 0.00 0.00 −0.650 9.00 −17.40 ATOM 233 HN VAL 340−12.998 −8.260 −11.318 0.00 0.00 0.439 0.00 0.00 ATOM 234 CA VAL 340−11.570 −7.559 −12.770 0.00 0.00 0.158 9.40 4.00 ATOM 235 HA VAL 340−10.686 −7.001 −12.462 0.00 0.00 0.053 0.00 0.00 ATOM 236 C VAL 340−12.145 −6.997 −14.025 0.00 0.00 0.396 9.82 4.00 ATOM 237 O VAL 340−11.651 −6.018 −14.582 0.00 0.00 −0.396 8.17 −17.40 ATOM 238 CB VAL 340−11.288 −9.002 −13.089 0.00 0.00 −0.053 9.40 4.00 ATOM 239 HB VAL 340−12.220 −9.507 −13.342 0.00 0.00 0.053 0.00 0.00 ATOM 240 CG1 VAL 340−10.323 −9.083 −14.279 0.00 0.00 −0.159 16.15 4.00 ATOM 241 HG11 VAL 340−10.118 −10.128 −14.511 0.00 0.00 0.053 0.00 0.00 ATOM 242 HG12 VAL 340−10.774 −8.601 −15.146 0.00 0.00 0.053 0.00 0.00 ATOM 243 HG13 VAL 340−9.391 −8.578 −14.026 0.00 0.00 0.053 0.00 0.00 ATOM 244 CG2 VAL 340−10.783 −9.715 −11.832 0.00 0.00 −0.159 16.15 4.00 ATOM 245 HG21 VAL 340−10.579 −10.760 −12.064 0.00 0.00 0.053 0.00 0.00 ATOM 246 HG22 VAL 340−9.868 −9.235 −11.484 0.00 0.00 0.053 0.00 0.00 ATOM 247 HG23 VAL 340−11.542 −9.658 −11.052 0.00 0.00 0.053 0.00 0.00 ATOM 248 N GLY 341−13.265 −7.598 −14.463 0.00 0.00 −0.650 9.00 −17.40 ATOM 249 HN GLY 341−13.745 −8.291 −13.871 0.00 0.00 0.439 0.00 0.00 ATOM 250 CA GLY 341−13.787 −7.273 −15.752 0.00 0.00 0.105 9.40 4.00 ATOM 251 HA1 GLY 341−14.618 −7.907 −16.062 0.00 0.00 0.053 0.00 0.00 ATOM 252 HA2 GLY 341−13.056 −7.358 −16.556 0.00 0.00 0.053 0.00 0.00 ATOM 253 C GLY 341−14.308 −5.883 −15.855 0.00 0.00 0.396 9.82 4.00 ATOM 254 O GLY 341−13.731 −5.065 −16.570 0.00 0.00 −0.396 8.17 −17.40 ATOM 255 N ASP 342−15.382 −5.553 −15.109 0.00 0.00 −0.650 9.00 −17.40 ATOM 256 HN ASP 342−15.758 −6.179 −14.383 0.00 0.00 0.439 0.00 0.00 ATOM 257 CA ASP 342−15.966 −4.278 −15.390 0.00 0.00 0.158 9.40 4.00 ATOM 258 HA ASP 342−15.892 −4.075 −16.458 0.00 0.00 0.053 0.00 0.00 ATOM 259 C ASP 342−15.243 −3.230 −14.633 0.00 0.00 0.396 9.82 4.00 ATOM 260 O ASP 342−15.832 −2.286 −14.108 0.00 0.00 −0.396 8.17 −17.40 ATOM 261 CB ASP 342−17.499 −4.187 −15.169 0.00 0.00 −0.336 12.77 4.00 ATOM 262 HB1 ASP 342−17.978 −4.952 −15.780 0.00 0.00 0.053 0.00 0.00 ATOM 263 HB2 ASP 342−17.829 −3.192 −15.469 0.00 0.00 0.053 0.00 0.00 ATOM 264 CG ASP 342−17.941 −4.404 −13.729 0.00 0.00 0.297 9.82 4.00 ATOM 265 OD1 ASP 342−17.289 −3.882 −12.788 0.00 0.00 −0.534 8.17 −18.95 ATOM 266 OD2 ASP 342−18.974 −5.106 −13.562 0.00 0.00 −0.534 8.17 −18.95 ATOM 267 N ARG 343−13.911 −3.375 −14.583 0.00 0.00 −0.650 9.00 −17.40 ATOM 268 HN ARG 343−13.465 −4.208 −14.992 0.00 0.00 0.439 0.00 0.00 ATOM 269 CA ARG 343−13.119 −2.373 −13.963 0.00 0.00 0.158 9.40 4.00 ATOM 270 HA ARG 343−13.772 −1.888 −13.237 0.00 0.00 0.053 0.00 0.00 ATOM 271 C ARG 343−12.690 −1.459 −15.063 0.00 0.00 0.396 9.82 4.00 ATOM 272 O ARG 343−12.634 −0.246 −14.879 0.00 0.00 −0.396 8.17 −17.40 ATOM 273 CB ARG 343−11.844 −2.932 −13.305 0.00 0.00 −0.106 12.77 4.00 ATOM 274 HB1 ARG 343−11.084 −3.239 −14.024 0.00 0.00 0.053 0.00 0.00 ATOM 275 HB2 ARG 343−12.025 −3.811 −12.687 0.00 0.00 0.053 0.00 0.00 ATOM 276 CG ARG 343−11.145 −1.930 −12.384 0.00 0.00 −0.106 12.77 4.00 ATOM 277 HG1 ARG 343−11.110 −0.967 −12.893 0.00 0.00 0.053 0.00 0.00 ATOM 278 HG2 ARG 343−10.138 −2.297 −12.183 0.00 0.00 0.053 0.00 0.00 ATOM 279 CD ARG 343−11.836 −1.714 −11.032 0.00 0.00 0.374 12.77 4.00 ATOM 280 HD1 ARG 343−11.189 −1.108 −10.398 0.00 0.00 0.053 0.00 0.00 ATOM 281 HD2 ARG 343−12.013 −2.684 −10.567 0.00 0.00 0.053 0.00 0.00 ATOM 282 NE ARG 343−13.133 −1.011 −11.259 0.00 0.00 −0.819 9.00 −24.67 ATOM 283 HE ARG 343−13.146 0.015 −11.347 0.00 0.00 0.407 0.00 0.00 ATOM 284 CZ ARG 343−14.302 −1.711 −11.351 0.00 0.00 0.796 6.95 4.00 ATOM 285 NH1 ARG 343−14.297 −3.070 −11.230 0.00 0.00 −0.746 9.00 −24.67 ATOM 286 HH11 ARG343 −15.180 −3.596 −11.300 0.00 0.00 0.407 0.00 0.00 ATOM 287 HH12 ARG343 −13.411 −3.569 −11.069 0.00 0.00 0.407 0.00 0.00 ATOM 288 NH2 ARG343 −15.476 −1.049 −11.567 0.00 0.00 −0.746 9.00 −24.67 ATOM 289 HH21ARG 343 −16.359 −1.575 −11.637 0.00 0.00 0.407 0.00 0.00 ATOM 290 HH22ARG 343 −15.479 −0.023 −11.660 0.00 0.00 0.407 0.00 0.00 ATOM 291 N ILE344 −12.440 −2.035 −16.262 0.00 0.00 −0.650 9.00 −17.40 ATOM 292 HN ILE344 −12.563 −3.053 −16.354 0.00 0.00 0.439 0.00 0.00 ATOM 293 CA ILE 344−12.012 −1.290 −17.408 0.00 0.00 0.158 9.40 4.00 ATOM 294 HA ILE 344−12.459 −0.296 −17.388 0.00 0.00 0.053 0.00 0.00 ATOM 295 C ILE 344−12.441 −2.003 −18.669 0.00 0.00 0.396 9.82 4.00 ATOM 296 O ILE 344−12.607 −3.217 −18.642 0.00 0.00 −0.396 8.17 −17.40 ATOM 297 CB ILE 344−10.506 −1.134 −17.348 0.00 0.00 −0.053 9.40 4.00 ATOM 298 HB ILE 344−10.200 −0.636 −18.268 0.00 0.00 0.053 0.00 0.00 ATOM 299 CG1 ILE 344−9.803 −2.485 −17.271 0.00 0.00 −0.106 12.77 4.00 ATOM 300 HG11 ILE 344−10.151 −3.205 −18.011 0.00 0.00 0.053 0.00 0.00 ATOM 301 HG12 ILE 344−9.924 −2.990 −16.313 0.00 0.00 0.053 0.00 0.00 ATOM 302 CG2 ILE 344−10.192 −0.287 −16.110 0.00 0.00 −0.159 16.15 4.00 ATOM 303 HG21 ILE 344−9.114 −0.149 −16.027 0.00 0.00 0.053 0.00 0.00 ATOM 304 HG22 ILE 344−10.676 0.685 −16.202 0.00 0.00 0.053 0.00 0.00 ATOM 305 HG23 ILE 344−10.562 −0.794 −15.219 0.00 0.00 0.053 0.00 0.00 ATOM 306 CD1 ILE 344−8.293 −2.407 −17.483 0.00 0.00 −0.159 16.15 4.00 ATOM 307 HD11 ILE 344−7.864 −3.407 −17.414 0.00 0.00 0.053 0.00 0.00 ATOM 308 HD12 ILE 344−8.085 −1.990 −18.468 0.00 0.00 0.053 0.00 0.00 ATOM 309 HD13 ILE 344−7.851 −1.769 −16.718 0.00 0.00 0.053 0.00 0.00 ATOM 310 N VAL 345−12.690 −1.280 −19.800 0.00 0.00 −0.650 9.00 −17.40 ATOM 311 HN VAL 345−12.586 −0.255 −19.808 0.00 0.00 0.439 0.00 0.00 ATOM 312 CA VAL 345−13.105 −1.998 −20.988 0.00 0.00 0.158 9.40 4.00 ATOM 313 HA VAL 345−13.852 −2.708 −20.633 0.00 0.00 0.053 0.00 0.00 ATOM 314 C VAL 345−11.857 −2.638 −21.496 0.00 0.00 0.396 9.82 4.00 ATOM 315 O VAL 345−11.894 −3.537 −22.335 0.00 0.00 −0.396 8.17 −17.40 ATOM 316 CB VAL 345−13.636 −1.263 −22.215 0.00 0.00 −0.053 9.40 4.00 ATOM 317 HB VAL 345−14.156 −1.982 −22.848 0.00 0.00 0.053 0.00 0.00 ATOM 318 CG1 VAL 345−14.616 −0.134 −21.884 0.00 0.00 −0.159 16.15 4.00 ATOM 319 HG11 VAL 345−14.949 0.341 −22.807 0.00 0.00 0.053 0.00 0.00 ATOM 320 HG12 VAL 345−15.477 −0.543 −21.355 0.00 0.00 0.053 0.00 0.00 ATOM 321 HG13 VAL 345−14.121 0.605 −21.254 0.00 0.00 0.053 0.00 0.00 ATOM 322 CG2 VAL 345−12.506 −0.921 −23.176 0.00 0.00 −0.159 16.15 4.00 ATOM 323 HG21 VAL 345−12.911 −0.398 −24.042 0.00 0.00 0.053 0.00 0.00 ATOM 324 HG22 VAL 345−11.781 −0.282 −22.672 0.00 0.00 0.053 0.00 0.00 ATOM 325 HG23 VAL 345−12.016 −1.838 −23.503 0.00 0.00 0.053 0.00 0.00 ATOM 326 N GLU 346−10.691 −2.122 −21.067 0.00 0.00 −0.650 9.00 −17.40 ATOM 327 HN GLU 346−10.636 −1.267 −20.495 0.00 0.00 0.439 0.00 0.00 ATOM 328 CA GLU 346−9.542 −2.853 −21.468 0.00 0.00 0.158 9.40 4.00 ATOM 329 HA GLU 346−9.610 −2.878 −22.556 0.00 0.00 0.053 0.00 0.00 ATOM 330 C GLU 346−9.709 −4.171 −20.817 0.00 0.00 0.396 9.82 4.00 ATOM 331 O GLU 346−9.628 −5.209 −21.471 0.00 0.00 −0.396 8.17 −17.40 ATOM 332 CB GLU 346−8.193 −2.317 −20.949 0.00 0.00 −0.106 12.77 4.00 ATOM 333 HB1 GLU 346−7.488 −3.148 −20.933 0.00 0.00 0.053 0.00 0.00 ATOM 334 HB2 GLU 346−8.355 −1.921 −19.946 0.00 0.00 0.053 0.00 0.00 ATOM 335 CG GLU 346−7.548 −1.201 −21.770 0.00 0.00 −0.336 12.77 4.00 ATOM 336 HG1 GLU 346−6.685 −0.822 −21.223 0.00 0.00 0.053 0.00 0.00 ATOM 337 HG2 GLU 346−8.282 −0.408 −21.916 0.00 0.00 0.053 0.00 0.00 ATOM 338 CD GLU 346−7.115 −1.774 −23.111 0.00 0.00 0.297 9.82 4.00 ATOM 339 OE1 GLU 346−7.943 −2.477 −23.747 0.00 0.00 −0.534 8.17 −18.95 ATOM 340 OE2 GLU 346−5.950 −1.513 −23.517 0.00 0.00 −0.534 8.17 −18.95 ATOM 341 N LEU 347−9.973 −4.165 −19.496 0.00 0.00 −0.650 9.00 −17.40 ATOM 342 HN LEU 347−10.122 −3.299 −18.959 0.00 0.00 0.439 0.00 0.00 ATOM 343 CA LEU 347−10.028 −5.452 −18.910 0.00 0.00 0.158 9.40 4.00 ATOM 344 HA LEU 347−9.121 −6.001 −19.164 0.00 0.00 0.053 0.00 0.00 ATOM 345 C LEU 347−11.225 −6.183 −19.436 0.00 0.00 0.396 9.82 4.00 ATOM 346 O LEU 347−11.059 −7.053 −20.281 0.00 0.00 −0.396 8.17 −17.40 ATOM 347 CB LEU 347−9.967 −5.426 −17.377 0.00 0.00 −0.106 12.77 4.00 ATOM 348 HB1 LEU 347−10.938 −5.206 −16.934 0.00 0.00 0.053 0.00 0.00 ATOM 349 HB2 LEU 347−9.273 −4.670 −17.009 0.00 0.00 0.053 0.00 0.00 ATOM 350 CG LEU 347−9.507 −6.773 −16.797 0.00 0.00 −0.053 9.40 4.00 ATOM 351 HG LEU 347−8.652 −7.163 −17.349 0.00 0.00 0.053 0.00 0.00 ATOM 352 CD1 LEU 347−9.094 −6.624 −15.327 0.00 0.00 −0.159 16.15 4.00 ATOM 353 HD11 LEU 347−8.773 −7.591 −14.940 0.00 0.00 0.053 0.00 0.00 ATOM 354 HD12 LEU 347−8.273 −5.911 −15.250 0.00 0.00 0.053 0.00 0.00 ATOM 355 HD13 LEU 347−9.943 −6.264 −14.745 0.00 0.00 0.053 0.00 0.00 ATOM 356 CD2 LEU 347−10.545 −7.881 −17.030 0.00 0.00 −0.159 16.15 4.00 ATOM 357 HD21 LEU 347−10.181 −8.816 −16.605 0.00 0.00 0.053 0.00 0.00 ATOM 358 HD22 LEU 347−11.484 −7.606 −16.551 0.00 0.00 0.053 0.00 0.00 ATOM 359 HD23 LEU 347−10.708 −8.008 −18.100 0.00 0.00 0.053 0.00 0.00 ATOM 360 N ILE 348−12.469 −5.774 −19.107 0.00 0.00 −0.650 9.00 −17.40 ATOM 361 HN ILE 348−12.616 −4.940 −18.521 0.00 0.00 0.439 0.00 0.00 ATOM 362 CA ILE 348−13.586 −6.541 −19.601 0.00 0.00 0.158 9.40 4.00 ATOM 363 HA ILE 348−13.183 −7.481 −19.979 0.00 0.00 0.053 0.00 0.00 ATOM 364 C ILE 348−14.220 −5.737 −20.677 0.00 0.00 0.396 9.82 4.00 ATOM 365 O ILE 348−13.722 −4.673 −21.025 0.00 0.00 −0.396 8.17 −17.40 ATOM 366 CB ILE 348−14.687 −6.841 −18.614 0.00 0.00 −0.053 9.40 4.00 ATOM 367 HB ILE 348−14.243 −7.079 −17.647 0.00 0.00 0.053 0.00 0.00 ATOM 368 CG1 ILE 348−15.476 −8.078 −19.082 0.00 0.00 −0.106 12.77 4.00 ATOM 369 HG11 ILE 348−14.843 −8.923 −19.354 0.00 0.00 0.053 0.00 0.00 ATOM 370 HG12 ILE 348−16.095 −7.895 −19.960 0.00 0.00 0.053 0.00 0.00 ATOM 371 CG2 ILE 348−15.599 −5.601 −18.483 0.00 0.00 −0.159 16.15 4.00 ATOM 372 HG21 ILE 348−16.397 −5.810 −17.771 0.00 0.00 0.053 0.00 0.00 ATOM 373 HG22 ILE 348−15.012 −4.753 −18.131 0.00 0.00 0.053 0.00 0.00 ATOM 374 HG23 ILE 348−16.032 −5.364 −19.455 0.00 0.00 0.053 0.00 0.00 ATOM 375 CD1 ILE 348−16.435 −8.626 −18.029 0.00 0.00 −0.159 16.15 4.00 ATOM 376 HD11 ILE 348−16.956 −9.496 −18.429 0.00 0.00 0.053 0.00 0.00 ATOM 377 HD12 ILE 348−15.873 −8.916 −17.141 0.00 0.00 0.053 0.00 0.00 ATOM 378 HD13 ILE 348−17.162 −7.858 −17.764 0.00 0.00 0.053 0.00 0.00 ATOM 379 N TYR 349−15.355 −6.227 −21.211 0.00 0.00 −0.650 9.00 −17.40 ATOM 380 HN TYR 349−15.747 −7.091 −20.809 0.00 0.00 0.439 0.00 0.00 ATOM 381 CA TYR 349−16.048 −5.618 −22.303 0.00 0.00 0.158 9.40 4.00 ATOM 382 HA TYR 349−15.476 −5.766 −23.219 0.00 0.00 0.053 0.00 0.00 ATOM 383 C TYR 349−16.201 −4.149 −22.034 0.00 0.00 0.396 9.82 4.00 ATOM 384 O TYR 349−16.089 −3.342 −22.956 0.00 0.00 −0.396 8.17 −17.40 ATOM 385 CB TYR 349−17.451 −6.220 −22.490 0.00 0.00 −0.106 12.77 4.00 ATOM 386 HB1 TYR 349−18.078 −5.907 −21.655 0.00 0.00 0.053 0.00 0.00 ATOM 387 HB2 TYR 349−17.364 −7.306 −22.511 0.00 0.00 0.053 0.00 0.00 ATOM 388 CG TYR 349−18.015 −5.722 −23.775 0.00 0.00 0.000 7.26 0.60 ATOM 389 CD1 TYR 349−17.694 −6.354 −24.954 0.00 0.00 −0.127 10.80 0.60 ATOM 390 HD1 TYR 349−17.025 −7.214 −24.939 0.00 0.00 0.127 0.00 0.00 ATOM 391 CD2 TYR 349−18.864 −4.641 −23.807 0.00 0.00 −0.127 10.80 0.60 ATOM 392 HD2 TYR 349−19.130 −4.134 −22.880 0.00 0.00 0.127 0.00 0.00 ATOM 393 CE1 TYR 349−18.207 −5.913 −26.150 0.00 0.00 −0.127 10.80 0.60 ATOM 394 HE1 TYR 349−17.944 −6.421 −27.078 0.00 0.00 0.127 0.00 0.00 ATOM 395 CE2 TYR 349−19.380 −4.195 −25.002 0.00 0.00 −0.127 10.80 0.60 ATOM 396 HE2 TYR 349−20.050 −3.336 −25.018 0.00 0.00 0.127 0.00 0.00 ATOM 397 CZ TYR 349−19.052 −4.831 −26.175 0.00 0.00 0.027 7.26 0.60 ATOM 398 OH TYR 349−19.580 −4.376 −27.402 0.00 0.00 −0.451 10.94 −17.40 ATOM 399 HH TYR 349−19.396 −3.368 −27.503 0.00 0.00 0.424 0.00 0.00 ATOM 400 N ILE 350−16.440 −3.747 −20.769 0.00 0.00 −0.650 9.00 −17.40 ATOM 401 HN ILE 350−16.492 −4.420 −19.991 0.00 0.00 0.439 0.00 0.00 ATOM 402 CA ILE 350−16.618 −2.339 −20.556 0.00 0.00 0.158 9.40 4.00 ATOM 403 HA ILE 350−16.237 −1.784 −21.414 0.00 0.00 0.053 0.00 0.00 ATOM 404 C ILE 350−15.871 −1.911 −19.321 0.00 0.00 0.396 9.82 4.00 ATOM 405 O ILE 350−15.575 −2.727 −18.450 0.00 0.00 −0.396 8.17 −17.40 ATOM 406 CB ILE 350−18.071 −1.983 −20.370 0.00 0.00 −0.053 9.40 4.00 ATOM 407 HB ILE 350−18.474 −2.531 −19.518 0.00 0.00 0.053 0.00 0.00 ATOM 408 CG1 ILE 350−18.883 −2.445 −21.592 0.00 0.00 −0.106 12.77 4.00 ATOM 409 HG11 ILE 350−18.674 −3.474 −21.886 0.00 0.00 0.053 0.00 0.00 ATOM 410 HG12 ILE 350−18.699 −1.847 −22.485 0.00 0.00 0.053 0.00 0.00 ATOM 411 CG2 ILE 350−18.201 −0.473 −20.115 0.00 0.00 −0.159 16.15 4.00 ATOM 412 HG21 ILE 350−19.252 −0.216 −19.981 0.00 0.00 0.053 0.00 0.00 ATOM 413 HG22 ILE 350−17.644 −0.206 −19.217 0.00 0.00 0.053 0.00 0.00 ATOM 414 HG23 ILE 350−17.799 0.076 −20.967 0.00 0.00 0.053 0.00 0.00 ATOM 415 CD1 ILE 350−20.394 −2.387 −21.373 0.00 0.00 −0.159 16.15 4.00 ATOM 416 HD11 ILE 350−20.905 −2.726 −22.274 0.00 0.00 0.053 0.00 0.00 ATOM 417 HD12 ILE 350−20.665 −3.032 −20.537 0.00 0.00 0.053 0.00 0.00 ATOM 418 HD13 ILE 350−20.690 −1.362 −21.152 0.00 0.00 0.053 0.00 0.00 ATOM 419 N ASP 351−15.515 −0.603 −19.282 0.00 0.00 −0.650 9.00 −17.40 ATOM 420 HN ASP 351−15.672 −0.075 −20.152 0.00 0.00 0.439 0.00 0.00 ATOM 421 CA ASP 351−14.950 0.149 −18.199 0.00 0.00 0.158 9.40 4.00 ATOM 422 HA ASP 351−15.725 0.800 −17.793 0.00 0.00 0.053 0.00 0.00 ATOM 423 C ASP 351−13.779 1.019 −18.592 0.00 0.00 0.396 9.82 4.00 ATOM 424 O ASP 351−13.505 1.215 −19.774 0.00 0.00 −0.396 8.17 −17.40 ATOM 425 CB ASP 351−14.807 −0.619 −16.892 0.00 0.00 −0.336 12.77 4.00 ATOM 426 HB1 ASP 351−14.150 −0.006 −16.276 0.00 0.00 0.053 0.00 0.00 ATOM 427 HB2 ASP 351−14.371 −1.577 −17.175 0.00 0.00 0.053 0.00 0.00 ATOM 428 CG ASP 351−16.222 −0.732 −16.346 0.00 0.00 0.297 9.82 4.00 ATOM 429 OD1 ASP 351−16.748 0.308 −15.863 0.00 0.00 −0.534 8.17 −18.95 ATOM 430 OD2 ASP 351−16.807 −1.845 −16.412 0.00 0.00 −0.534 8.17 −18.95 ATOM 431 N ILE 352−13.068 1.584 −17.589 0.00 0.00 −0.650 9.00 −17.40 ATOM 432 HN ILE 352−13.182 1.214 −16.634 0.00 0.00 0.439 0.00 0.00 ATOM 433 CA ILE 352−12.155 2.685 −17.801 0.00 0.00 0.158 9.40 4.00 ATOM 434 HA ILE 352−12.709 3.454 −18.339 0.00 0.00 0.053 0.00 0.00 ATOM 435 C ILE 352−10.879 2.482 −18.588 0.00 0.00 0.396 9.82 4.00 ATOM 436 O ILE 352−10.619 3.275 −19.487 0.00 0.00 −0.396 8.17 −17.40 ATOM 437 CB ILE 352−11.803 3.419 −16.535 0.00 0.00 −0.053 9.40 4.00 ATOM 438 HB ILE 352−12.717 3.653 −15.989 0.00 0.00 0.053 0.00 0.00 ATOM 439 CG1 ILE 352−11.175 4.779 −16.884 0.00 0.00 −0.106 12.77 4.00 ATOM 440 HG11 ILE 352−10.324 4.699 −17.560 0.00 0.00 0.053 0.00 0.00 ATOM 441 HG12 ILE 352−10.803 5.317 −16.012 0.00 0.00 0.053 0.00 0.00 ATOM 442 CG2 ILE 352−10.898 2.532 −15.672 0.00 0.00 −0.159 16.15 4.00 ATOM 443 HG21 ILE 352−10.640 3.060 −14.754 0.00 0.00 0.053 0.00 0.00 ATOM 444 HG22 ILE 352−11.422 1.609 −15.425 0.00 0.00 0.053 0.00 0.00 ATOM 445 HG23 ILE 352−9.987 2.296 −16.223 0.00 0.00 0.053 0.00 0.00 ATOM 446 CD1 ILE 352−12.150 5.735 −17.568 0.00 0.00 −0.159 16.15 4.00 ATOM 447 HD11 ILE 352−11.644 6.675 −17.787 0.00 0.00 0.053 0.00 0.00 ATOM 448 HD12 ILE 352−12.505 5.289 −18.497 0.00 0.00 0.053 0.00 0.00 ATOM 449 HD13 ILE 352−12.997 5.924 −16.909 0.00 0.00 0.053 0.00 0.00 ATOM 450 N VAL 353−10.041 1.459 −18.324 0.00 0.00 −0.650 9.00 −17.40 ATOM 451 HN VAL 353−10.310 0.715 −17.665 0.00 0.00 0.439 0.00 0.00 ATOM 452 CA VAL 353−8.755 1.431 −18.988 0.00 0.00 0.158 9.40 4.00 ATOM 453 HA VAL 353−8.189 2.335 −18.762 0.00 0.00 0.053 0.00 0.00 ATOM 454 C VAL 353 −8.9321.343 −20.466 0.00 0.00 0.396 9.82 4.00 ATOM 455 O VAL 353 −8.302 2.088−21.216 0.00 0.00 −0.396 8.17 −17.40 ATOM 456 CB VAL 353 −7.857 0.307−18.555 0.00 0.00 −0.053 9.40 4.00 ATOM 457 HB VAL 353 −8.399 −0.630−18.681 0.00 0.00 0.053 0.00 0.00 ATOM 458 CG1 VAL 353 −6.599 0.330−19.438 0.00 0.00 −0.159 16.15 4.00 ATOM 459 HG11 VAL 353 −5.931 −0.479−19.141 0.00 0.00 0.053 0.00 0.00 ATOM 460 HG12 VAL 353 −6.885 0.200−20.482 0.00 0.00 0.053 0.00 0.00 ATOM 461 HG13 VAL 353 −6.088 1.285−19.318 0.00 0.00 0.053 0.00 0.00 ATOM 462 CG2 VAL 353 −7.523 0.491−17.065 0.00 0.00 −0.159 16.15 4.00 ATOM 463 HG21 VAL 353 −6.871 −0.318−16.736 0.00 0.00 0.053 0.00 0.00 ATOM 464 HG22 VAL 353 −7.017 1.446−16.921 0.00 0.00 0.053 0.00 0.00 ATOM 465 HG23 VAL 353 −8.443 0.476−16.481 0.00 0.00 0.053 0.00 0.00 ATOM 466 N GLY 354 −9.791 0.424−20.934 0.00 0.00 −0.650 9.00 −17.40 ATOM 467 HN GLY 354 −10.300 −0.188−20.281 0.00 0.00 0.439 0.00 0.00 ATOM 468 CA GLY 354 −9.996 0.299−22.345 0.00 0.00 0.105 9.40 4.00 ATOM 469 HA1 GLY 354 −10.574 −0.600−22.559 0.00 0.00 0.053 0.00 0.00 ATOM 470 HA2 GLY 354 −9.036 0.232−22.856 0.00 0.00 0.053 0.00 0.00 ATOM 471 C GLY 354 −10.739 1.489−22.860 0.00 0.00 0.396 9.82 4.00 ATOM 472 O GLY 354 −10.519 1.927−23.987 0.00 0.00 −0.396 8.17 −17.40 ATOM 473 N LEU 355 −11.675 2.029−22.061 0.00 0.00 −0.650 9.00 −17.40 ATOM 474 HN LEU 355 −11.838 1.644−21.120 0.00 0.00 0.439 0.00 0.00 ATOM 475 CA LEU 355 −12.446 3.145−22.528 0.00 0.00 0.158 9.40 4.00 ATOM 476 HA LEU 355 −12.932 2.839−23.454 0.00 0.00 0.053 0.00 0.00 ATOM 477 C LEU 355 −11.496 4.279−22.755 0.00 0.00 0.396 9.82 4.00 ATOM 478 O LEU 355 −11.586 4.988−23.757 0.00 0.00 −0.396 8.17 −17.40 ATOM 479 CB LEU 355 −13.517 3.573−21.495 0.00 0.00 −0.106 12.77 4.00 ATOM 480 HB1 LEU 355 −12.993 3.968−20.625 0.00 0.00 0.053 0.00 0.00 ATOM 481 HB2 LEU 355 −14.099 2.687−21.240 0.00 0.00 0.053 0.00 0.00 ATOM 482 CG LEU 355 −14.536 4.659−21.926 0.00 0.00 −0.053 9.40 4.00 ATOM 483 HG LEU 355 −15.099 4.322−22.796 0.00 0.00 0.053 0.00 0.00 ATOM 484 CD1 LEU 355 −15.521 4.946−20.780 0.00 0.00 −0.159 16.15 4.00 ATOM 485 HD11 LEU 355 −16.232 5.710−21.094 0.00 0.00 0.053 0.00 0.00 ATOM 486 HD12 LEU 355 −16.059 4.033−20.525 0.00 0.00 0.053 0.00 0.00 ATOM 487 HD13 LEU 355 −14.971 5.299−19.907 0.00 0.00 0.053 0.00 0.00 ATOM 488 CD2 LEU 355 −13.883 5.954−22.434 0.00 0.00 −0.159 16.15 4.00 ATOM 489 HD21 LEU 355 −14.658 6.666−22.717 0.00 0.00 0.053 0.00 0.00 ATOM 490 HD22 LEU 355 −13.266 6.384−21.645 0.00 0.00 0.053 0.00 0.00 ATOM 491 HD23 LEU 355 −13.261 5.732−23.301 0.00 0.00 0.053 0.00 0.00 ATOM 492 N ALA 356 −10.560 4.468−21.809 0.00 0.00 −0.650 9.00 −17.40 ATOM 493 HN ALA 356 −10.533 3.806−21.021 0.00 0.00 0.439 0.00 0.00 ATOM 494 CA ALA 356 −9.595 5.532−21.824 0.00 0.00 0.158 9.40 4.00 ATOM 495 HA ALA 356 −10.076 6.499−21.973 0.00 0.00 0.053 0.00 0.00 ATOM 496 C ALA 356 −8.599 5.345−22.926 0.00 0.00 0.396 9.82 4.00 ATOM 497 O ALA 356 −8.168 6.333−23.519 0.00 0.00 −0.396 8.17 −17.40 ATOM 498 CB ALA 356 −8.797 5.627−20.511 0.00 0.00 −0.159 16.15 4.00 ATOM 499 HB1 ALA 356 −8.083 6.448−20.578 0.00 0.00 0.053 0.00 0.00 ATOM 500 HB2 ALA 356 −9.481 5.808−19.682 0.00 0.00 0.053 0.00 0.00 ATOM 501 HB3 ALA 356 −8.262 4.693−20.342 0.00 0.00 0.053 0.00 0.00 ATOM 502 N GLN 357 −8.210 4.078−23.202 0.00 0.00 −0.650 9.00 −17.40 ATOM 503 HN GLN 357 −8.669 3.319−22.679 0.00 0.00 0.439 0.00 0.00 ATOM 504 CA GLN 357 −7.205 3.702−24.168 0.00 0.00 0.158 9.40 4.00 ATOM 505 HA GLN 357 −6.204 3.819−23.752 0.00 0.00 0.053 0.00 0.00 ATOM 506 C GLN 357 −7.300 4.553−25.392 0.00 0.00 0.396 9.82 4.00 ATOM 507 O GLN 357 −8.265 4.470−26.149 0.00 0.00 −0.396 8.17 −17.40 ATOM 508 CB GLN 357 −7.377 2.248−24.644 0.00 0.00 −0.106 12.77 4.00 ATOM 509 HB1 GLN 357 −8.386 2.135−25.040 0.00 0.00 0.053 0.00 0.00 ATOM 510 HB2 GLN 357 −7.224 1.588−23.790 0.00 0.00 0.053 0.00 0.00 ATOM 511 CG GLN 357 −6.400 1.824−25.738 0.00 0.00 −0.106 12.77 4.00 ATOM 512 HG1 GLN 357 −6.112 2.711−26.302 0.00 0.00 0.053 0.00 0.00 ATOM 513 HG2 GLN 357 −6.902 1.104−26.385 0.00 0.00 0.053 0.00 0.00 ATOM 514 CD GLN 357 −5.188 1.194−25.076 0.00 0.00 0.396 9.82 4.00 ATOM 515 OE1 GLN 357 −4.308 0.685−25.766 0.00 0.00 −0.396 8.17 −17.40 ATOM 516 NE2 GLN 357 −5.142 1.209−23.718 0.00 0.00 −0.879 13.25 −17.40 ATOM 517 HE21 GLN 357 −5.904 1.648−23.182 0.00 0.00 0.439 0.00 0.00 ATOM 518 HE22 GLN 357 −4.345 0.781−23.225 0.00 0.00 0.439 0.00 0.00 ATOM 519 N PHE 358 −6.296 5.429−25.599 0.00 0.00 −0.650 9.00 −17.40 ATOM 520 HN PHE 358 −5.523 5.504−24.922 0.00 0.00 0.439 0.00 0.00 ATOM 521 CA PHE 358 −6.315 6.254−26.768 0.00 0.00 0.158 9.40 4.00 ATOM 522 HA PHE 358 −7.300 6.717−26.825 0.00 0.00 0.053 0.00 0.00 ATOM 523 C PHE 358 −6.058 5.368−27.946 0.00 0.00 0.396 9.82 4.00 ATOM 524 O PHE 358 −6.739 5.465−28.966 0.00 0.00 −0.396 8.17 −17.40 ATOM 525 CB PHE 358 −5.261 7.369−26.758 0.00 0.00 −0.106 12.77 4.00 ATOM 526 HB1 PHE 358 −4.302 6.883−26.937 0.00 0.00 0.053 0.00 0.00 ATOM 527 HB2 PHE 358 −5.317 7.832−25.773 0.00 0.00 0.053 0.00 0.00 ATOM 528 CG PHE 358 −5.637 8.307−27.851 0.00 0.00 0.000 7.26 0.60 ATOM 529 CD1 PHE 358 −6.539 9.317−27.607 0.00 0.00 −0.127 10.80 0.60 ATOM 530 HD1 PHE 358 −6.971 9.425−26.612 0.00 0.00 0.127 0.00 0.00 ATOM 531 CD2 PHE 358 −5.106 8.179−29.113 0.00 0.00 −0.127 10.80 0.60 ATOM 532 HD2 PHE 358 −4.395 7.380−29.322 0.00 0.00 0.127 0.00 0.00 ATOM 533 CE1 PHE 358 −6.902 10.192−28.603 0.00 0.00 −0.127 10.80 0.60 ATOM 534 HE1 PHE 358 −7.615 10.990−28.396 0.00 0.00 0.127 0.00 0.00 ATOM 535 CE2 PHE 358 −5.465 9.051−30.113 0.00 0.00 −0.127 10.80 0.60 ATOM 536 HE2 PHE 358 −5.035 8.943−31.109 0.00 0.00 0.127 0.00 0.00 ATOM 537 CZ PHE 358 −6.365 10.059−29.860 0.00 0.00 −0.127 10.80 0.60 ATOM 538 HZ PHE 358 −6.651 10.749−30.653 0.00 0.00 0.127 0.00 0.00 ATOM 539 N LYS 359 −5.053 4.470−27.841 0.00 0.00 −0.650 9.00 −17.40 ATOM 540 HN LYS 359 −4.455 4.435−27.003 0.00 0.00 0.439 0.00 0.00 ATOM 541 CA LYS 359 −4.848 3.570−28.935 0.00 0.00 0.158 9.40 4.00 ATOM 542 HA LYS 359 −5.794 3.349−29.428 0.00 0.00 0.053 0.00 0.00 ATOM 543 C LYS 359 −4.256 2.290−28.452 0.00 0.00 0.396 9.82 4.00 ATOM 544 O LYS 359 −3.419 2.254−27.550 0.00 0.00 −0.396 8.17 −17.40 ATOM 545 CB LYS 359 −3.966 4.089−30.076 0.00 0.00 −0.106 12.77 4.00 ATOM 546 HB1 LYS 359 −2.926 4.156−29.757 0.00 0.00 0.053 0.00 0.00 ATOM 547 HB2 LYS 359 −4.292 5.080−30.393 0.00 0.00 0.053 0.00 0.00 ATOM 548 CG LYS 359 −4.039 3.150−31.284 0.00 0.00 −0.106 12.77 4.00 ATOM 549 HG1 LYS 359 −3.745 2.129−31.041 0.00 0.00 0.053 0.00 0.00 ATOM 550 HG2 LYS 359 −3.390 3.465−32.101 0.00 0.00 0.053 0.00 0.00 ATOM 551 CD LYS 359 −5.449 3.056−31.875 0.00 0.00 −0.106 12.77 4.00 ATOM 552 HD1 LYS 359 −5.750 4.050−32.204 0.00 0.00 0.053 0.00 0.00 ATOM 553 HD2 LYS 359 −6.122 2.689−31.100 0.00 0.00 0.053 0.00 0.00 ATOM 554 CE LYS 359 −5.560 2.114−33.074 0.00 0.00 0.099 12.77 4.00 ATOM 555 HE1 LYS 359 −6.599 2.049−33.396 0.00 0.00 0.053 0.00 0.00 ATOM 556 HE2 LYS 359 −5.209 1.121−32.795 0.00 0.00 0.053 0.00 0.00 ATOM 557 NZ LYS 359 −4.736 2.626−34.189 0.00 0.00 −0.045 13.25 −39.20 ATOM 558 HZ1 LYS 359 −4.813 1.989−34.995 0.00 0.00 0.280 0.00 0.00 ATOM 559 HZ2 LYS 359 −5.068 3.563−34.460 0.00 0.00 0.280 0.00 0.00 ATOM 560 HZ3 LYS 359 −3.752 2.684−33.891 0.00 0.00 0.280 0.00 0.00 ATOM 561 N LYS 360 −4.702 1.199−29.098 0.00 0.00 −0.650 9.00 −17.40 ATOM 562 HN LYS 360 −5.381 1.350−29.857 0.00 0.00 0.439 0.00 0.00 ATOM 563 CA LYS 360 −4.319 −0.152−28.827 0.00 0.00 0.158 9.40 4.00 ATOM 564 HA LYS 360 −4.521 −0.363−27.777 0.00 0.00 0.053 0.00 0.00 ATOM 565 C LYS 360 −2.859 −0.297−29.120 0.00 0.00 0.396 9.82 4.00 ATOM 566 O LYS 360 −2.127 −0.953−28.381 0.00 0.00 −0.396 8.17 −17.40 ATOM 567 CB LYS 360 −5.079 −1.117−29.755 0.00 0.00 −0.106 12.77 4.00 ATOM 568 HB1 LYS 360 −4.827 −0.860−30.784 0.00 0.00 0.053 0.00 0.00 ATOM 569 HB2 LYS 360 −6.145 −0.988−29.570 0.00 0.00 0.053 0.00 0.00 ATOM 570 CG LYS 360 −4.770 −2.603−29.577 0.00 0.00 −0.106 12.77 4.00 ATOM 571 HG1 LYS 360 −4.865 −2.922−28.539 0.00 0.00 0.053 0.00 0.00 ATOM 572 HG2 LYS 360 −3.756 −2.853−29.888 0.00 0.00 0.053 0.00 0.00 ATOM 573 CD LYS 360 −5.711 −3.492−30.397 0.00 0.00 −0.106 12.77 4.00 ATOM 574 HD1 LYS 360 −5.759 −3.096−31.411 0.00 0.00 0.053 0.00 0.00 ATOM 575 HD2 LYS 360 −6.696 −3.471−29.930 0.00 0.00 0.053 0.00 0.00 ATOM 576 CE LYS 360 −5.271 −4.953−30.489 0.00 0.00 0.099 12.77 4.00 ATOM 577 HE1 LYS 360 −5.399 −5.441−29.523 0.00 0.00 0.053 0.00 0.00 ATOM 578 HE2 LYS 360 −4.222 −5.007−30.778 0.00 0.00 0.053 0.00 0.00 ATOM 579 NZ LYS 360 −6.088 −5.663−31.500 0.00 0.00 −0.045 13.25 −39.20 ATOM 580 HZ1 LYS 360 −5.786 −6.646−31.557 0.00 0.00 0.280 0.00 0.00 ATOM 581 HZ2 LYS 360 −7.081 −5.624−31.229 0.00 0.00 0.280 0.00 0.00 ATOM 582 HZ3 LYS 360 −5.966 −5.213−32.418 0.00 0.00 0.280 0.00 0.00 ATOM 583 N THR 361 −2.405 0.327−30.220 0.00 0.00 −0.650 9.00 −17.40 ATOM 584 HN THR 361 −3.053 0.916−30.763 0.00 0.00 0.439 0.00 0.00 ATOM 585 CA THR 361 −1.048 0.199−30.661 0.00 0.00 0.158 9.40 4.00 ATOM 586 HA THR 361 −0.790 −0.849−30.817 0.00 0.00 0.053 0.00 0.00 ATOM 587 C THR 361 −0.104 0.767−29.644 0.00 0.00 0.396 9.82 4.00 ATOM 588 O THR 361 0.890 0.132 −29.2920.00 0.00 −0.396 8.17 −17.40 ATOM 589 CB THR 361 −0.827 0.917 −31.9640.00 0.00 0.060 9.40 4.00 ATOM 590 HB THR 361 0.204 0.753 −32.278 0.000.00 0.053 0.00 0.00 ATOM 591 OG1 THR 361 −1.066 2.308 −31.805 0.00 0.00−0.537 11.04 −17.40 ATOM 592 HG1 THR 361 −0.173 2.819 −31.858 0.00 0.000.424 0.00 0.00 ATOM 593 CG2 THR 361 −1.805 0.346 −33.007 0.00 0.00−0.159 16.15 4.00 ATOM 594 HG21 THR 361 −1.659 0.855 −33.960 0.00 0.000.053 0.00 0.00 ATOM 595 HG22 THR 361 −1.620 −0.721 −33.134 0.00 0.000.053 0.00 0.00 ATOM 596 HG23 THR 361 −2.829 0.499 −32.667 0.00 0.000.053 0.00 0.00 ATOM 597 N LEU 362 −0.389 1.980 −29.138 0.00 0.00 −0.6509.00 −17.40 ATOM 598 HN LEU 362 −1.261 2.456 −29.410 0.00 0.00 0.4390.00 0.00 ATOM 599 CA LEU 362 0.515 2.615 −28.221 0.00 0.00 0.158 9.404.00 ATOM 600 HA LEU 362 1.527 2.638 −28.624 0.00 0.00 0.053 0.00 0.00ATOM 601 C LEU 362 0.556 1.881 −26.911 0.00 0.00 0.396 9.82 4.00 ATOM602 O LEU 362 1.633 1.683 −26.345 0.00 0.00 −0.396 8.17 −17.40 ATOM 603CB LEU 362 0.146 4.085 −27.946 0.00 0.00 −0.106 12.77 4.00 ATOM 604 HB1LEU 362 0.866 4.492 −27.236 0.00 0.00 0.053 0.00 0.00 ATOM 605 HB2 LEU362 −0.861 4.114 −27.530 0.00 0.00 0.053 0.00 0.00 ATOM 606 CG LEU 3620.162 4.984 −29.197 0.00 0.00 −0.053 9.40 4.00 ATOM 607 HG LEU 362 1.1184.928 −29.718 0.00 0.00 0.053 0.00 0.00 ATOM 608 CD1 LEU 362 −0.9294.576 −30.198 0.00 0.00 −0.159 16.15 4.00 ATOM 609 HD11 LEU 362 −0.8885.231 −31.068 0.00 0.00 0.053 0.00 0.00 ATOM 610 HD12 LEU 362 −0.7673.545 −30.513 0.00 0.00 0.053 0.00 0.00 ATOM 611 HD13 LEU 362 −1.9074.661 −29.725 0.00 0.00 0.053 0.00 0.00 ATOM 612 CD2 LEU 362 0.070 6.467−28.812 0.00 0.00 −0.159 16.15 4.00 ATOM 613 HD21 LEU 362 0.083 7.079−29.714 0.00 0.00 0.053 0.00 0.00 ATOM 614 HD22 LEU 362 −0.857 6.645−28.267 0.00 0.00 0.053 0.00 0.00 ATOM 615 HD23 LEU 362 0.918 6.732−28.181 0.00 0.00 0.053 0.00 0.00 ATOM 616 N GLY 363 −0.607 1.442−26.382 0.00 0.00 −0.650 9.00 −17.40 ATOM 617 HN GLY 363 −1.503 1.564−26.876 0.00 0.00 0.439 0.00 0.00 ATOM 618 CA GLY 363 −0.539 0.797−25.100 0.00 0.00 0.105 9.40 4.00 ATOM 619 HA1 GLY 363 −1.015 1.407−24.332 0.00 0.00 0.053 0.00 0.00 ATOM 620 HA2 GLY 363 0.496 0.629−24.803 0.00 0.00 0.053 0.00 0.00 ATOM 621 C GLY 363 −1.232 −0.530−25.132 0.00 0.00 0.396 9.82 4.00 ATOM 622 O GLY 363 −2.401 −0.648−24.770 0.00 0.00 −0.396 8.17 −17.40 ATOM 623 N PRO 364 −0.520 −1.555−25.510 0.00 0.00 −0.422 9.00 −17.40 ATOM 624 CA PRO 364 −1.149 −2.844−25.515 0.00 0.00 0.158 9.40 4.00 ATOM 625 HA PRO 364 −2.138 −2.766−25.966 0.00 0.00 0.053 0.00 0.00 ATOM 626 CD PRO 364 0.461 −1.427−26.575 0.00 0.00 0.105 12.77 4.00 ATOM 627 HD1 PRO 364 1.422 −1.326−26.072 0.00 0.00 0.053 0.00 0.00 ATOM 628 HD2 PRO 364 0.170 −0.535−27.130 0.00 0.00 0.053 0.00 0.00 ATOM 629 C PRO 364 −1.281 −3.341−24.114 0.00 0.00 0.396 9.82 4.00 ATOM 630 O PRO 364 −0.393 −3.080−23.302 0.00 0.00 −0.396 8.17 −17.40 ATOM 631 CB PRO 364 −0.324 −3.727−26.441 0.00 0.00 −0.106 12.77 4.00 ATOM 632 HB1 PRO 364 −0.959 −4.434−26.975 0.00 0.00 0.053 0.00 0.00 ATOM 633 HB2 PRO 364 0.415 −4.299−25.880 0.00 0.00 0.053 0.00 0.00 ATOM 634 CG PRO 364 0.340 −2.720−27.398 0.00 0.00 −0.106 12.77 4.00 ATOM 635 HG1 PRO 364 −0.350 −2.646−28.239 0.00 0.00 0.053 0.00 0.00 ATOM 636 HG2 PRO 364 1.298 −3.174−27.651 0.00 0.00 0.053 0.00 0.00 ATOM 637 N SER 365 −2.370 −4.067−23.804 0.00 0.00 −0.650 9.00 −17.40 ATOM 638 HN SER 365 −3.067 −4.308−24.523 0.00 0.00 0.439 0.00 0.00 ATOM 639 CA SER 365 −2.536 −4.496−22.449 0.00 0.00 0.158 9.40 4.00 ATOM 640 HA SER 365 −1.844 −3.950−21.808 0.00 0.00 0.053 0.00 0.00 ATOM 641 C SER 365 −2.255 −5.961−22.352 0.00 0.00 0.396 9.82 4.00 ATOM 642 O SER 365 −2.814 −6.776−23.089 0.00 0.00 −0.396 8.17 −17.40 ATOM 643 CB SER 365 −3.953 −4.270−21.895 0.00 0.00 0.007 12.77 4.00 ATOM 644 HB1 SER 365 −4.676 −4.821−22.496 0.00 0.00 0.053 0.00 0.00 ATOM 645 HB2 SER 365 −4.197 −3.208−21.927 0.00 0.00 0.053 0.00 0.00 ATOM 646 OG SER 365 −4.022 −4.724−20.550 0.00 0.00 −0.537 11.04 −17.40 ATOM 647 HG SER 365 −4.349 −3.957−19.945 0.00 0.00 0.424 0.00 0.00 ATOM 648 N TRP 366 −1.345 −6.345−21.437 0.00 0.00 −0.650 9.00 −17.40 ATOM 649 HN TRP 366 −0.811 −5.664−20.879 0.00 0.00 0.439 0.00 0.00 ATOM 650 CA TRP 366 −1.166 −7.751−21.288 0.00 0.00 0.158 9.40 4.00 ATOM 651 HA TRP 366 −1.747 −8.300−22.029 0.00 0.00 0.053 0.00 0.00 ATOM 652 C TRP 366 −1.648 −8.013−19.900 0.00 0.00 0.396 9.82 4.00 ATOM 653 O TRP 366 −1.330 −7.281−18.961 0.00 0.00 −0.396 8.17 −17.40 ATOM 654 CB TRP 366 0.281 −8.257−21.369 0.00 0.00 −0.106 12.77 4.00 ATOM 655 HB1 TRP 366 0.919 −7.621−21.982 0.00 0.00 0.053 0.00 0.00 ATOM 656 HB2 TRP 366 0.358 −9.256−21.798 0.00 0.00 0.053 0.00 0.00 ATOM 657 CG TRP 366 0.948 −8.335−20.028 0.00 0.00 0.000 7.26 0.60 ATOM 658 CD1 TRP 366 1.466 −7.357−19.241 0.00 0.00 −0.177 10.80 0.60 ATOM 659 HD1 TRP 366 1.461 −6.293−19.480 0.00 0.00 0.127 0.00 0.00 ATOM 660 CD2 TRP 366 1.154 −9.572−19.337 0.00 0.00 0.000 6.80 0.60 ATOM 661 NE1 TRP 366 1.998 −7.907−18.099 0.00 0.00 −0.292 9.00 −17.40 ATOM 662 HE1 TRP 366 2.459 −7.389−17.338 0.00 0.00 0.393 0.00 0.00 ATOM 663 CE2 TRP 366 1.809 −9.270−18.148 0.00 0.00 −0.050 6.80 0.60 ATOM 664 CE3 TRP 366 0.825 −10.856−19.666 0.00 0.00 −0.127 10.80 0.60 ATOM 665 HE3 TRP 366 0.310 −11.092−20.597 0.00 0.00 0.127 0.00 0.00 ATOM 666 CZ2 TRP 366 2.148 −10.253−17.270 0.00 0.00 −0.127 10.80 0.60 ATOM 667 HZ2 TRP 366 2.661 −10.020−16.337 0.00 0.00 0.127 0.00 0.00 ATOM 668 CZ3 TRP 366 1.174 −11.839−18.767 0.00 0.00 −0.127 10.80 0.60 ATOM 669 HZ3 TRP 366 0.927 −12.876−18.993 0.00 0.00 0.127 0.00 0.00 ATOM 670 CH2 TRP 366 1.824 −11.548−17.594 0.00 0.00 −0.127 10.80 0.60 ATOM 671 HH2 TRP 366 2.087 −12.355−16.910 0.00 0.00 0.127 0.00 0.00 ATOM 672 N VAL 367 −2.473 −9.053−19.722 0.00 0.00 −0.650 9.00 −17.40 ATOM 673 HN VAL 367 −2.740 −9.677−20.496 0.00 0.00 0.439 0.00 0.00 ATOM 674 CA VAL 367 −2.958 −9.243−18.397 0.00 0.00 0.158 9.40 4.00 ATOM 675 HA VAL 367 −2.673 −8.365−17.818 0.00 0.00 0.053 0.00 0.00 ATOM 676 C VAL 367 −2.317 −10.487−17.861 0.00 0.00 0.396 9.82 4.00 ATOM 677 O VAL 367 −2.369 −11.557−18.468 0.00 0.00 −0.396 8.17 −17.40 ATOM 678 CB VAL 367 −4.462 −9.327−18.328 0.00 0.00 −0.053 9.40 4.00 ATOM 679 HB VAL 367 −4.918 −8.573−18.970 0.00 0.00 0.053 0.00 0.00 ATOM 680 CG1 VAL 367 −4.947 −10.709−18.787 0.00 0.00 −0.159 16.15 4.00 ATOM 681 HG11 VAL 367 −6.035 −10.750−18.730 0.00 0.00 0.053 0.00 0.00 ATOM 682 HG12 VAL 367 −4.631 −10.883−19.816 0.00 0.00 0.053 0.00 0.00 ATOM 683 HG13 VAL 367 −4.521 −11.477−18.142 0.00 0.00 0.053 0.00 0.00 ATOM 684 CG2 VAL 367 −4.904 −8.914−16.921 0.00 0.00 −0.159 16.15 4.00 ATOM 685 HG21 VAL 367 −5.990 −8.968−16.850 0.00 0.00 0.053 0.00 0.00 ATOM 686 HG22 VAL 367 −4.459 −9.586−16.188 0.00 0.00 0.053 0.00 0.00 ATOM 687 HG23 VAL 367 −4.578 −7.893−16.722 0.00 0.00 0.053 0.00 0.00 ATOM 688 N HIS 368 −1.642 −10.345−16.705 0.00 0.00 −0.650 9.00 −17.40 ATOM 689 HN HIS 368 −1.581 −9.409−16.278 0.00 0.00 0.439 0.00 0.00 ATOM 690 CA HIS 368 −1.006 −11.446−16.046 0.00 0.00 0.158 9.40 4.00 ATOM 691 HA HIS 368 −0.772 −12.161−16.834 0.00 0.00 0.053 0.00 0.00 ATOM 692 C HIS 368 −2.004 −11.956−15.074 0.00 0.00 0.396 9.82 4.00 ATOM 693 O HIS 368 −2.461 −11.217−14.205 0.00 0.00 −0.396 8.17 −17.40 ATOM 694 CB HIS 368 0.203 −11.031−15.192 0.00 0.00 −0.106 12.77 4.00 ATOM 695 HB1 HIS 368 0.274 −9.954−15.041 0.00 0.00 0.053 0.00 0.00 ATOM 696 HB2 HIS 368 1.158 −11.326−15.626 0.00 0.00 0.053 0.00 0.00 ATOM 697 CG HIS 368 0.189 −11.628−13.813 0.00 0.00 0.241 7.26 0.60 ATOM 698 ND1 HIS 368 −0.014 −12.962−13.539 0.00 0.00 −0.481 9.25 −17.40 ATOM 699 CD2 HIS 368 0.364 −11.024−12.604 0.00 0.00 −0.177 10.80 0.60 ATOM 700 HD2 HIS 368 0.548 −9.959−12.463 0.00 0.00 0.127 0.00 0.00 ATOM 701 CE1 HIS 368 0.049 −13.099−12.190 0.00 0.00 0.064 10.80 0.60 ATOM 702 HE1 HIS 368 −0.074 −14.049−11.670 0.00 0.00 0.127 0.00 0.00 ATOM 703 NE2 HIS 368 0.276 −11.950−11.580 0.00 0.00 −0.292 9.25 −17.40 ATOM 704 HE2 HIS 368 0.367 −11.781−10.568 0.00 0.00 0.393 0.00 0.00 ATOM 705 N TYR 369 −2.379 −13.240−15.183 0.00 0.00 −0.650 9.00 −17.40 ATOM 706 HN TYR 369 −1.970 −13.866−15.891 0.00 0.00 0.439 0.00 0.00 ATOM 707 CA TYR 369 −3.376 −13.694−14.265 0.00 0.00 0.158 9.40 4.00 ATOM 708 HA TYR 369 −3.646 −12.873−13.600 0.00 0.00 0.053 0.00 0.00 ATOM 709 C TYR 369 −2.824 −14.831−13.472 0.00 0.00 0.396 9.82 4.00 ATOM 710 O TYR 369 −2.335 −15.816−14.024 0.00 0.00 −0.396 8.17 −17.40 ATOM 711 CB TYR 369 −4.662 −14.140−14.988 0.00 0.00 −0.106 12.77 4.00 ATOM 712 HB1 TYR 369 −4.449 −14.978−15.652 0.00 0.00 0.053 0.00 0.00 ATOM 713 HB2 TYR 369 −5.066 −13.318−15.579 0.00 0.00 0.053 0.00 0.00 ATOM 714 CG TYR 369 −5.689 −14.565−13.996 0.00 0.00 0.000 7.26 0.60 ATOM 715 CD1 TYR 369 −6.254 −13.646−13.142 0.00 0.00 −0.127 10.80 0.60 ATOM 716 HD1 TYR 369 −5.938 −12.604−13.186 0.00 0.00 0.127 0.00 0.00 ATOM 717 CD2 TYR 369 −6.118 −15.871−13.950 0.00 0.00 −0.127 10.80 0.60 ATOM 718 HD2 TYR 369 −5.694 −16.604−14.637 0.00 0.00 0.127 0.00 0.00 ATOM 719 CE1 TYR 369 −7.213 −14.029−12.234 0.00 0.00 −0.127 10.80 0.60 ATOM 720 HE1 TYR 369 −7.646 −13.295−11.555 0.00 0.00 0.127 0.00 0.00 ATOM 721 CE2 TYR 369 −7.077 −16.259−13.045 0.00 0.00 −0.127 10.80 0.60 ATOM 722 HE2 TYR 369 −7.404 −17.298−13.010 0.00 0.00 0.127 0.00 0.00 ATOM 723 CZ TYR 369 −7.624 −15.339−12.184 0.00 0.00 0.027 7.26 0.60 ATOM 724 OH TYR 369 −8.609 −15.742−11.259 0.00 0.00 −0.451 10.94 −17.40 ATOM 725 HH TYR 369 −9.127 −14.916−10.926 0.00 0.00 0.424 0.00 0.00 ATOM 726 N GLN 370 −2.875 −14.699−12.131 0.00 0.00 −0.650 9.00 −17.40 ATOM 727 HN GLN 370 −3.249 −13.830−11.724 0.00 0.00 0.439 0.00 0.00 ATOM 728 CA GLN 370 −2.420 −15.741−11.259 0.00 0.00 0.158 9.40 4.00 ATOM 729 HA GLN 370 −1.593 −16.212−11.790 0.00 0.00 0.053 0.00 0.00 ATOM 730 C GLN 370 −3.599 −16.636−11.079 0.00 0.00 0.396 9.82 4.00 ATOM 731 O GLN 370 −4.641 −16.421−11.695 0.00 0.00 −0.396 8.17 −17.40 ATOM 732 CB GLN 370 −2.016 −15.244−9.856 0.00 0.00 −0.106 12.77 4.00 ATOM 733 HB1 GLN 370 −2.917 −14.924−9.332 0.00 0.00 0.053 0.00 0.00 ATOM 734 HB2 GLN 370 −1.325 −14.409−9.973 0.00 0.00 0.053 0.00 0.00 ATOM 735 CG GLN 370 −1.325 −16.308−8.995 0.00 0.00 −0.106 12.77 4.00 ATOM 736 HG1 GLN 370 −0.299 −16.428−9.344 0.00 0.00 0.053 0.00 0.00 ATOM 737 HG2 GLN 370 −1.870 −17.247−9.096 0.00 0.00 0.053 0.00 0.00 ATOM 738 CD GLN 370 −1.337 −15.845−7.545 0.00 0.00 0.396 9.82 4.00 ATOM 739 OE1 GLN 370 −1.929 −14.819−7.212 0.00 0.00 −0.396 8.17 −17.40 ATOM 740 NE2 GLN 370 −0.670 −16.627−6.654 0.00 0.00 −0.879 13.25 −17.40 ATOM 741 HE21 GLN 370 −0.188−17.478 −6.976 0.00 0.00 0.439 0.00 0.00 ATOM 742 HE22 GLN 370 −0.647−16.368 −5.657 0.00 0.00 0.439 0.00 0.00 ATOM 743 N CYS 371 −3.472−17.658 −10.208 0.00 0.00 −0.650 9.00 −17.40 ATOM 744 HN CYS 371 −2.582−17.767 −9.700 0.00 0.00 0.439 0.00 0.00 ATOM 745 CA CYS 371 −4.525−18.599 −9.960 0.00 0.00 0.158 9.40 4.00 ATOM 746 HA CYS 371 −4.140−19.450 −9.398 0.00 0.00 0.053 0.00 0.00 ATOM 747 C CYS 371 −5.091−19.089 −11.258 0.00 0.00 0.396 9.82 4.00 ATOM 748 O CYS 371 −4.542−18.870 −12.335 0.00 0.00 −0.396 8.17 −17.40 ATOM 749 CB CYS 371 −5.667−18.012 −9.115 0.00 0.00 −0.041 12.77 4.00 ATOM 750 HB1 CYS 371 −6.480−18.726 −8.984 0.00 0.00 0.053 0.00 0.00 ATOM 751 HB2 CYS 371 −6.093−17.121 −9.577 0.00 0.00 0.053 0.00 0.00 ATOM 752 SG CYS 371 −5.099−17.536 −7.456 0.00 0.00 −0.255 19.93 −6.40 ATOM 753 HG CYS 371 −4.628−16.282 −7.487 0.00 0.00 0.190 0.00 0.00 ATOM 754 N MET 372 −6.186−19.859 −11.188 0.00 0.00 −0.650 9.00 −17.40 ATOM 755 HN MET 372 −6.624−20.085 −10.284 0.00 0.00 0.439 0.00 0.00 ATOM 756 CA MET 372 −6.723−20.355 −12.418 0.00 0.00 0.158 9.40 4.00 ATOM 757 HA MET 372 −6.234−19.834 −13.241 0.00 0.00 0.053 0.00 0.00 ATOM 758 C MET 372 −8.193−20.091 −12.430 0.00 0.00 0.396 9.82 4.00 ATOM 759 O MET 372 −8.972−20.827 −11.827 0.00 0.00 −0.396 8.17 −17.40 ATOM 760 CB MET 372 −6.523−21.869 −12.596 0.00 0.00 −0.106 12.77 4.00 ATOM 761 HB1 MET 372 −7.001−22.468 −11.821 0.00 0.00 0.053 0.00 0.00 ATOM 762 HB2 MET 372 −5.477−22.177 −12.584 0.00 0.00 0.053 0.00 0.00 ATOM 763 CG MET 372 −7.079−22.411 −13.913 0.00 0.00 −0.041 12.77 4.00 ATOM 764 HG1 MET 372 −6.602−21.874 −14.732 0.00 0.00 0.053 0.00 0.00 ATOM 765 HG2 MET 372 −8.157−22.247 −13.922 0.00 0.00 0.053 0.00 0.00 ATOM 766 SD MET 372 −6.790−24.186 −14.177 0.00 0.00 −0.130 16.39 −6.40 ATOM 767 CE MET 372 −7.914−24.727 −12.857 0.00 0.00 −0.094 16.15 4.00 ATOM 768 HE1 MET 372 −7.920−25.816 −12.808 0.00 0.00 0.053 0.00 0.00 ATOM 769 HE2 MET 372 −7.576−24.322 −11.903 0.00 0.00 0.053 0.00 0.00 ATOM 770 HE3 MET 372 −8.922−24.368 −13.067 0.00 0.00 0.053 0.00 0.00 ATOM 771 N LEU 373 −8.604−19.008 −13.116 0.00 0.00 −0.650 9.00 −17.40 ATOM 772 HN LEU 373 −7.906−18.394 −13.559 0.00 0.00 0.439 0.00 0.00 ATOM 773 CA LEU 373 −9.998−18.696 −13.240 0.00 0.00 0.158 9.40 4.00 ATOM 774 HA LEU 373 −10.532−19.636 −13.103 0.00 0.00 0.053 0.00 0.00 ATOM 775 C LEU 373 −10.176−18.128 −14.612 0.00 0.00 0.396 9.82 4.00 ATOM 776 O LEU 373 −9.200−17.914 −15.328 0.00 0.00 −0.396 8.17 −17.40 ATOM 777 CB LEU 373 −10.504−17.643 −12.238 0.00 0.00 −0.106 12.77 4.00 ATOM 778 HB1 LEU 373 −11.535−17.396 −12.492 0.00 0.00 0.053 0.00 0.00 ATOM 779 HB2 LEU 373 −9.868−16.762 −12.317 0.00 0.00 0.053 0.00 0.00 ATOM 780 CG LEU 373 −10.482−18.108 −10.767 0.00 0.00 −0.053 9.40 4.00 ATOM 781 HG LEU 373 −11.000−19.058 −10.634 0.00 0.00 0.053 0.00 0.00 ATOM 782 CD1 LEU 373 −9.048−18.302 −10.250 0.00 0.00 −0.159 16.15 4.00 ATOM 783 HD11 LEU 373 −9.077−18.630 −9.211 0.00 0.00 0.053 0.00 0.00 ATOM 784 HD12 LEU 373 −8.542−19.055 −10.854 0.00 0.00 0.053 0.00 0.00 ATOM 785 HD13 LEU 373 −8.506−17.359 −10.318 0.00 0.00 0.053 0.00 0.00 ATOM 786 CD2 LEU 373 −11.314−17.172 −9.875 0.00 0.00 −0.159 16.15 4.00 ATOM 787 HD21 LEU 373 −11.279−17.526 −8.845 0.00 0.00 0.053 0.00 0.00 ATOM 788 HD22 LEU 373 −10.906−16.163 −9.926 0.00 0.00 0.053 0.00 0.00 ATOM 789 HD23 LEU 373 −12.348−17.163 −10.221 0.00 0.00 0.053 0.00 0.00 ATOM 790 N ARG 374 −11.438−17.890 −15.032 0.00 0.00 −0.650 9.00 −17.40 ATOM 791 HN ARG 374 −12.238−18.103 −14.420 0.00 0.00 0.439 0.00 0.00 ATOM 792 CA ARG 374 −11.653−17.337 −16.339 0.00 0.00 0.158 9.40 4.00 ATOM 793 HA ARG 374 −10.681−17.105 −16.775 0.00 0.00 0.053 0.00 0.00 ATOM 794 C ARG 374 −12.477−16.095 −16.192 0.00 0.00 0.396 9.82 4.00 ATOM 795 O ARG 374 −13.170−15.925 −15.190 0.00 0.00 −0.396 8.17 −17.40 ATOM 796 CB ARG 374 −12.414−18.272 −17.295 0.00 0.00 −0.106 12.77 4.00 ATOM 797 HB1 ARG 374 −11.917−19.228 −17.460 0.00 0.00 0.053 0.00 0.00 ATOM 798 HB2 ARG 374 −12.559−17.855 −18.292 0.00 0.00 0.053 0.00 0.00 ATOM 799 CG ARG 374 −13.819−18.635 −16.810 0.00 0.00 −0.106 12.77 4.00 ATOM 800 HG1 ARG 374 −14.458−17.769 −16.637 0.00 0.00 0.053 0.00 0.00 ATOM 801 HG2 ARG 374 −13.827−19.186 −15.869 0.00 0.00 0.053 0.00 0.00 ATOM 802 CD ARG 374 −14.598−19.514 −17.792 0.00 0.00 0.374 12.77 4.00 ATOM 803 HD1 ARG 374 −14.546−19.041 −18.773 0.00 0.00 0.053 0.00 0.00 ATOM 804 HD2 ARG 374 −15.627−19.575 −17.438 0.00 0.00 0.053 0.00 0.00 ATOM 805 NE ARG 374 −13.954−20.857 −17.807 0.00 0.00 −0.819 9.00 −24.67 ATOM 806 HE ARG 374 −13.053−21.003 −17.329 0.00 0.00 0.407 0.00 0.00 ATOM 807 CZ ARG 374 −14.559−21.894 −18.455 0.00 0.00 0.796 6.95 4.00 ATOM 808 NH1 ARG 374 −15.748−21.699 −19.096 0.00 0.00 −0.746 9.00 −24.67 ATOM 809 HH11 ARG 374−16.204 −22.483 −19.585 0.00 0.00 0.407 0.00 0.00 ATOM 810 HH12 ARG 374−16.189 −20.768 −19.091 0.00 0.00 0.407 0.00 0.00 ATOM 811 NH2 ARG 374−13.976 −23.129 −18.462 0.00 0.00 −0.746 9.00 −24.67 ATOM 812 HH21 ARG374 −14.433 −23.912 −18.951 0.00 0.00 0.407 0.00 0.00 ATOM 813 HH22 ARG374 −13.079 −23.278 −17.978 0.00 0.00 0.407 0.00 0.00 ATOM 814 N VAL 375−12.403 −15.187 −17.194 0.00 0.00 −0.650 9.00 −17.40 ATOM 815 HN VAL 375−11.787 −15.376 −17.997 0.00 0.00 0.439 0.00 0.00 ATOM 816 CA VAL 375−13.162 −13.965 −17.167 0.00 0.00 0.158 9.40 4.00 ATOM 817 HA VAL 375−14.215 −14.195 −17.333 0.00 0.00 0.053 0.00 0.00 ATOM 818 C VAL 375−12.662 −13.050 −18.253 0.00 0.00 0.396 9.82 4.00 ATOM 819 O VAL 375−13.367 −12.786 −19.225 0.00 0.00 −0.396 8.17 −17.40 ATOM 820 CB VAL 375−13.105 −13.263 −15.831 0.00 0.00 −0.053 9.40 4.00 ATOM 821 HB VAL 375−13.643 −13.836 −15.076 0.00 0.00 0.053 0.00 0.00 ATOM 822 CG1 VAL 375−11.645 −13.100 −15.370 0.00 0.00 −0.159 16.15 4.00 ATOM 823 HG11 VAL375 −11.622 −12.592 −14.406 0.00 0.00 0.053 0.00 0.00 ATOM 824 HG12 VAL375 −11.182 −14.082 −15.274 0.00 0.00 0.053 0.00 0.00 ATOM 825 HG13 VAL375 −11.096 −12.510 −16.104 0.00 0.00 0.053 0.00 0.00 ATOM 826 CG2 VAL375 −13.878 −11.941 −15.952 0.00 0.00 −0.159 16.15 4.00 ATOM 827 HG21VAL 375 −13.851 −11.415 −14.998 0.00 0.00 0.053 0.00 0.00 ATOM 828 HG22VAL 375 −13.419 −11.320 −16.722 0.00 0.00 0.053 0.00 0.00 ATOM 829 HG23VAL 375 −14.913 −12.148 −16.223 0.00 0.00 0.053 0.00 0.00 ATOM 830 N LEU376 −11.418 −12.556 −18.118 0.00 0.00 −0.650 9.00 −17.40 ATOM 831 HN LEU376 −10.876 −12.842 −17.290 0.00 0.00 0.439 0.00 0.00 ATOM 832 CA LEU376 −10.794 −11.657 −19.049 0.00 0.00 0.158 9.40 4.00 ATOM 833 HA LEU376 −11.480 −10.817 −19.159 0.00 0.00 0.053 0.00 0.00 ATOM 834 C LEU 376−10.621 −12.434 −20.316 0.00 0.00 0.396 9.82 4.00 ATOM 835 O LEU 376−10.578 −11.885 −21.416 0.00 0.00 −0.396 8.17 −17.40 ATOM 836 CB LEU 376−9.439 −11.136 −18.520 0.00 0.00 −0.106 12.77 4.00 ATOM 837 HB1 LEU 376−8.727 −11.960 −18.561 0.00 0.00 0.053 0.00 0.00 ATOM 838 HB2 LEU 376−9.590 −10.798 −17.495 0.00 0.00 0.053 0.00 0.00 ATOM 839 CG LEU 376−8.806 −9.956 −19.294 0.00 0.00 −0.053 9.40 4.00 ATOM 840 HG LEU 376−9.524 −9.144 −19.410 0.00 0.00 0.053 0.00 0.00 ATOM 841 CD1 LEU 376−7.581 −9.414 −18.544 0.00 0.00 −0.159 16.15 4.00 ATOM 842 HD11 LEU 376−7.149 −8.584 −19.104 0.00 0.00 0.053 0.00 0.00 ATOM 843 HD12 LEU 376−7.884 −9.067 −17.556 0.00 0.00 0.053 0.00 0.00 ATOM 844 HD13 LEU 376−6.839 −10.206 −18.439 0.00 0.00 0.053 0.00 0.00 ATOM 845 CD2 LEU 376−8.448 −10.313 −20.743 0.00 0.00 −0.159 16.15 4.00 ATOM 846 HD21 LEU 376−8.008 −9.445 −21.234 0.00 0.00 0.053 0.00 0.00 ATOM 847 HD22 LEU 376−7.732 −11.135 −20.749 0.00 0.00 0.053 0.00 0.00 ATOM 848 HD23 LEU 376−9.349 −10.613 −21.277 0.00 0.00 0.053 0.00 0.00 ATOM 849 N ASP 377−10.588 −13.769 −20.171 0.00 0.00 −0.650 9.00 −17.40 ATOM 850 HN ASP 377−10.739 −14.152 −19.227 0.00 0.00 0.439 0.00 0.00 ATOM 851 CA ASP 377−10.358 −14.698 −21.236 0.00 0.00 0.158 9.40 4.00 ATOM 852 HA ASP 377−9.338 −14.566 −21.597 0.00 0.00 0.053 0.00 0.00 ATOM 853 C ASP 377−11.336 −14.419 −22.329 0.00 0.00 0.396 9.82 4.00 ATOM 854 O ASP 377−11.073 −14.753 −23.483 0.00 0.00 −0.396 8.17 −17.40 ATOM 855 CB ASP 377−10.556 −16.160 −20.794 0.00 0.00 −0.336 12.77 4.00 ATOM 856 HB1 ASP 377−11.621 −16.344 −20.653 0.00 0.00 0.053 0.00 0.00 ATOM 857 HB2 ASP 377−10.021 −16.321 −19.858 0.00 0.00 0.053 0.00 0.00 ATOM 858 CG ASP 377−10.005 −17.081 −21.876 0.00 0.00 0.297 9.82 4.00 ATOM 859 OD1 ASP 377−9.405 −16.560 −22.854 0.00 0.00 −0.534 8.17 −18.95 ATOM 860 OD2 ASP 377−10.174 −18.320 −21.735 0.00 0.00 −0.534 8.17 −18.95 ATOM 861 N SER 378−12.490 −13.808 −21.990 0.00 0.00 −0.650 9.00 −17.40 ATOM 862 HN SER 378−12.653 −13.542 −21.008 0.00 0.00 0.439 0.00 0.00 ATOM 863 CA SER 378−13.494 −13.523 −22.976 0.00 0.00 0.158 9.40 4.00 ATOM 864 HA SER 378−13.891 −14.475 −23.329 0.00 0.00 0.053 0.00 0.00 ATOM 865 C SER 378−12.838 −12.766 −24.086 0.00 0.00 0.396 9.82 4.00 ATOM 866 O SER 378−13.025 −13.098 −25.256 0.00 0.00 −0.396 8.17 −17.40 ATOM 867 CB SER 378−14.634 −12.647 −22.428 0.00 0.00 0.007 12.77 4.00 ATOM 868 HB1 SER 378−14.238 −11.694 −22.078 0.00 0.00 0.053 0.00 0.00 ATOM 869 HB2 SER 378−15.126 −13.151 −21.596 0.00 0.00 0.053 0.00 0.00 ATOM 870 OG SER 378−15.591 −12.400 −23.447 0.00 0.00 −0.537 11.04 −17.40 ATOM 871 HG SER378 −15.654 −11.387 −23.621 0.00 0.00 0.424 0.00 0.00 ATOM 872 N PHE 379−12.032 −11.739 −23.760 0.00 0.00 −0.650 9.00 −17.40 ATOM 873 HN PHE 379−11.924 −11.433 −22.782 0.00 0.00 0.439 0.00 0.00 ATOM 874 CA PHE 379−11.331 −11.088 −24.825 0.00 0.00 0.158 9.40 4.00 ATOM 875 HA PHE 379−11.072 −11.857 −25.553 0.00 0.00 0.053 0.00 0.00 ATOM 876 C PHE 379−10.117 −10.458 −24.228 0.00 0.00 0.396 9.82 4.00 ATOM 877 O PHE 379−10.180 −9.902 −23.133 0.00 0.00 −0.396 8.17 −17.40 ATOM 878 CB PHE 379−12.134 −9.973 −25.521 0.00 0.00 −0.106 12.77 4.00 ATOM 879 HB1 PHE 379−13.111 −10.381 −25.779 0.00 0.00 0.053 0.00 0.00 ATOM 880 HB2 PHE 379−11.582 −9.676 −26.413 0.00 0.00 0.053 0.00 0.00 ATOM 881 CG PHE 379−12.258 −8.842 −24.563 0.00 0.00 0.000 7.26 0.60 ATOM 882 CD1 PHE 379−13.220 −8.841 −23.580 0.00 0.00 −0.127 10.80 0.60 ATOM 883 HD1 PHE 379−13.910 −9.680 −23.495 0.00 0.00 0.127 0.00 0.00 ATOM 884 CD2 PHE 379−11.393 −7.776 −24.656 0.00 0.00 −0.127 10.80 0.60 ATOM 885 HD2 PHE 379−10.627 −7.771 −25.432 0.00 0.00 0.127 0.00 0.00 ATOM 886 CE1 PHE 379−13.314 −7.785 −22.704 0.00 0.00 −0.127 10.80 0.60 ATOM 887 HE1 PHE 379−14.079 −7.788 −21.928 0.00 0.00 0.127 0.00 0.00 ATOM 888 CE2 PHE 379−11.481 −6.719 −23.785 0.00 0.00 −0.127 10.80 0.60 ATOM 889 HE2 PHE 379−10.791 −5.880 −23.869 0.00 0.00 0.127 0.00 0.00 ATOM 890 CZ PHE 379−12.444 −6.726 −22.807 0.00 0.00 −0.127 10.80 0.60 ATOM 891 HZ PHE 379−12.519 −5.890 −22.111 0.00 0.00 0.127 0.00 0.00 ATOM 892 N GLY 380−8.962 −10.556 −24.920 0.00 0.00 −0.650 9.00 −17.40 ATOM 893 HN GLY 380−8.915 −11.094 −25.797 0.00 0.00 0.439 0.00 0.00 ATOM 894 CA GLY 380−7.802 −9.890 −24.400 0.00 0.00 0.105 9.40 4.00 ATOM 895 HA1 GLY 380−7.968 −9.571 −23.371 0.00 0.00 0.053 0.00 0.00 ATOM 896 HA2 GLY 380−7.563 −9.008 −24.994 0.00 0.00 0.053 0.00 0.00 ATOM 897 C GLY 380−6.609 −10.803 −24.419 0.00 0.00 0.396 9.82 4.00 ATOM 898 O GLY 380−6.712 −11.959 −24.827 0.00 0.00 −0.396 8.17 −17.40 ATOM 899 N THR 381−5.433 −10.282 −23.978 0.00 0.00 −0.650 9.00 −17.40 ATOM 900 HN THR 381−5.395 −9.298 −23.676 0.00 0.00 0.439 0.00 0.00 ATOM 901 CA THR 381−4.240 −11.088 −23.927 0.00 0.00 0.158 9.40 4.00 ATOM 902 HA THR 381−4.408 −11.947 −24.577 0.00 0.00 0.053 0.00 0.00 ATOM 903 C THR 381−4.050 −11.498 −22.501 0.00 0.00 0.396 9.82 4.00 ATOM 904 O THR 381−3.900 −10.645 −21.626 0.00 0.00 −0.396 8.17 −17.40 ATOM 905 CB THR 381−3.000 −10.356 −24.350 0.00 0.00 0.060 9.40 4.00 ATOM 906 HB THR 381−2.857 −9.503 −23.687 0.00 0.00 0.053 0.00 0.00 ATOM 907 OG1 THR 381−3.140 −9.889 −25.685 0.00 0.00 −0.537 11.04 −17.40 ATOM 908 HG1 THR 381−2.855 −8.901 −25.735 0.00 0.00 0.424 0.00 0.00 ATOM 909 CG2 THR 381−1.805 −11.318 −24.249 0.00 0.00 −0.159 16.15 4.00 ATOM 910 HG21 THR 381−0.895 −10.801 −24.553 0.00 0.00 0.053 0.00 0.00 ATOM 911 HG22 THR 381−1.700 −11.661 −23.220 0.00 0.00 0.053 0.00 0.00 ATOM 912 HG23 THR 381−1.971 −12.175 −24.902 0.00 0.00 0.053 0.00 0.00 ATOM 913 N GLU 382−4.053 −12.821 −22.219 0.00 0.00 −0.650 9.00 −17.40 ATOM 914 HN GLU 382−4.125 −13.529 −22.964 0.00 0.00 0.439 0.00 0.00 ATOM 915 CA GLU 382−3.951 −13.197 −20.834 0.00 0.00 0.158 9.40 4.00 ATOM 916 HA GLU 382−3.581 −12.365 −20.235 0.00 0.00 0.053 0.00 0.00 ATOM 917 C GLU 382−3.007 −14.352 −20.665 0.00 0.00 0.396 9.82 4.00 ATOM 918 O GLU 382−3.421 −15.503 −20.789 0.00 0.00 −0.396 8.17 −17.40 ATOM 919 CB GLU 382−5.278 −13.718 −20.255 0.00 0.00 −0.106 12.77 4.00 ATOM 920 HB1 GLU 382−5.159 −13.834 −19.178 0.00 0.00 0.053 0.00 0.00 ATOM 921 HB2 GLU 382−5.502 −14.677 −20.722 0.00 0.00 0.053 0.00 0.00 ATOM 922 CG GLU 382−6.473 −12.797 −20.492 0.00 0.00 −0.336 12.77 4.00 ATOM 923 HG1 GLU 382−6.087 −11.779 −20.431 0.00 0.00 0.053 0.00 0.00 ATOM 924 HG2 GLU 382−7.189 −13.022 −19.702 0.00 0.00 0.053 0.00 0.00 ATOM 925 CD GLU 382−7.003 −13.141 −21.879 0.00 0.00 0.297 9.82 4.00 ATOM 926 OE1 GLU 382−6.405 −14.042 −22.526 0.00 0.00 −0.534 8.17 −18.95 ATOM 927 OE2 GLU 382−8.010 −12.520 −22.310 0.00 0.00 −0.534 8.17 −18.95 ATOM 928 N PRO 383−1.752 −14.107 −20.406 0.00 0.00 −0.422 9.00 −17.40 ATOM 929 CA PRO 383−0.921 −15.252 −20.115 0.00 0.00 0.158 9.40 4.00 ATOM 930 HA PRO 383−1.232 −16.155 −20.640 0.00 0.00 0.053 0.00 0.00 ATOM 931 CD PRO 383−1.071 −13.197 −21.314 0.00 0.00 0.105 12.77 4.00 ATOM 932 HD1 PRO 383−1.343 −12.199 −20.971 0.00 0.00 0.053 0.00 0.00 ATOM 933 HD2 PRO 383−1.461 −13.438 −22.303 0.00 0.00 0.053 0.00 0.00 ATOM 934 C PRO 383−0.908 −15.623 −18.655 0.00 0.00 0.396 9.82 4.00 ATOM 935 O PRO 383−1.325 −14.810 −17.832 0.00 0.00 −0.396 8.17 −17.40 ATOM 936 CB PRO 3830.448 −14.994 −20.749 0.00 0.00 −0.106 12.77 4.00 ATOM 937 HB1 PRO 3830.496 −15.678 −21.596 0.00 0.00 0.053 0.00 0.00 ATOM 938 HB2 PRO 3831.167 −15.221 −19.962 0.00 0.00 0.053 0.00 0.00 ATOM 939 CG PRO 3830.421 −13.514 −21.152 0.00 0.00 −0.106 12.77 4.00 ATOM 940 HG1 PRO 3830.989 −13.481 −22.082 0.00 0.00 0.053 0.00 0.00 ATOM 941 HG2 PRO 3830.899 −13.002 −20.317 0.00 0.00 0.053 0.00 0.00 ATOM 942 N GLU 384−0.449 −16.856 −18.323 0.00 0.00 −0.650 9.00 −17.40 ATOM 943 HN GLU 384−0.120 −17.477 −19.076 0.00 0.00 0.439 0.00 0.00 ATOM 944 CA GLU 384−0.400 −17.338 −16.961 0.00 0.00 0.158 9.40 4.00 ATOM 945 HA GLU 384−0.368 −16.475 −16.296 0.00 0.00 0.053 0.00 0.00 ATOM 946 C GLU 3840.841 −18.179 −16.805 0.00 0.00 0.396 9.82 4.00 ATOM 947 O GLU 384 1.652−18.264 −17.725 0.00 0.00 −0.396 8.17 −17.40 ATOM 948 CB GLU 384 −1.596−18.226 −16.577 0.00 0.00 −0.106 12.77 4.00 ATOM 949 HB1 GLU 384 −1.501−18.677 −15.589 0.00 0.00 0.053 0.00 0.00 ATOM 950 HB2 GLU 384 −1.752−19.061 −17.260 0.00 0.00 0.053 0.00 0.00 ATOM 951 CG GLU 384 −2.928−17.474 −16.550 0.00 0.00 −0.336 12.77 4.00 ATOM 952 HG1 GLU 384 −3.107−17.073 −17.548 0.00 0.00 0.053 0.00 0.00 ATOM 953 HG2 GLU 384 −2.846−16.672 −15.816 0.00 0.00 0.053 0.00 0.00 ATOM 954 CD GLU 384 −4.016−18.462 −16.157 0.00 0.00 0.297 9.82 4.00 ATOM 955 OE1 GLU 384 −3.681−19.661 −15.953 0.00 0.00 −0.534 8.17 −18.95 ATOM 956 OE2 GLU 384 −5.197−18.034 −16.053 0.00 0.00 −0.534 8.17 −18.95 ATOM 957 N PHE 385 1.040−18.809 −15.618 0.00 0.00 −0.650 9.00 −17.40 ATOM 958 HN PHE 385 0.341−18.719 −14.867 0.00 0.00 0.439 0.00 0.00 ATOM 959 CA PHE 385 2.223−19.603 −15.402 0.00 0.00 0.158 9.40 4.00 ATOM 960 HA PHE 385 2.582−20.017 −16.344 0.00 0.00 0.053 0.00 0.00 ATOM 961 C PHE 385 1.930−20.738 −14.467 0.00 0.00 0.396 9.82 4.00 ATOM 962 O PHE 385 0.823−21.274 −14.437 0.00 0.00 −0.396 8.17 −17.40 ATOM 963 CB PHE 385 3.384−18.783 −14.803 0.00 0.00 −0.106 12.77 4.00 ATOM 964 HB1 PHE 385 3.617−17.962 −15.481 0.00 0.00 0.053 0.00 0.00 ATOM 965 HB2 PHE 385 4.250−19.436 −14.689 0.00 0.00 0.053 0.00 0.00 ATOM 966 CG PHE 385 2.958−18.252 −13.474 0.00 0.00 0.000 7.26 0.60 ATOM 967 CD1 PHE 385 2.027−17.241 −13.397 0.00 0.00 −0.127 10.80 0.60 ATOM 968 HD1 PHE 385 1.598−16.832 −14.312 0.00 0.00 0.127 0.00 0.00 ATOM 969 CD2 PHE 385 3.505−18.737 −12.307 0.00 0.00 −0.127 10.80 0.60 ATOM 970 HD2 PHE 385 4.258−19.524 −12.352 0.00 0.00 0.127 0.00 0.00 ATOM 971 CE1 PHE 385 1.632−16.741 −12.178 0.00 0.00 −0.127 10.80 0.60 ATOM 972 HE1 PHE 385 0.888−15.946 −12.132 0.00 0.00 0.127 0.00 0.00 ATOM 973 CE2 PHE 385 3.114−18.241 −11.085 0.00 0.00 −0.127 10.80 0.60 ATOM 974 HE2 PHE 385 3.550−18.640 −10.169 0.00 0.00 0.127 0.00 0.00 ATOM 975 CZ PHE 385 2.173−17.242 −11.019 0.00 0.00 −0.127 10.80 0.60 ATOM 976 HZ PHE 385 1.858−16.849 −10.052 0.00 0.00 0.127 0.00 0.00 ATOM 977 N ASN 386 2.957−21.137 −13.684 0.00 0.00 −0.650 9.00 −17.40 ATOM 978 HN ASN 386 3.842−20.613 −13.741 0.00 0.00 0.439 0.00 0.00 ATOM 979 CA ASN 386 2.887−22.250 −12.777 0.00 0.00 0.158 9.40 4.00 ATOM 980 HA ASN 386 2.470−23.114 −13.295 0.00 0.00 0.053 0.00 0.00 ATOM 981 C ASN 386 2.013−21.893 −11.618 0.00 0.00 0.396 9.82 4.00 ATOM 982 O ASN 386 1.943−20.738 −11.200 0.00 0.00 −0.396 8.17 −17.40 ATOM 983 CB ASN 386 4.265−22.651 −12.217 0.00 0.00 −0.106 12.77 4.00 ATOM 984 HB1 ASN 386 4.564−21.933 −11.453 0.00 0.00 0.053 0.00 0.00 ATOM 985 HB2 ASN 386 4.994−22.652 −13.027 0.00 0.00 0.053 0.00 0.00 ATOM 986 CG ASN 386 4.171−24.043 −11.607 0.00 0.00 0.396 9.82 4.00 ATOM 987 OD1 ASN 386 3.132−24.698 −11.660 0.00 0.00 −0.396 8.17 −17.40 ATOM 988 ND2 ASN 386 5.298−24.514 −11.008 0.00 0.00 −0.879 13.25 −17.40 ATOM 989 HD21 ASN 3866.149 −23.935 −10.984 0.00 0.00 0.439 0.00 0.00 ATOM 990 HD22 ASN 3865.300 −25.450 −10.578 0.00 0.00 0.439 0.00 0.00 ATOM 991 N HIS 387 1.313−22.906 −11.068 0.00 0.00 −0.650 9.00 −17.40 ATOM 992 HN HIS 387 1.417−23.856 −11.452 0.00 0.00 0.439 0.00 0.00 ATOM 993 CA HIS 387 0.429−22.691 −9.962 0.00 0.00 0.158 9.40 4.00 ATOM 994 HA HIS 387 0.374−21.615 −9.798 0.00 0.00 0.053 0.00 0.00 ATOM 995 C HIS 387 1.015−23.399 −8.785 0.00 0.00 0.396 9.82 4.00 ATOM 996 O HIS 387 0.328−23.638 −7.792 0.00 0.00 −0.396 8.17 −17.40 ATOM 997 CB HIS 387 −0.955−23.323 −10.190 0.00 0.00 −0.106 12.77 4.00 ATOM 998 HB1 HIS 387 −1.649−23.147 −9.368 0.00 0.00 0.053 0.00 0.00 ATOM 999 HB2 HIS 387 −0.918−24.405 −10.313 0.00 0.00 0.053 0.00 0.00 ATOM 1000 CG HIS 387 −1.647−22.805 −11.414 0.00 0.00 0.241 7.26 0.60 ATOM 1001 ND1 HIS 387 −1.455−23.316 −12.678 0.00 0.00 −0.481 9.25 −17.40 ATOM 1002 CD2 HIS 387−2.550 −21.796 −11.555 0.00 0.00 −0.177 10.80 0.60 ATOM 1003 HD2 HIS 387−2.923 −21.178 −10.738 0.00 0.00 0.127 0.00 0.00 ATOM 1004 CE1 HIS 387−2.245 −22.598 −13.516 0.00 0.00 0.064 10.80 0.60 ATOM 1005 HE1 HIS 387−2.308 −22.772 −14.590 0.00 0.00 0.127 0.00 0.00 ATOM 1006 NE2 HIS 387−2.928 −21.664 −12.879 0.00 0.00 −0.292 9.25 −17.40 ATOM 1007 HE2 HIS387 −3.594 −20.988 −13.279 0.00 0.00 0.393 0.00 0.00 ATOM 1008 N ALA 3882.315 −23.737 −8.857 0.00 0.00 −0.650 9.00 −17.40 ATOM 1009 HN ALA 3882.872 −23.466 −9.680 0.00 0.00 0.439 0.00 0.00 ATOM 1010 CA ALA 3882.926 −24.473 −7.791 0.00 0.00 0.158 9.40 4.00 ATOM 1011 HA ALA 3882.309 −25.342 −7.564 0.00 0.00 0.053 0.00 0.00 ATOM 1012 C ALA 388 3.029−23.591 −6.593 0.00 0.00 0.396 9.82 4.00 ATOM 1013 O ALA 388 3.122−22.369 −6.701 0.00 0.00 −0.396 8.17 −17.40 ATOM 1014 CB ALA 388 4.343−24.975 −8.121 0.00 0.00 −0.159 16.15 4.00 ATOM 1015 HB1 ALA 388 4.743−25.523 −7.268 0.00 0.00 0.053 0.00 0.00 ATOM 1016 HB2 ALA 388 4.303−25.633 −8.989 0.00 0.00 0.053 0.00 0.00 ATOM 1017 HB3 ALA 388 4.988−24.124 −8.340 0.00 0.00 0.053 0.00 0.00 ATOM 1018 N ASN 389 2.990−24.213 −5.400 0.00 0.00 −0.650 9.00 −17.40 ATOM 1019 HN ASN 389 2.878−25.236 −5.371 0.00 0.00 0.439 0.00 0.00 ATOM 1020 CA ASN 389 3.100−23.487 −4.171 0.00 0.00 0.158 9.40 4.00 ATOM 1021 HA ASN 389 2.525−22.570 −4.301 0.00 0.00 0.053 0.00 0.00 ATOM 1022 C ASN 389 4.554−23.220 −3.966 0.00 0.00 0.396 9.82 4.00 ATOM 1023 O ASN 389 5.400−23.911 −4.531 0.00 0.00 −0.396 8.17 −17.40 ATOM 1024 CB ASN 389 2.599−24.285 −2.956 0.00 0.00 −0.106 12.77 4.00 ATOM 1025 HB1 ASN 389 2.832−23.716 −2.056 0.00 0.00 0.053 0.00 0.00 ATOM 1026 HB2 ASN 389 3.110−25.248 −2.948 0.00 0.00 0.053 0.00 0.00 ATOM 1027 CG ASN 389 1.096−24.474 −3.100 0.00 0.00 0.396 9.82 4.00 ATOM 1028 OD1 ASN 389 0.359−23.521 −3.347 0.00 0.00 −0.396 8.17 −17.40 ATOM 1029 ND2 ASN 389 0.626−25.742 −2.951 0.00 0.00 −0.879 13.25 −17.40 ATOM 1030 HD21 ASN 3891.278 −26.512 −2.744 0.00 0.00 0.439 0.00 0.00 ATOM 1031 HD22 ASN 389−0.382 −25.932 −3.045 0.00 0.00 0.439 0.00 0.00 ATOM 1032 N TYR 3904.895 −22.191 −3.165 0.00 0.00 −0.650 9.00 −17.40 ATOM 1033 HN TYR 3904.179 −21.605 −2.713 0.00 0.00 0.439 0.00 0.00 ATOM 1034 CA TYR 3906.292 −21.944 −2.966 0.00 0.00 0.158 9.40 4.00 ATOM 1035 HA TYR 3906.856 −22.632 −3.596 0.00 0.00 0.053 0.00 0.00 ATOM 1036 C TYR 390 6.609−22.172 −1.528 0.00 0.00 0.396 9.82 4.00 ATOM 1037 O TYR 390 5.781−21.944 −0.644 0.00 0.00 −0.396 8.17 −17.40 ATOM 1038 CB TYR 390 6.764−20.527 −3.348 0.00 0.00 −0.106 12.77 4.00 ATOM 1039 HB1 TYR 390 6.420−20.288 −4.354 0.00 0.00 0.053 0.00 0.00 ATOM 1040 HB2 TYR 390 7.853−20.486 −3.317 0.00 0.00 0.053 0.00 0.00 ATOM 1041 CG TYR 390 6.203−19.540 −2.385 0.00 0.00 0.000 7.26 0.60 ATOM 1042 CD1 TYR 390 6.863−19.254 −1.210 0.00 0.00 −0.127 10.80 0.60 ATOM 1043 HD1 TYR 390 7.803−19.758 −0.985 0.00 0.00 0.127 0.00 0.00 ATOM 1044 CD2 TYR 390 5.022−18.893 −2.660 0.00 0.00 −0.127 10.80 0.60 ATOM 1045 HD2 TYR 390 4.491−19.105 −3.588 0.00 0.00 0.127 0.00 0.00 ATOM 1046 CE1 TYR 390 6.353−18.343 −0.318 0.00 0.00 −0.127 10.80 0.60 ATOM 1047 HE1 TYR 390 6.884−18.128 0.609 0.00 0.00 0.127 0.00 0.00 ATOM 1048 CE2 TYR 390 4.508−17.981 −1.772 0.00 0.00 −0.127 10.80 0.60 ATOM 1049 HE2 TYR 390 3.570−17.474 −1.997 0.00 0.00 0.127 0.00 0.00 ATOM 1050 CZ TYR 390 5.171−17.704 −0.600 0.00 0.00 0.027 7.26 0.60 ATOM 1051 OH TYR 390 4.640−16.767 0.311 0.00 0.00 −0.451 10.94 −17.40 ATOM 1052 HH TYR 390 5.156−15.879 0.230 0.00 0.00 0.424 0.00 0.00 ATOM 1053 N ALA 391 7.841−22.643 −1.267 0.00 0.00 −0.650 9.00 −17.40 ATOM 1054 HN ALA 391 8.500−22.806 −2.042 0.00 0.00 0.439 0.00 0.00 ATOM 1055 CA ALA 391 8.245−22.920 0.076 0.00 0.00 0.158 9.40 4.00 ATOM 1056 HA ALA 391 7.483−23.554 0.529 0.00 0.00 0.053 0.00 0.00 ATOM 1057 C ALA 391 8.358−21.620 0.795 0.00 0.00 0.396 9.82 4.00 ATOM 1058 O ALA 391 8.960−20.667 0.306 0.00 0.00 −0.396 8.17 −17.40 ATOM 1059 CB ALA 391 9.602−23.637 0.177 0.00 0.00 −0.159 16.15 4.00 ATOM 1060 HB1 ALA 391 9.843−23.814 1.225 0.00 0.00 0.053 0.00 0.00 ATOM 1061 HB2 ALA 391 9.550−24.590 −0.349 0.00 0.00 0.053 0.00 0.00 ATOM 1062 HB3 ALA 391 10.376−23.016 −0.273 0.00 0.00 0.053 0.00 0.00 ATOM 1063 N GLN 392 7.753−21.565 1.992 0.00 0.00 −0.650 9.00 −17.40 ATOM 1064 HN GLN 392 7.261−22.401 2.339 0.00 0.00 0.439 0.00 0.00 ATOM 1065 CA GLN 392 7.767−20.387 2.803 0.00 0.00 0.158 9.40 4.00 ATOM 1066 HA GLN 392 8.227−19.586 2.224 0.00 0.00 0.053 0.00 0.00 ATOM 1067 C GLN 392 8.562−20.683 4.030 0.00 0.00 0.396 9.82 4.00 ATOM 1068 O GLN 392 8.655−21.831 4.463 0.00 0.00 −0.396 8.17 −17.40 ATOM 1069 CB GLN 392 6.343−19.936 3.186 0.00 0.00 −0.106 12.77 4.00 ATOM 1070 HB1 GLN 392 5.828−19.620 2.279 0.00 0.00 0.053 0.00 0.00 ATOM 1071 HB2 GLN 392 6.423−19.107 3.889 0.00 0.00 0.053 0.00 0.00 ATOM 1072 CG GLN 392 5.495−21.030 3.848 0.00 0.00 −0.106 12.77 4.00 ATOM 1073 HG1 GLN 392 5.734−22.007 3.427 0.00 0.00 0.053 0.00 0.00 ATOM 1074 HG2 GLN 392 4.433−20.839 3.691 0.00 0.00 0.053 0.00 0.00 ATOM 1075 CD GLN 392 5.757−21.076 5.344 0.00 0.00 0.396 9.82 4.00 ATOM 1076 OE1 GLN 392 5.387−20.157 6.073 0.00 0.00 −0.396 8.17 −17.40 ATOM 1077 NE2 GLN 392 6.392−22.180 5.822 0.00 0.00 −0.879 13.25 −17.40 ATOM 1078 HE21 GLN 392 6.685−22.926 5.175 0.00 0.00 0.439 0.00 0.00 ATOM 1079 HE22 GLN 392 6.580−22.270 6.831 0.00 0.00 0.439 0.00 0.00 ATOM 1060 N SER 393 9.191−19.641 4.606 0.00 0.00 −0.650 9.00 −17.40 ATOM 1081 HN SER 393 9.106−18.701 4.193 0.00 0.00 0.439 0.00 0.00 ATOM 1082 CA SER 393 9.977−19.828 5.788 0.00 0.00 0.158 9.40 4.00 ATOM 1083 HA SER 393 10.663−20.650 5.583 0.00 0.00 0.053 0.00 0.00 ATOM 1084 C SER 393 9.026−20.155 6.890 0.00 0.00 0.396 9.82 4.00 ATOM 1085 O SER 393 7.821−19.956 6.763 0.00 0.00 −0.396 8.17 −17.40 ATOM 1086 CB SER 393 10.778−18.583 6.204 0.00 0.00 0.007 12.77 4.00 ATOM 1087 HB1 SER 393 11.405−18.248 5.378 0.00 0.00 0.053 0.00 0.00 ATOM 1088 HB2 SER 393 11.414−18.815 7.058 0.00 0.00 0.053 0.00 0.00 ATOM 1089 OG SER 393 9.893−17.531 6.564 0.00 0.00 −0.537 11.04 −17.40 ATOM 1090 HG SER 393 10.398−16.633 6.539 0.00 0.00 0.424 0.00 0.00 ATOM 1091 N LYS 394 9.550−20.668 8.017 0.00 0.00 −0.650 9.00 −17.40 ATOM 1092 HN LYS 394 10.571−20.771 8.106 0.00 0.00 0.439 0.00 0.00 ATOM 1093 CA LYS 394 8.698−21.073 9.096 0.00 0.00 0.158 9.40 4.00 ATOM 1094 HA LYS 394 8.015−21.841 8.731 0.00 0.00 0.053 0.00 0.00 ATOM 1095 C LYS 394 7.932−19.882 9.572 0.00 0.00 0.396 9.82 4.00 ATOM 1096 O LYS 394 6.758−19.987 9.923 0.00 0.00 −0.396 8.17 −17.40 ATOM 1097 CB LYS 394 9.478−21.622 10.304 0.00 0.00 −0.106 12.77 4.00 ATOM 1098 HB1 LYS 394 8.772−21.803 11.115 0.00 0.00 0.053 0.00 0.00 ATOM 1099 HB2 LYS 394 10.219−20.880 10.600 0.00 0.00 0.053 0.00 0.00 ATOM 1100 CG LYS 394 10.217−22.934 10.028 0.00 0.00 −0.106 12.77 4.00 ATOM 1101 HG1 LYS 394 9.513−23.639 9.586 0.00 0.00 0.053 0.00 0.00 ATOM 1102 HG2 LYS 394 10.600−23.319 10.973 0.00 0.00 0.053 0.00 0.00 ATOM 1103 CD LYS 394 11.399−22.788 9.068 0.00 0.00 −0.106 12.77 4.00 ATOM 1104 HD1 LYS 394 12.165−22.100 9.424 0.00 0.00 0.053 0.00 0.00 ATOM 1105 HD2 LYS 394 11.115−22.415 8.084 0.00 0.00 0.053 0.00 0.00 ATOM 1106 CE LYS 394 12.134−24.103 8.802 0.00 0.00 0.099 12.77 4.00 ATOM 1107 HE1 LYS 394 11.452−24.830 8.362 0.00 0.00 0.053 0.00 0.00 ATOM 1108 HE2 LYS 394 12.526−24.508 9.735 0.00 0.00 0.053 0.00 0.00 ATOM 1109 NZ LYS 394 13.260−23.876 7.868 0.00 0.00 −0.045 13.25 −39.20 ATOM 1110 HZ1 LYS 394 13.748−24.766 7.695 0.00 0.00 0.280 0.00 0.00 ATOM 1111 HZ2 LYS 394 12.899−23.505 6.978 0.00 0.00 0.280 0.00 0.00 ATOM 1112 HZ3 LYS 394 13.918−23.199 8.280 0.00 0.00 0.280 0.00 0.00 ATOM 1113 N GLY 395 8.594−18.713 9.603 0.00 0.00 −0.650 9.00 −17.40 ATOM 1114 HN GLY 395 9.562−18.684 9.254 0.00 0.00 0.439 0.00 0.00 ATOM 1115 CA GLY 395 8.006−17.505 10.103 0.00 0.00 0.105 9.40 4.00 ATOM 1116 HA1 GLY 395 8.729−16.692 10.176 0.00 0.00 0.053 0.00 0.00 ATOM 1117 HA2 GLY 395 7.582−17.632 11.099 0.00 0.00 0.053 0.00 0.00 ATOM 1118 C GLY 395 6.894−17.008 9.228 0.00 0.00 0.396 9.82 4.00 ATOM 1119 O GLY 395 5.941−16.412 9.727 0.00 0.00 −0.396 8.17 −17.40 ATOM 1120 N HIS 396 6.979−17.215 7.899 0.00 0.00 −0.650 9.00 −17.40 ATOM 1121 HN HIS 396 7.720−17.816 7.511 0.00 0.00 0.439 0.00 0.00 ATOM 1122 CA HIS 396 6.021−16.586 7.030 0.00 0.00 0.158 9.40 4.00 ATOM 1123 HA HIS 396 5.541−15.723 7.491 0.00 0.00 0.053 0.00 0.00 ATOM 1124 C HIS 396 4.915−17.512 6.626 0.00 0.00 0.396 9.82 4.00 ATOM 1125 O HIS 396 4.625−17.651 5.438 0.00 0.00 −0.396 8.17 −17.40 ATOM 1126 CB HIS 396 6.691−16.087 5.742 0.00 0.00 −0.106 12.77 4.00 ATOM 1127 HB1 HIS 396 5.966−15.662 5.048 0.00 0.00 0.053 0.00 0.00 ATOM 1128 HB2 HIS 396 7.205−16.891 5.216 0.00 0.00 0.053 0.00 0.00 ATOM 1129 CG HIS 396 7.709−15.023 6.021 0.00 0.00 0.241 7.26 0.60 ATOM 1130 ND1 HIS 396 8.698−14.645 5.143 0.00 0.00 −0.481 9.25 −17.40 ATOM 1131 CD2 HIS 396 7.871−14.242 7.124 0.00 0.00 −0.177 10.80 0.60 ATOM 1132 HD2 HIS 396 7.244−14.287 8.015 0.00 0.00 0.127 0.00 0.00 ATOM 1133 CE1 HIS 396 9.406−13.661 5.752 0.00 0.00 0.064 10.80 0.60 ATOM 1134 HE1 HIS 396 10.260−13.157 5.299 0.00 0.00 0.127 0.00 0.00 ATOM 1135 NE2 HIS 396 8.942−13.383 6.957 0.00 0.00 −0.292 9.25 −17.40 ATOM 1136 HE2 HIS 396 9.298−12.683 7.623 0.00 0.00 0.393 0.00 0.00 ATOM 1137 N LYS 397 4.225−18.143 7.593 0.00 0.00 −0.650 9.00 −17.40 ATOM 1138 HN LYS 397 4.457−17.990 8.585 0.00 0.00 0.439 0.00 0.00 ATOM 1139 CA LYS 397 3.161−19.032 7.223 0.00 0.00 0.158 9.40 4.00 ATOM 1140 HA LYS 397 3.551−19.782 6.535 0.00 0.00 0.053 0.00 0.00 ATOM 1141 C LYS 397 2.075−18.240 6.558 0.00 0.00 0.396 9.82 4.00 ATOM 1142 O LYS 397 1.586−18.609 5.491 0.00 0.00 −0.396 8.17 −17.40 ATOM 1143 CB LYS 397 2.529−19.743 8.432 0.00 0.00 −0.106 12.77 4.00 ATOM 1144 HB1 LYS 397 1.649−20.336 8.182 0.00 0.00 0.053 0.00 0.00 ATOM 1145 HB2 LYS 397 2.194−19.063 9.215 0.00 0.00 0.053 0.00 0.00 ATOM 1146 CG LYS 397 3.474−20.719 9.136 0.00 0.00 −0.106 12.77 4.00 ATOM 1147 HG1 LYS 397 3.036−21.199 10.011 0.00 0.00 0.053 0.00 0.00 ATOM 1148 HG2 LYS 397 4.391−20.256 9.499 0.00 0.00 0.053 0.00 0.00 ATOM 1149 CD LYS 397 3.941−21.873 8.247 0.00 0.00 −0.106 12.77 4.00 ATOM 1150 HD1 LYS 397 4.486−21.549 7.360 0.00 0.00 0.053 0.00 0.00 ATOM 1151 HD2 LYS 397 3.126−22.490 7.868 0.00 0.00 0.053 0.00 0.00 ATOM 1152 CE LYS 397 4.881−22.850 8.954 0.00 0.00 0.099 12.77 4.00 ATOM 1153 HE1 LYS 397 4.381−23.292 9.816 0.00 0.00 0.053 0.00 0.00 ATOM 1154 HE2 LYS 397 5.776−22.328 9.294 0.00 0.00 0.053 0.00 0.00 ATOM 1155 NZ LYS 397 5.281−23.931 8.026 0.00 0.00 −0.045 13.25 −39.20 ATOM 1156 HZ1 LYS 397 5.914−24.584 8.511 0.00 0.00 0.280 0.00 0.00 ATOM 1157 HZ2 LYS 397 4.443−24.438 7.708 0.00 0.00 0.280 0.00 0.00 ATOM 1158 HZ3 LYS 397 5.765−23.524 7.213 0.00 0.00 0.280 0.00 0.00 ATOM 1159 N THR 398 1.682−17.112 7.180 0.00 0.00 −0.650 9.00 −17.40 ATOM 1160 HN THR 398 2.170−16.833 8.043 0.00 0.00 0.439 0.00 0.00 ATOM 1161 CA THR 398 0.614−16.279 6.698 0.00 0.00 0.158 9.40 4.00 ATOM 1162 HA THR 398 −0.293−16.839 6.470 0.00 0.00 0.053 0.00 0.00 ATOM 1163 C THR 398 0.968−15.541 5.431 0.00 0.00 0.396 9.82 4.00 ATOM 1164 O THR 398 0.064−15.261 4.645 0.00 0.00 −0.396 8.17 −17.40 ATOM 1165 CB THR 398 0.071−15.319 7.730 0.00 0.00 0.060 9.40 4.00 ATOM 1166 HB THR 398 −0.725−14.737 7.265 0.00 0.00 0.053 0.00 0.00 ATOM 1167 OG1 THR 398 1.064−14.416 8.190 0.00 0.00 −0.537 11.04 −17.40 ATOM 1168 HG1 THR 398 1.923−14.537 7.634 0.00 0.00 0.424 0.00 0.00 ATOM 1169 CG2 THR 398 −0.471−16.143 8.909 0.00 0.00 −0.159 16.15 4.00 ATOM 1170 HG21 THR 398 −0.870−15.471 9.669 0.00 0.00 0.053 0.00 0.00 ATOM 1171 HG22 THR 398 −1.263−16.804 8.557 0.00 0.00 0.053 0.00 0.00 ATOM 1172 HG23 THR 398 0.335−16.739 9.338 0.00 0.00 0.053 0.00 0.00 ATOM 1173 N PRO 399 2.204−15.195 5.166 0.00 0.00 −0.422 9.00 −17.40 ATOM 1174 CA PRO 399 2.481−14.452 3.959 0.00 0.00 0.158 9.40 4.00 ATOM 1175 HA PRO 399 1.729−13.694 3.740 0.00 0.00 0.053 0.00 0.00 ATOM 1176 CD PRO 399 3.104−14.778 6.231 0.00 0.00 0.105 12.77 4.00 ATOM 1177 HD1 PRO 399 3.312−15.686 6.797 0.00 0.00 0.053 0.00 0.00 ATOM 1178 HD2 PRO 399 2.546−14.031 6.796 0.00 0.00 0.053 0.00 0.00 ATOM 1179 C PRO 399 2.548−15.314 2.741 0.00 0.00 0.396 9.82 4.00 ATOM 1180 O PRO 399 3.141−14.891 1.751 0.00 0.00 −0.396 8.17 −17.40 ATOM 1181 CB PRO 399 3.762−13.652 4.204 0.00 0.00 −0.106 12.77 4.00 ATOM 1182 HB1 PRO 399 3.435−12.615 4.277 0.00 0.00 0.053 0.00 0.00 ATOM 1183 HB2 PRO 399 4.388−13.853 3.335 0.00 0.00 0.053 0.00 0.00 ATOM 1184 CG PRO 399 4.331−14.211 5.514 0.00 0.00 −0.106 12.77 4.00 ATOM 1185 HG1 PRO 399 4.810−13.425 6.098 0.00 0.00 0.053 0.00 0.00 ATOM 1186 HG2 PRO 399 5.074−14.984 5.317 0.00 0.00 0.053 0.00 0.00 ATOM 1187 N TRP 400 1.929−16.504 2.778 0.00 0.00 −0.650 9.00 −17.40 ATOM 1188 HN TRP 400 1.374−16.740 3.613 0.00 0.00 0.439 0.00 0.00 ATOM 1189 CA TRP 400 2.001−17.463 1.715 0.00 0.00 0.158 9.40 4.00 ATOM 1190 HA TRP 400 3.020−17.838 1.623 0.00 0.00 0.053 0.00 0.00 ATOM 1191 C TRP 400 1.596−16.821 0.421 0.00 0.00 0.396 9.82 4.00 ATOM 1192 O TRP 400 2.165−17.158 −0.615 0.00 0.00 −0.396 8.17 −17.40 ATOM 1193 CB TRP 400 1.064−18.657 1.962 0.00 0.00 −0.106 12.77 4.00 ATOM 1194 HB1 TRP 400 0.043−18.279 2.020 0.00 0.00 0.053 0.00 0.00 ATOM 1195 HB2 TRP 400 1.357−19.128 2.900 0.00 0.00 0.053 0.00 0.00 ATOM 1196 CG TRP 400 1.089−19.725 0.896 0.00 0.00 0.000 7.26 0.60 ATOM 1197 CD1 TRP 400 0.340−19.850 −0.238 0.00 0.00 −0.177 10.80 0.60 ATOM 1198 HD1 TRP 400 −0.419−19.141 −0.569 0.00 0.00 0.127 0.00 0.00 ATOM 1199 CD2 TRP 400 1.958−20.866 0.940 0.00 0.00 0.000 6.80 0.60 ATOM 1200 NE1 TRP 400 0.687−21.004 −0.901 0.00 0.00 −0.292 9.00 −17.40 ATOM 1201 HE1 TRP 400 0.273−21.339 −1.783 0.00 0.00 0.393 0.00 0.00 ATOM 1202 CE2 TRP 400 1.682−21.637 −0.187 0.00 0.00 −0.050 6.80 0.60 ATOM 1203 CE3 TRP 400 2.905−21.242 1.849 0.00 0.00 −0.127 10.80 0.60 ATOM 1204 HE3 TRP 400 3.116−20.638 2.731 0.00 0.00 0.127 0.00 0.00 ATOM 1205 CZ2 TRP 400 2.353−22.803 −0.421 0.00 0.00 −0.127 10.80 0.60 ATOM 1206 HZ2 TRP 400 2.137−23.412 −1.299 0.00 0.00 0.127 0.00 0.00 ATOM 1207 CZ3 TRP 400 3.583−22.416 1.606 0.00 0.00 −0.127 10.80 0.60 ATOM 1208 HZ3 TRP 400 4.349−22.746 2.308 0.00 0.00 0.127 0.00 0.00 ATOM 1209 CH2 TRP 400 3.312−23.182 0.492 0.00 0.00 −0.127 10.80 0.60 ATOM 1210 HH2 TRP 400 3.868−24.106 0.331 0.00 0.00 0.127 0.00 0.00 ATOM 1211 N GLY 401 0.602−15.903 0.439 0.00 0.00 −0.650 9.00 −17.40 ATOM 1212 HN GLY 401 0.162−15.671 1.341 0.00 0.00 0.439 0.00 0.00 ATOM 1213 CA GLY 401 0.131−15.234 −0.751 0.00 0.00 0.105 9.40 4.00 ATOM 1214 HA1 GLY 401 −0.487−14.382 −0.467 0.00 0.00 0.053 0.00 0.00 ATOM 1215 HA2 GLY 401 −0.459−15.929 −1.348 0.00 0.00 0.053 0.00 0.00 ATOM 1216 C GLY 401 1.306−14.757 −1.553 0.00 0.00 0.396 9.82 4.00 ATOM 1217 O GLY 401 1.948−13.766 −1.211 0.00 0.00 −0.396 8.17 −17.40 ATOM 1218 N LYS 402 1.601−15.470 −2.663 0.00 0.00 −0.650 9.00 −17.40 ATOM 1219 HN LYS 402 0.978−16.244 −2.935 0.00 0.00 0.439 0.00 0.00 ATOM 1220 CA LYS 402 2.750−15.189 −3.476 0.00 0.00 0.158 9.40 4.00 ATOM 1221 HA LYS 402 3.617−14.972 −2.851 0.00 0.00 0.053 0.00 0.00 ATOM 1222 C LYS 402 2.495−14.010 −4.352 0.00 0.00 0.396 9.82 4.00 ATOM 1223 O LYS 402 2.506−14.109 −5.579 0.00 0.00 −0.396 8.17 −17.40 ATOM 1224 CB LYS 402 3.170−16.381 −4.352 0.00 0.00 −0.106 12.77 4.00 ATOM 1225 HB1 LYS 402 3.474−17.197 −3.697 0.00 0.00 0.053 0.00 0.00 ATOM 1226 HB2 LYS 402 4.001−16.066 −4.983 0.00 0.00 0.053 0.00 0.00 ATOM 1227 CG LYS 402 2.065−16.907 −5.267 0.00 0.00 −0.106 12.77 4.00 ATOM 1228 HG1 LYS 402 1.597−16.125 −5.865 0.00 0.00 0.053 0.00 0.00 ATOM 1229 HG2 LYS 402 1.252−17.387 −4.723 0.00 0.00 0.053 0.00 0.00 ATOM 1230 CD LYS 402 2.562−17.950 −6.269 0.00 0.00 −0.106 12.77 4.00 ATOM 1231 HD1 LYS 402 3.126−18.764 −5.813 0.00 0.00 0.053 0.00 0.00 ATOM 1232 HD2 LYS 402 3.225−17.545 −7.033 0.00 0.00 0.053 0.00 0.00 ATOM 1233 CE LYS 402 1.442−18.639 −7.049 0.00 0.00 0.099 12.77 4.00 ATOM 1234 HE1 LYS 402 0.893−17.905 −7.639 0.00 0.00 0.053 0.00 0.00 ATOM 1235 HE2 LYS 402 0.753−19.126 −6.359 0.00 0.00 0.053 0.00 0.00 ATOM 1236 NZ LYS 402 2.012−19.658 −7.958 0.00 0.00 −0.045 13.25 −39.20 ATOM 1237 HZ1 LYS 402 1.252−20.117 −8.479 0.00 0.00 0.280 0.00 0.00 ATOM 1238 HZ2 LYS 402 2.657−19.205 −8.621 0.00 0.00 0.280 0.00 0.00 ATOM 1239 HZ3 LYS 402 2.524−20.362 −7.407 0.00 0.00 0.280 0.00 0.00 ATOM 1240 N TRP 403 2.261−12.848 −3.720 0.00 0.00 −0.650 9.00 −17.40 ATOM 1241 HN TRP 403 2.201−12.837 −2.692 0.00 0.00 0.439 0.00 0.00 ATOM 1242 CA TRP 403 2.094−11.629 −4.443 0.00 0.00 0.158 9.40 4.00 ATOM 1243 HA TRP 403 1.332−11.826 −5.197 0.00 0.00 0.053 0.00 0.00 ATOM 1244 C TRP 403 3.420−11.318 −5.039 0.00 0.00 0.396 9.82 4.00 ATOM 1245 O TRP 403 3.505−10.725 −6.101 0.00 0.00 −0.396 8.17 −17.40 ATOM 1246 CB TRP 403 1.696−10.438 −3.550 0.00 0.00 −0.106 12.77 4.00 ATOM 1247 HB1 TRP 403 0.746−10.675 −3.070 0.00 0.00 0.053 0.00 0.00 ATOM 1248 HB2 TRP 403 1.599−9.556 −4.183 0.00 0.00 0.053 0.00 0.00 ATOM 1249 CG TRP 403 2.687−10.108 −2.458 0.00 0.00 0.000 7.26 0.60 ATOM 1250 CD1 TRP 403 3.861−9.417 −2.536 0.00 0.00 −0.177 10.80 0.60 ATOM 1251 HD1 TRP 403 4.276−8.991 −3.449 0.00 0.00 0.127 0.00 0.00 ATOM 1252 CD2 TRP 403 2.524−10.476 −1.079 0.00 0.00 0.000 6.80 0.60 ATOM 1253 NE1 TRP 403 4.443−9.338 −1.293 0.00 0.00 −0.292 9.00 −17.40 ATOM 1254 HE1 TRP 403 5.337−8.874 −1.076 0.00 0.00 0.393 0.00 0.00 ATOM 1255 CE2 TRP 403 3.629−9.984 −0.386 0.00 0.00 −0.050 6.80 0.60 ATOM 1256 CE3 TRP 403 1.531−11.164 −0.442 0.00 0.00 −0.127 10.80 0.60 ATOM 1257 HE3 TRP 403 0.666−11.544 −0.985 0.00 0.00 0.127 0.00 0.00 ATOM 1258 CZ2 TRP 403 3.760−10.175 0.960 0.00 0.00 −0.127 10.80 0.60 ATOM 1259 HZ2 TRP 403 4.622−9.790 1.505 0.00 0.00 0.127 0.00 0.00 ATOM 1260 CZ3 TRP 403 1.667−11.358 0.915 0.00 0.00 −0.127 10.80 0.60 ATOM 1261 HZ3 TRP 403 0.895−11.905 1.456 0.00 0.00 0.127 0.00 0.00 ATOM 1262 CH2 TRP 403 2.761−10.873 1.603 0.00 0.00 −0.127 10.80 0.60 ATOM 1263 HH2 TRP 403 2.836−11.046 2.677 0.00 0.00 0.127 0.00 0.00 ATOM 1264 N ASN 404 4.511−11.679 −4.358 0.00 0.00 −0.650 9.00 −17.40 ATOM 1265 HN ASN 404 4.411−12.173 −3.460 0.00 0.00 0.439 0.00 0.00 ATOM 1266 CA ASN 404 5.820−11.386 −4.865 0.00 0.00 0.158 9.40 4.00 ATOM 1267 HA ASN 404 5.893−10.324 −5.099 0.00 0.00 0.053 0.00 0.00 ATOM 1268 C ASN 404 6.069−12.184 −6.107 0.00 0.00 0.396 9.82 4.00 ATOM 1269 O ASN 404 6.571−11.671 −7.108 0.00 0.00 −0.396 8.17 −17.40 ATOM 1270 CB ASN 404 6.891−11.794 −3.848 0.00 0.00 −0.106 12.77 4.00 ATOM 1271 HB1 ASN 404 6.933−12.882 −3.789 0.00 0.00 0.053 0.00 0.00 ATOM 1272 HB2 ASN 404 6.634−11.382 −2.872 0.00 0.00 0.053 0.00 0.00 ATOM 1273 CG ASN 404 8.231−11.254 −4.294 0.00 0.00 0.396 9.82 4.00 ATOM 1274 OD1 ASN 404 8.555−11.183 −5.478 0.00 0.00 −0.396 8.17 −17.40 ATOM 1275 ND2 ASN 404 9.040−10.854 −3.279 0.00 0.00 −0.879 13.25 −17.40 ATOM 1276 HD21 ASN 4048.720 −10.935 −2.303 0.00 0.00 0.439 0.00 0.00 ATOM 1277 HD22 ASN 4049.973 −10.470 −3.485 0.00 0.00 0.439 0.00 0.00 ATOM 1278 N LEU 405 5.695−13.473 −6.074 0.00 0.00 −0.650 9.00 −17.40 ATOM 1279 HN LEU 405 5.173−13.823 −5.258 0.00 0.00 0.439 0.00 0.00 ATOM 1280 CA LEU 405 6.002−14.375 −7.144 0.00 0.00 0.158 9.40 4.00 ATOM 1281 HA LEU 405 7.082−14.410 −7.289 0.00 0.00 0.053 0.00 0.00 ATOM 1282 C LEU 405 5.345−13.900 −8.396 0.00 0.00 0.396 9.82 4.00 ATOM 1283 O LEU 405 5.964−13.924 −9.458 0.00 0.00 −0.396 8.17 −17.40 ATOM 1284 CB LEU 405 5.523−15.816 −6.846 0.00 0.00 −0.106 12.77 4.00 ATOM 1285 HB1 LEU 405 4.433−15.806 −6.856 0.00 0.00 0.053 0.00 0.00 ATOM 1286 HB2 LEU 405 5.910−16.092 −5.865 0.00 0.00 0.053 0.00 0.00 ATOM 1287 CG LEU 405 5.961−16.940 −7.823 0.00 0.00 −0.053 9.40 4.00 ATOM 1288 HG LEU 405 7.049−17.007 −7.850 0.00 0.00 0.053 0.00 0.00 ATOM 1289 CD1 LEU 405 5.389−18.289 −7.362 0.00 0.00 −0.159 16.15 4.00 ATOM 1290 HD11 LEU 405 5.701−19.072 −8.053 0.00 0.00 0.053 0.00 0.00 ATOM 1291 HD12 LEU 405 5.759−18.519 −6.363 0.00 0.00 0.053 0.00 0.00 ATOM 1292 HD13 LEU 405 4.301−18.235 −7.343 0.00 0.00 0.053 0.00 0.00 ATOM 1293 CD2 LEU 405 5.606−16.672 −9.298 0.00 0.00 −0.159 16.15 4.00 ATOM 1294 HD21 LEU 405 5.947−17.506 −9.912 0.00 0.00 0.053 0.00 0.00 ATOM 1295 HD22 LEU 405 4.526−16.566 −9.399 0.00 0.00 0.053 0.00 0.00 ATOM 1296 HD23 LEU 405 6.093−15.755 −9.629 0.00 0.00 0.053 0.00 0.00 ATOM 1297 N ASN 406 4.078−13.452 −8.322 0.00 0.00 −0.650 9.00 −17.40 ATOM 1298 HN ASN 406 3.598−13.353 −7.416 0.00 0.00 0.439 0.00 0.00 ATOM 1299 CA ASN 406 3.423−13.118 −9.552 0.00 0.00 0.158 9.40 4.00 ATOM 1300 HA ASN 406 3.425−13.984 −10.214 0.00 0.00 0.053 0.00 0.00 ATOM 1301 C ASN 406 4.148−11.980 −10.217 0.00 0.00 0.396 9.82 4.00 ATOM 1302 O ASN 406 4.476−12.090 −11.396 0.00 0.00 −0.396 8.17 −17.40 ATOM 1303 CB ASN 406 1.931−12.774 −9.373 0.00 0.00 −0.106 12.77 4.00 ATOM 1304 HB1 ASN 406 1.516−12.555 −10.357 0.00 0.00 0.053 0.00 0.00 ATOM 1305 HB2 ASN 406 1.863−11.905 −8.719 0.00 0.00 0.053 0.00 0.00 ATOM 1306 CG ASN 406 1.245−13.976 −8.751 0.00 0.00 0.396 9.82 4.00 ATOM 1307 OD1 ASN 406 1.285−15.088 −9.275 0.00 0.00 −0.396 8.17 −17.40 ATOM 1308 ND2 ASN 406 0.603−13.739 −7.576 0.00 0.00 −0.879 13.25 −17.40 ATOM 1309 HD21 ASN 4060.596 −12.790 −7.175 0.00 0.00 0.439 0.00 0.00 ATOM 1310 HD22 ASN 4060.123 −14.508 −7.087 0.00 0.00 0.439 0.00 0.00 ATOM 1311 N PRO 407 4.447−10.898 −9.540 0.00 0.00 −0.422 9.00 −17.40 ATOM 1312 CA PRO 407 5.217−9.900 −10.205 0.00 0.00 0.158 9.40 4.00 ATOM 1313 HA PRO 407 4.641−9.543 −11.059 0.00 0.00 0.053 0.00 0.00 ATOM 1314 CD PRO 407 3.398−10.217 −8.808 0.00 0.00 0.105 12.77 4.00 ATOM 1315 HD1 PRO 407 3.302−10.722 −7.847 0.00 0.00 0.053 0.00 0.00 ATOM 1316 HD2 PRO 407 2.489−10.301 −9.404 0.00 0.00 0.053 0.00 0.00 ATOM 1317 C PRO 407 6.533−10.346 −10.720 0.00 0.00 0.396 9.82 4.00 ATOM 1318 O PRO 407 6.929−9.844 −11.768 0.00 0.00 −0.396 8.17 −17.40 ATOM 1319 CB PRO 407 5.251−8.708 −9.259 0.00 0.00 −0.106 12.77 4.00 ATOM 1320 HB1 PRO 407 5.440−7.779 −9.797 0.00 0.00 0.053 0.00 0.00 ATOM 1321 HB2 PRO 407 6.035−8.818 −8.509 0.00 0.00 0.053 0.00 0.00 ATOM 1322 CG PRO 407 3.844−8.751 −8.644 0.00 0.00 −0.106 12.77 4.00 ATOM 1323 HG1 PRO 407 3.266−8.043 −9.238 0.00 0.00 0.053 0.00 0.00 ATOM 1324 HG2 PRO 407 3.991−8.445 −7.608 0.00 0.00 0.053 0.00 0.00 ATOM 1325 N GLN 408 7.225−11.277 −10.044 0.00 0.00 −0.650 9.00 −17.40 ATOM 1326 HN GLN 408 6.853−11.700 −9.182 0.00 0.00 0.439 0.00 0.00 ATOM 1327 CA GLN 408 8.500−11.658 −10.570 0.00 0.00 0.158 9.40 4.00 ATOM 1328 HA GLN 408 9.097−10.747 −10.614 0.00 0.00 0.053 0.00 0.00 ATOM 1329 C GLN 408 8.240−12.234 −11.918 0.00 0.00 0.396 9.82 4.00 ATOM 1330 O GLN 408 8.923−11.912 −12.889 0.00 0.00 −0.396 8.17 −17.40 ATOM 1331 CB GLN 408 9.211−12.737 −9.723 0.00 0.00 −0.106 12.77 4.00 ATOM 1332 HB1 GLN 408 8.579−13.625 −9.705 0.00 0.00 0.053 0.00 0.00 ATOM 1333 HB2 GLN 408 9.350−12.341 −8.717 0.00 0.00 0.053 0.00 0.00 ATOM 1334 CG GLN 408 10.595−13.168 −10.243 0.00 0.00 −0.106 12.77 4.00 ATOM 1335 HG1 GLN 408 11.145−13.686 −9.457 0.00 0.00 0.053 0.00 0.00 ATOM 1336 HG2 GLN 408 11.165−12.293 −10.555 0.00 0.00 0.053 0.00 0.00 ATOM 1337 CD GLN 408 10.436−14.107 −11.436 0.00 0.00 0.396 9.82 4.00 ATOM 1338 OE1 GLN 408 9.567−14.978 −11.442 0.00 0.00 −0.396 8.17 −17.40 ATOM 1339 NE2 GLN 40811.271 −13.900 −12.490 0.00 0.00 −0.879 13.25 −17.40 ATOM 1340 HE21 GLN408 11.985 −13.159 −12.443 0.00 0.00 0.439 0.00 0.00 ATOM 1341 HE22 GLN408 11.189 −14.484 −13.334 0.00 0.00 0.439 0.00 0.00 ATOM 1342 N GLN 4097.220 −13.102 −12.012 0.00 0.00 −0.650 9.00 −17.40 ATOM 1343 HN GLN 4096.639 −13.319 −11.190 0.00 0.00 0.439 0.00 0.00 ATOM 1344 CA GLN 4096.956 −13.718 −13.271 0.00 0.00 0.158 9.40 4.00 ATOM 1345 HA GLN 4097.866 −14.163 −13.672 0.00 0.00 0.053 0.00 0.00 ATOM 1346 C GLN 4096.448 −12.704 −14.249 0.00 0.00 0.396 9.82 4.00 ATOM 1347 O GLN 4096.953 −12.617 −15.364 0.00 0.00 −0.396 8.17 −17.40 ATOM 1348 CB GLN 4095.940 −14.871 −13.172 0.00 0.00 −0.106 12.77 4.00 ATOM 1349 HB1 GLN 4095.655 −15.267 −14.147 0.00 0.00 0.053 0.00 0.00 ATOM 1350 HB2 GLN 4095.011 −14.574 −12.686 0.00 0.00 0.053 0.00 0.00 ATOM 1351 CG GLN 4096.473 −16.064 −12.371 0.00 0.00 −0.106 12.77 4.00 ATOM 1352 HG1 GLN 4095.652 −16.762 −12.208 0.00 0.00 0.053 0.00 0.00 ATOM 1353 HG2 GLN 4096.856 −15.695 −11.420 0.00 0.00 0.053 0.00 0 00 ATOM 1354 CD GLN 4097.585 −16.724 −13.177 0.00 0.00 0.396 9.82 4.00 ATOM 1355 OE1 GLN 4097.730 −16.486 −14.376 0.00 0.00 −0.396 8.17 −17 40 ATOM 1356 NE2 GLN 4098.392 −17.588 −12.505 0.00 0.00 −0.879 13.25 −17 40 ATOM 1357 HE21 GLN409 8.239 −17.761 −11.501 0.00 0.00 0.439 0.00 0.00 ATOM 1358 HE22 GLN409 9.156 −18.069 −13.000 0.00 0.00 0.439 0.00 0.00 ATOM 1359 N PHE 4105.466 −11.862 −13.881 0.00 0.00 −0.650 9.00 −17.40 ATOM 1360 HN PHE 4105.103 −11.811 −12.919 0.00 0.00 0.439 0.00 0.00 ATOM 1361 CA PHE 4104.970 −11.042 −14.948 0.00 0.00 0.158 9.40 4.00 ATOM 1362 HA PHE 4104.680 −11.622 −15.824 0.00 0.00 0.053 0.00 0.00 ATOM 1363 C PHE 4105.983 −10.041 −15.429 0.00 0.00 0.396 9.82 4.00 ATOM 1364 O PHE 4106.041 −9.761 −16.627 0.00 0.00 −0.396 8.17 −17.40 ATOM 1365 CB PHE 4103.601 −10.375 −14.731 0.00 0.00 −0.106 12.77 4.00 ATOM 1366 HB1 PHE 4102.869 −11.161 −14.543 0.00 0.00 0.053 0.00 0.00 ATOM 1367 HB2 PHE 4103.350 −9.818 −15.634 0.00 0.00 0.053 0.00 0.00 ATOM 1368 CG PHE 4103.529 −9.427 −13.596 0.00 0.00 0.000 7.26 0.60 ATOM 1369 CD1 PHE 4104.191 −8.224 −13.641 0.00 0.00 −0.127 10.80 0.60 ATOM 1370 HD1 PHE 4104.783 −7.964 −14.518 0.00 0.00 0.127 0.00 0.00 ATOM 1371 CD2 PHE 4102.784 −9.749 −12.488 0.00 0.00 −0.127 10.80 0.60 ATOM 1372 HD2 PHE 4102.259 −10.703 −12.445 0.00 0.00 0.127 0.00 0.00 ATOM 1373 CE1 PHE 4104.111 −7.347 −12.586 0.00 0.00 −0.127 10.80 0.60 ATOM 1374 HE1 PHE 4104.642 −6.396 −12.625 0.00 0.00 0.127 0.00 0.00 ATOM 1375 CE2 PHE 4102.698 −8.874 −11.436 0.00 0.00 −0.127 10.80 0.60 ATOM 1376 HE2 PHE 4102.102 −9.133 −10.561 0.00 0.00 0.127 0.00 0.00 ATOM 1377 CZ PHE 4103.361 −7.671 −11.482 0.00 0.00 −0.127 10.80 0.60 ATOM 1378 HZ PHE 4103.292 −6.976 −10.645 0.00 0.00 0.127 0.00 0.00 ATOM 1379 N TYR 411 6.815−9.469 −14.536 0.00 0.00 −0.650 9.00 −17.40 ATOM 1380 HN TYR 411 6.744−9.687 −13.532 0.00 0.00 0.439 0.00 0.00 ATOM 1381 CA TYR 411 7.806−8.545 −15.023 0.00 0.00 0.158 9.40 4.00 ATOM 1382 HA TYR 411 7.305−7.734 −15.551 0.00 0.00 0.053 0.00 0.00 ATOM 1383 C TYR 411 8.732−9.270 −15.956 0.00 0.00 0.396 9.82 4.00 ATOM 1384 O TYR 411 9.152−8.707 −16.962 0.00 0.00 −0.396 8.17 −17.40 ATOM 1385 CB TYR 411 8.775−7.956 −13.970 0.00 0.00 −0.106 12.77 4.00 ATOM 1386 HB1 TYR 411 9.622−7.428 −14.407 0.00 0.00 0.053 0.00 0.00 ATOM 1387 HB2 TYR 411 9.215−8.709 −13.316 0.00 0.00 0.053 0.00 0.00 ATOM 1388 CG TYR 411 8.130−6.971 −13.055 0.00 0.00 0.000 7.26 0.60 ATOM 1389 CD1 TYR 411 7.796−5.706 −13.481 0.00 0.00 −0.127 10.80 0.60 ATOM 1390 HD1 TYR 411 7.993−5.414 −14.513 0.00 0.00 0.127 0.00 0.00 ATOM 1391 CD2 TYR 411 7.901−7.299 −11.743 0.00 0.00 −0.127 10.80 0.60 ATOM 1392 HD2 TYR 411 8.185−8.288 −11.385 0.00 0.00 0.127 0.00 0.00 ATOM 1393 CE1 TYR 411 7.216−4.806 −12.617 0.00 0.00 −0.127 10.80 0.60 ATOM 1394 HE1 TYR 411 6.946−3.810 −12.969 0.00 0.00 0.127 0.00 0.00 ATOM 1395 CE2 TYR 411 7.323−6.412 −10.871 0.00 0.00 −0.127 10.80 0.60 ATOM 1396 HE2 TYR 411 7.141−6.700 −9.836 0.00 0.00 0.127 0.00 0.00 ATOM 1397 CZ TYR 411 6.976−5.160 −11.311 0.00 0.00 0.027 7.26 0.60 ATOM 1398 OH TYR 411 6.384−4.245 −10.418 0.00 0.00 −0.451 10.94 −17.40 ATOM 1399 HH TYR 411 6.870−3.339 −10.481 0.00 0.00 0.424 0.00 0.00 ATOM 1400 N THR 412 9.098−10.532 −15.655 0.00 0.00 −0.650 9.00 −17.40 ATOM 1401 HN THR 412 8.699−11.007 −14.833 0.00 0.00 0.439 0.00 0.00 ATOM 1402 CA THR 412 10.051−11.209 −16.492 0.00 0.00 0.158 9.40 4.00 ATOM 1403 HA THR 412 10.956−10.603 −16.517 0.00 0.00 0.053 0.00 0.00 ATOM 1404 C THR 412 9.449−11.336 −17.845 0.00 0.00 0.396 9.82 4.00 ATOM 1405 O THR 412 10.143−11.237 −18.855 0.00 0.00 −0.396 8.17 −17.40 ATOM 1406 CB THR 412 10.447−12.588 −16.018 0.00 0.00 0.060 9.40 4.00 ATOM 1407 HB THR 412 10.645−12.581 −14.946 0.00 0.00 0.053 0.00 0.00 ATOM 1408 OG1 THR 412 11.624−13.011 −16.691 0.00 0.00 −0.537 11.04 −17.40 ATOM 1409 HG1 THR 41211.620 −12.645 −17.654 0.00 0.00 0.424 0.00 0.00 ATOM 1410 CG2 THR 4129.322 −13.597 −16.298 0.00 0.00 −0.159 16.15 4.00 ATOM 1411 HG21 THR 4129.624 −14.585 −15.950 0.00 0.00 0.053 0.00 0.00 ATOM 1412 HG22 THR 4128.418 −13.289 −15.773 0.00 0.00 0.053 0.00 0.00 ATOM 1413 HG23 THR 4129.125 −13.634 −17.369 0.00 0.00 0.053 0.00 0.00 ATOM 1414 N MET 4138.126 −11.560 −17.894 0.00 0.00 −0.650 9.00 −17.40 ATOM 1415 HN MET 4137.584 −11.665 −17.025 0.00 0.00 0.439 0.00 0.00 ATOM 1416 CA MET 4137.479 −11.651 −19.163 0.00 0.00 0.158 9.40 4.00 ATOM 1417 HA MET 4137.932 −12.467 −19.726 0.00 0.00 0.053 0.00 0.00 ATOM 1418 C MET 4137.663 −10.358 −19.884 0.00 0.00 0.396 9.82 4.00 ATOM 1419 O MET 4137.962 −10.368 −21.070 0.00 0.00 −0.396 8.17 −17.40 ATOM 1420 CB MET 4135.975 −11.960 −19.052 0.00 0.00 −0.106 12.77 4.00 ATOM 1421 HB1 MET 4135.399 −11.583 −19.897 0.00 0.00 0.053 0.00 0.00 ATOM 1422 HB2 MET 4135.515 −11.526 −18.164 0.00 0.00 0.053 0.00 0.00 ATOM 1423 CG MET 4135.675 −13.461 −18.983 0.00 0.00 −0.041 12.77 4.00 ATOM 1424 HG1 MET 4136.083 −13.926 −19.881 0.00 0.00 0.053 0.00 0.00 ATOM 1425 HG2 MET 4134.593 −13.585 −18.936 0.00 0.00 0.053 0.00 0.00 ATOM 1426 SD MET 4136.374 −14.344 −17.561 0.00 0.00 −0.130 16.39 −6.40 ATOM 1427 CE MET 4135.950 −16.002 −18.163 0.00 0.00 −0.094 16.15 4.00 ATOM 1428 HE1 MET 4136.286 −16.748 −17.442 0.00 0.00 0.053 0.00 0.00 ATOM 1429 HE2 MET 4134.870 −16.079 −18.288 0.00 0.00 0.053 0.00 0.00 ATOM 1430 HE3 MET 4136.439 −16.177 −19.121 0.00 0.00 0.053 0.00 0.00 ATOM 1431 N PHE 4147.511 −9.204 −19.211 0.00 0.00 −0.650 9.00 −17.40 ATOM 1432 HN PHE 4147.276 −9.214 −18.208 0.00 0.00 0.439 0.00 0.00 ATOM 1433 CA PHE 4147.680 −7.957 −19.903 0.00 0.00 0.158 9.40 4.00 ATOM 1434 HA PHE 4146.964 −7.926 −20.724 0.00 0.00 0.053 0.00 0.00 ATOM 1435 C PHE 414 9.036−7.733 −20.487 0.00 0.00 0.396 9.82 4.00 ATOM 1436 O PHE 414 9.103−7.591 −21.710 0.00 0.00 −0.396 8.17 −17.40 ATOM 1437 CB PHE 414 7.256−6.753 −19.068 0.00 0.00 −0.106 12.77 4.00 ATOM 1438 HB1 PHE 414 7.978−5.938 −19.122 0.00 0.00 0.053 0.00 0.00 ATOM 1439 HB2 PHE 414 7.146−7.000 −18.012 0.00 0.00 0.053 0.00 0.00 ATOM 1440 CG PHE 414 5.994−6.465 −19.738 0.00 0.00 0.000 7.26 0.60 ATOM 1441 CD1 PHE 414 5.166−7.501 −20.084 0.00 0.00 −0.127 10.80 0.60 ATOM 1442 HD1 PHE 414 5.448−8.526 −19.844 0.00 0.00 0.127 0.00 0.00 ATOM 1443 CD2 PHE 414 5.662−5.172 −20.020 0.00 0.00 −0.127 10.80 0.60 ATOM 1444 HD2 PHE 414 6.325−4.352 −19.744 0.00 0.00 0.127 0.00 0.00 ATOM 1445 CE1 PHE 414 3.987−7.252 −20.729 0.00 0.00 −0.127 10.80 0.60 ATOM 1446 HE1 PHE 414 3.330−8.074 −21.014 0.00 0.00 0.127 0.00 0.00 ATOM 1447 CE2 PHE 414 4.482−4.932 −20.655 0.00 0.00 −0.127 10.80 0.60 ATOM 1448 HE2 PHE 414 4.199−3.905 −20.884 0.00 0.00 0.127 0.00 0.00 ATOM 1449 CZ PHE 414 3.640−5.956 −21.013 0.00 0.00 −0.127 10.80 0.60 ATOM 1450 HZ PHE 414 2.700−5.740 −21.521 0.00 0.00 0.127 0.00 0.00 ATOM 1451 N PRO 415 10.132−7.649 −19.783 0.00 0.00 −0.422 9.00 −17.40 ATOM 1452 CA PRO 415 11.291−7.499 −20.602 0.00 0.00 0.158 9.40 4.00 ATOM 1453 HA PRO 415 11.050−6.791 −21.395 0.00 0.00 0.053 0.00 0.00 ATOM 1454 CD PRO 415 10.231−6.741 −18.645 0.00 0.00 0.105 12.77 4.00 ATOM 1455 HD1 PRO 415 9.688−7.243 −17.844 0.00 0.00 0.053 0.00 0.00 ATOM 1456 HD2 PRO 415 9.760−5.819 −18.987 0.00 0.00 0.053 0.00 0.00 ATOM 1457 C PRO 415 11.796−8.742 −21.265 0.00 0.00 0.396 9.82 4.00 ATOM 1458 O PRO 415 12.422−8.611 −22.315 0.00 0.00 −0.396 8.17 −17.40 ATOM 1459 CB PRO 415 12.348−6.745 −19.785 0.00 0.00 −0.106 12.77 4.00 ATOM 1460 HB1 PRO 415 12.474−5.794 −20.303 0.00 0.00 0.053 0.00 0.00 ATOM 1461 HB2 PRO 415 13.231−7.383 −19.818 0.00 0.00 0.053 0.00 0.00 ATOM 1462 CG PRO 415 11.736−6.609 −18.385 0.00 0.00 −0.106 12.77 4.00 ATOM 1463 HG1 PRO 415 11.987−5.647 −17.939 0.00 0.00 0.053 0.00 0.00 ATOM 1464 HG2 PRO 415 12.102−7.391 −17.720 0.00 0.00 0.053 0.00 0.00 ATOM 1465 N HIS 416 11.588−9.944 −20.690 0.00 0.00 −0.650 9.00 −17.40 ATOM 1466 HN HIS 416 11.016−10.042 −19.839 0.00 0.00 0.439 0.00 0.00 ATOM 1467 CA HIS 416 12.201−11.082 −21.319 0.00 0.00 0.158 9.40 4.00 ATOM 1468 HA HIS 416 13.250−10.842 −21.493 0.00 0.00 0.053 0.00 0.00 ATOM 1469 C HIS 416 11.625−11.502 −22.637 0.00 0.00 0.396 9.82 4.00 ATOM 1470 O HIS 416 12.233−11.299 −23.687 0.00 0.00 −0.396 8.17 −17.40 ATOM 1471 CB HIS 416 12.174−12.360 −20.461 0.00 0.00 −0.106 12.77 4.00 ATOM 1472 HB1 HIS 416 12.118−13.276 −21.050 0.00 0.00 0.053 0.00 0.00 ATOM 1473 HB2 HIS 416 11.326−12.405 −19.778 0.00 0.00 0.053 0.00 0.00 ATOM 1474 CG HIS 416 13.384−12.521 −19.597 0.00 0.00 0.241 7.26 0.60 ATOM 1475 ND1 HIS 416 13.614−13.607 −18.782 0.00 0.00 −0.481 9.25 −17.40 ATOM 1476 CD2 HIS 41614.471 −11.715 −19.454 0.00 0.00 −0.177 10.80 0.60 ATOM 1477 HD2 HIS 41614.608 −10.762 −19.965 0.00 0.00 0.127 0.00 0.00 ATOM 1478 CE1 HIS 41614.821 −13.407 −18.194 0.00 0.00 0.064 10.80 0.60 ATOM 1479 HE1 HIS 41615.278 −14.104 −17.491 0.00 0.00 0.127 0.00 0.00 ATOM 1480 NE2 HIS 41615.378 −12.271 −18.572 0.00 0.00 −0.292 9.25 −17.40 ATOM 1481 HE2 HIS416 16.286 −11.885 −18.276 0.00 0.00 0.393 0.00 0.00 ATOM 1482 N THR 41710.415 −12.097 −22.606 0.00 0.00 −0.650 9.00 −17.40 ATOM 1483 HN THR 4179.839 −12.059 −21.753 0.00 0.00 0.439 0.00 0.00 ATOM 1484 CA THR 4179.934 −12.786 −23.777 0.00 0.00 0.158 9.40 4.00 ATOM 1485 HA THR 41710.797 −13.264 −24.240 0.00 0.00 0.053 0.00 0.00 ATOM 1486 C THR 4179.257 −12.013 −24.880 0.00 0.00 0.396 9.82 4.00 ATOM 1487 O THR 4179.592 −12.248 −26.039 0.00 0.00 −0.396 8.17 −17.40 ATOM 1488 CB THR 4179.008 −13.926 −23.465 0.00 0.00 0.060 9.40 4.00 ATOM 1489 HB THR 4178.847 −14.495 −24.381 0.00 0.00 0.053 0.00 0.00 ATOM 1490 OG1 THR 4177.760 −13.444 −22.993 0.00 0.00 −0.537 11.04 −17.40 ATOM 1491 HG1 THR417 7.787 −12.416 −22.937 0.00 0.00 0.424 0.00 0.00 ATOM 1492 CG2 THR417 9.670 −14.803 −22.389 0.00 0.00 −0.159 16.15 4.00 ATOM 1493 HG21 THR417 9.014 −15.639 −22.146 0.00 0.00 0.053 0.00 0.00 ATOM 1494 HG22 THR417 10.620 −15.184 −22.764 0.00 0.00 0.053 0.00 0.00 ATOM 1495 HG23 THR417 9.846 −14.208 −21.493 0.00 0.00 0.053 0.00 0.00 ATOM 1496 N PRO 4188.353 −11.106 −24.576 0.00 0.00 −0.422 9.00 −17.40 ATOM 1497 CA PRO 4187.407 −10.624 −25.561 0.00 0.00 0.158 9.40 4.00 ATOM 1498 HA PRO 4186.707 −11.430 −25.783 0.00 0.00 0.053 0.00 0.00 ATOM 1499 CD PRO 4188.745 −10.008 −23.715 0.00 0.00 0.105 12.77 4.00 ATOM 1500 HD1 PRO 4189.778 −9.773 −23.973 0.00 0.00 0.053 0.00 0.00 ATOM 1501 HD2 PRO 4188.643 −10.372 −22.693 0.00 0.00 0.053 0.00 0.00 ATOM 1502 C PRO 4188.012 −10.189 −26.854 0.00 0.00 0.396 9.82 4.00 ATOM 1503 O PRO 4187.589 −10.650 −27.910 0.00 0.00 −0.396 8.17 −17.40 ATOM 1504 CB PRO 4186.673 −9.479 −24.882 0.00 0.00 −0.106 12.77 4.00 ATOM 1505 HB1 PRO 4185.842 −9.843 −24.278 0.00 0.00 0.053 0.00 0.00 ATOM 1506 HB2 PRO 4186.266 −8.780 −25.613 0.00 0.00 0.053 0.00 0.00 ATOM 1507 CG PRO 4187.779 −8.849 −24.029 0.00 0.00 −0.106 12.77 4.00 ATOM 1508 HG1 PRO 4187.266 −8.457 −23.151 0.00 0.00 0.053 0.00 0.00 ATOM 1509 HG2 PRO 4188.215 −8.076 −24.662 0.00 0.00 0.053 0.00 0.00 ATOM 1510 N ASP 419 9.001−9.299 −26.774 0.00 0.00 −0.650 9.00 −17.40 ATOM 1511 HN ASP 419 9.255−8.968 −25.832 0.00 0.00 0.439 0.00 0.00 ATOM 1512 CA ASP 419 9.742−8.761 −27.869 0.00 0.00 0.158 9.40 4.00 ATOM 1513 HA ASP 419 10.333−9.520 −28.381 0.00 0.00 0.053 0.00 0.00 ATOM 1514 C ASP 419 10.551−7.785 −27.119 0.00 0.00 0.396 9.82 4.00 ATOM 1515 O ASP 419 10.328−6.578 −27.205 0.00 0.00 −0.396 8.17 −17.40 ATOM 1516 CB ASP 419 8.880−7.978 −28.880 0.00 0.00 −0.336 12.77 4.00 ATOM 1517 HB1 ASP 419 8.448−7.111 −28.380 0.00 0.00 0.053 0.00 0.00 ATOM 1518 HB2 ASP 419 8.087−8.629 −29.249 0.00 0.00 0.053 0.00 0.00 ATOM 1519 CG ASP 419 9.763−7.525 −30.038 0.00 0.00 0.297 9.82 4.00 ATOM 1520 OD1 ASP 419 10.919−7.110 −29.763 0.00 0.00 −0.534 8.17 −18.95 ATOM 1521 OD2 ASP 419 9.290−7.576 −31.205 0.00 0.00 −0.534 8.17 −18.95 ATOM 1522 N ASN 420 11.514−8.322 −26.348 0.00 0.00 −0.650 9.00 −17.40 ATOM 1523 HN ASN 420 11.746−9.319 −26.459 0.00 0.00 0.439 0.00 0.00 ATOM 1524 CA ASN 420 12.221−7.550 −25.382 0.00 0.00 0.158 9.40 4.00 ATOM 1525 HA ASN 420 12.768−8.266 −24.769 0.00 0.00 0.053 0.00 0.00 ATOM 1526 C ASN 420 11.185−6.809 −24.615 0.00 0.00 0.396 9.82 4.00 ATOM 1527 O ASN 420 10.066−7.289 −24.473 0.00 0.00 −0.396 8.17 −17.40 ATOM 1528 CB ASN 420 13.354−6.633 −25.912 0.00 0.00 −0.106 12.77 4.00 ATOM 1529 HB1 ASN 420 14.117−7.185 −26.461 0.00 0.00 0.053 0.00 0.00 ATOM 1530 HB2 ASN 420 13.876−6.107 −25.112 0.00 0.00 0.053 0.00 0.00 ATOM 1531 CG ASN 420 12.842−5.561 −26.860 0.00 0.00 0.396 9.82 4.00 ATOM 1532 OD1 ASN 420 12.028−4.719 −26.486 0.00 0.00 −0.396 8.17 −17.40 ATOM 1533 ND2 ASN 420 13.345−5.582 −28.124 0.00 0.00 −0.879 13.25 −17.40 ATOM 1534 HD21 ASN 42014.026 −6.306 −28.395 0.00 0.00 0.439 0.00 0.00 ATOM 1535 HD22 ASN 42013.045 −4.874 −28.809 0.00 0.00 0.439 0.00 0.00 ATOM 1536 N SER 42111.496 −5.628 −24.086 0.00 0.00 −0.650 9.00 −17.40 ATOM 1537 HN SER 42112.397 −5.177 −24.300 0.00 0.00 0.439 0.00 0.00 ATOM 1538 CA SER 42110.557 −5.001 −23.217 0.00 0.00 0.158 9.40 4.00 ATOM 1539 HA SER 4219.695 −5.653 −23.074 0.00 0.00 0.053 0.00 0.00 ATOM 1540 C SER 42110.107 −3.724 −23.807 0.00 0.00 0.396 9.82 4.00 ATOM 1541 O SER 4219.481 −3.694 −24.858 0.00 0.00 −0.396 8.17 −17.40 ATOM 1542 CB SER 42111.227 −4.717 −21.871 0.00 0.00 0.007 12.77 4.00 ATOM 1543 HB1 SER 42111.303 −5.656 −21.323 0.00 0.00 0.053 0.00 0.00 ATOM 1544 HB2 SER 42110.609 −4.003 −21.327 0.00 0.00 0.053 0.00 0.00 ATOM 1545 OG SER 42112.516 −4.177 −22.122 0.00 0.00 −0.537 11.04 −17.40 ATOM 1546 HG SER 42113.197 −4.599 −21.475 0.00 0.00 0.424 0.00 0.00 ATOM 1547 N PHE 42210.398 −2.647 −23.070 0.00 0.00 −0.650 9.00 −17.40 ATOM 1548 HN PHE 42210.940 −2.826 −22.212 0.00 0.00 0.439 0.00 0.00 ATOM 1549 CA PHE 42210.058 −1.285 −23.314 0.00 0.00 0.158 9.40 4.00 ATOM 1550 HA PHE 42210.678 −0.855 −24.101 0.00 0.00 0.053 0.00 0.00 ATOM 1551 C PHE 42210.313 −0.672 −22.000 0.00 0.00 0.396 9.82 4.00 ATOM 1552 O PHE 42211.432 −0.504 −21.522 0.00 0.00 −0.396 8.17 −17.40 ATOM 1553 CB PHE 4228.536 −0.990 −23.401 0.00 0.00 −0.106 12.77 4.00 ATOM 1554 HB1 PHE 4228.381 0.022 −23.026 0.00 0.00 0.053 0.00 0.00 ATOM 1555 HB2 PHE 4228.028 −1.730 −22.782 0.00 0.00 0.053 0.00 0.00 ATOM 1556 CG PHE 4227.872 −1.042 −24.739 0.00 0.00 0.000 7.26 0.60 ATOM 1557 CD1 PHE 4227.840 0.096 −25.511 0.00 0.00 −0.127 10.80 0.60 ATOM 1558 HD1 PHE 4228.314 1.005 −25.140 0.00 0.00 0.127 0.00 0.00 ATOM 1559 CD2 PHE 4227.235 −2.168 −25.207 0.00 0.00 −0.127 10.80 0.60 ATOM 1560 HD2 PHE 4227.220 −3.072 −24.599 0.00 0.00 0.127 0.00 0.00 ATOM 1561 CE1 PHE 4227.224 0.113 −26.738 0.00 0.00 −0.127 10.80 0.60 ATOM 1562 HE1 PHE 4227.220 1.023 −27.337 0.00 0.00 0.127 0.00 0.00 ATOM 1563 CE2 PHE 4226.617 −2.163 −26.436 0.00 0.00 −0.127 10.80 0.60 ATOM 1564 HE2 PHE 4226.129 −3.066 −26.802 0.00 0.00 0.127 0.00 0.00 ATOM 1565 CZ PHE 4226.613 −1.023 −27.205 0.00 0.00 −0.127 10.80 0.60 ATOM 1566 HZ PHE 4226.127 −1.022 −28.181 0.00 0.00 0.127 0.00 0.00 ATOM 1567 N LEU 423 9.167−0.353 −21.405 0.00 0.00 −0.650 9.00 −17.40 ATOM 1568 HN LEU 423 8.317−0.556 −21.950 0.00 0.00 0.439 0.00 0.00 ATOM 1569 CA LEU 423 8.9460.224 −20.133 0.00 0.00 0.158 9.40 4.00 ATOM 1570 HA LEU 423 9.722−0.038 −19.413 0.00 0.00 0.053 0.00 0.00 ATOM 1571 C LEU 423 7.632−0.412 −19.872 0.00 0.00 0.396 9.82 4.00 ATOM 1572 O LEU 423 7.130−1.114 −20.748 0.00 0.00 −0.396 8.17 −17.40 ATOM 1573 CB LEU 423 8.6701.738 −20.217 0.00 0.00 −0.106 12.77 4.00 ATOM 1574 HB1 LEU 423 8.6962.144 −19.206 0.00 0.00 0.053 0.00 0.00 ATOM 1575 HB2 LEU 423 7.6871.879 −20.665 0.00 0.00 0.053 0.00 0.00 ATOM 1576 CG LEU 423 9.685 2.543−21.065 0.00 0.00 −0.053 9.40 4.00 ATOM 1577 HG LEU 423 10.714 2.329−20.775 0.00 0.00 0.053 0.00 0.00 ATOM 1578 CD1 LEU 423 9.561 2.218−22.565 0.00 0.00 −0.159 16.15 4.00 ATOM 1579 HD11 LEU 423 10.290 2.803−23.126 0.00 0.00 0.053 0.00 0.00 ATOM 1580 HD12 LEU 423 9.749 1.156−22.724 0.00 0.00 0.053 0.00 0.00 ATOM 1581 HD13 LEU 423 8.556 2.464−22.909 0.00 0.00 0.053 0.00 0.00 ATOM 1582 CD2 LEU 423 9.561 4.052−20.808 0.00 0.00 −0.159 16.15 4.00 ATOM 1583 HD21 LEU 423 10.288 4.586−21.420 0.00 0.00 0.053 0.00 0.00 ATOM 1584 HD22 LEU 423 8.556 4.384−21.067 0.00 0.00 0.053 0.00 0.00 ATOM 1585 HD23 LEU 423 9.751 4.259−19.755 0.00 0.00 0.053 0.00 0.00 ATOM 1586 N GLY 424 7.032 −0.231−18.693 0.00 0.00 −0.650 9.00 −17.40 ATOM 1587 HN GLY 424 7.464 0.310−17.930 0.00 0.00 0.439 0.00 0.00 ATOM 1588 CA GLY 424 5.747 −0.843−18.568 0.00 0.00 0.105 9.40 4.00 ATOM 1589 HA1 GLY 424 5.910 −1.905−18.385 0.00 0.00 0.053 0.00 0.00 ATOM 1590 HA2 GLY 424 5.215 −0.675−19.505 0.00 0.00 0.053 0.00 0.00 ATOM 1591 C GLY 424 5.058 −0.193−17.426 0.00 0.00 0.396 9.82 4.00 ATOM 1592 O GLY 424 5.705 0.205−16.456 0.00 0.00 −0.396 8.17 −17.40 ATOM 1593 N PHE 425 3.722 −0.031−17.508 0.00 0.00 −0.650 9.00 −17.40 ATOM 1594 HN PHE 425 3.167 −0.263−18.344 0.00 0.00 0.439 0.00 0.00 ATOM 1595 CA PHE 425 3.163 0.498−16.305 0.00 0.00 0.158 9.40 4.00 ATOM 1596 HA PHE 425 4.013 0.766−15.677 0.00 0.00 0.053 0.00 0.00 ATOM 1597 C PHE 425 2.337 −0.599−15.727 0.00 0.00 0.396 9.82 4.00 ATOM 1598 O PHE 425 1.537 −1.237−16.413 0.00 0.00 −0.396 8.17 −17.40 ATOM 1599 CB PHE 425 2.388 1.843−16.398 0.00 0.00 −0.106 12.77 4.00 ATOM 1600 HB1 PHE 425 2.850 2.433−17.190 0.00 0.00 0.053 0.00 0.00 ATOM 1601 HB2 PHE 425 2.475 2.338−15.431 0.00 0.00 0.053 0.00 0.00 ATOM 1602 CG PHE 425 0.928 1.783−16.713 0.00 0.00 0.000 7.26 0.60 ATOM 1603 CD1 PHE 425 0.048 1.561−15.678 0.00 0.00 −0.127 10.80 0.60 ATOM 1604 HD1 PHE 425 0.435 1.415−14.670 0.00 0.00 0.127 0.00 0.00 ATOM 1605 CD2 PHE 425 0.423 2.001−17.977 0.00 0.00 −0.127 10.80 0.60 ATOM 1606 HD2 PHE 425 1.102 2.207−18.805 0.00 0.00 0.127 0.00 0.00 ATOM 1607 CE1 PHE 425 −1.308 1.520−15.891 0.00 0.00 −0.127 10.80 0.60 ATOM 1608 HE1 PHE 425 −1.988 1.332−15.060 0.00 0.00 0.127 0.00 0.00 ATOM 1609 CE2 PHE 425 −0.937 1.960−18.199 0.00 0.00 −0.127 10.80 0.60 ATOM 1610 HE2 PHE 425 −1.328 2.121−19.204 0.00 0.00 0.127 0.00 0.00 ATOM 1611 CZ PHE 425 −1.802 1.717−17.157 0.00 0.00 −0.127 10.80 0.60 ATOM 1612 HZ PHE 425 −2.877 1.681−17.336 0.00 0.00 0.127 0.00 0.00 ATOM 1613 N VAL 426 2.552 −0.875−14.428 0.00 0.00 −0.650 9.00 −17.40 ATOM 1614 HN VAL 426 3.190 −0.297−13.862 0.00 0.00 0.439 0.00 0.00 ATOM 1615 CA VAL 426 1.871 −1.992−13.856 0.00 0.00 0.158 9.40 4.00 ATOM 1616 HA VAL 426 1.595 −2.690−14.647 0.00 0.00 0.053 0.00 0.00 ATOM 1617 C VAL 426 0.645 −1.517−13.158 0.00 0.00 0.396 9.82 4.00 ATOM 1618 O VAL 426 0.687 −0.584−12.354 0.00 0.00 −0.396 8.17 −17.40 ATOM 1619 CB VAL 426 2.697 −2.798−12.894 0.00 0.00 −0.053 9.40 4.00 ATOM 1620 HB VAL 426 3.662 −3.030−13.345 0.00 0.00 0.053 0.00 0.00 ATOM 1621 CG1 VAL 426 2.920 −1.992−11.603 0.00 0.00 −0.159 16.15 4.00 ATOM 1622 HG11 VAL 426 3.519 −2.579−10.907 0.00 0.00 0.053 0.00 0.00 ATOM 1623 HG12 VAL 426 3.442 −1.064−11.839 0.00 0.00 0.053 0.00 0.00 ATOM 1624 HG13 VAL 426 1.957 −1.761−11.147 0.00 0.00 0.053 0.00 0.00 ATOM 1625 CG2 VAL 426 1.986 −4.141−12.685 0.00 0.00 −0.159 16.15 4.00 ATOM 1626 HG21 VAL 426 2.561 −4.753−11.990 0.00 0.00 0.053 0.00 0.00 ATOM 1627 HG22 VAL 426 0.991 −3.966−12.277 0.00 0.00 0.053 0.00 0.00 ATOM 1628 HG23 VAL 426 1.901 −4.660−13.640 0.00 0.00 0.053 0.00 0.00 ATOM 1629 N VAL 427 −0.503 −2.148−13.476 0.00 0.00 −0.650 9.00 −17.40 ATOM 1630 HN VAL 427 −0.519 −2.918−14.160 0.00 0.00 0.439 0.00 0.00 ATOM 1631 CA VAL 427 −1.696 −1.708−12.827 0.00 0.00 0.158 9.40 4.00 ATOM 1632 HA VAL 427 −1.407 −1.053−12.005 0.00 0.00 0.053 0.00 0.00 ATOM 1633 C VAL 427 −2.417 −2.919−12.322 0.00 0.00 0.396 9.82 4.00 ATOM 1634 O VAL 427 −2.628 −3.898−13.039 0.00 0.00 −0.396 8.17 −17.40 ATOM 1635 CB VAL 427 −2.584 −0.904−13.743 0.00 0.00 −0.053 9.40 4.00 ATOM 1636 HB VAL 427 −2.050 −0.589−14.639 0.00 0.00 0.053 0.00 0.00 ATOM 1637 CG1 VAL 427 −3.806 −1.718−14.197 0.00 0.00 −0.159 16.15 4.00 ATOM 1638 HG11 VAL 427 −4.425 −1.109−14.856 0.00 0.00 0.053 0.00 0.00 ATOM 1639 HG12 VAL 427 −3.473 −2.607−14.732 0.00 0.00 0.053 0.00 0.00 ATOM 1640 HG13 VAL 427 −4.389 −2.016−13.325 0.00 0.00 0.053 0.00 0.00 ATOM 1641 CG2 VAL 427 −2.854 0.451−13.079 0.00 0.00 −0.159 16.15 4.00 ATOM 1642 HG21 VAL 427 −3.495 1.051−13.724 0.00 0.00 0.053 0.00 0.00 ATOM 1643 HG22 VAL 427 −3.349 0.294−12.120 0.00 0.00 0.053 0.00 0.00 ATOM 1644 HG23 VAL 427 −1.910 0.972−12.919 0.00 0.00 0.053 0.00 0.00 ATOM 1645 N GLU 428 −2.809 −2.885−11.036 0.00 0.00 −0.650 9.00 −17.40 ATOM 1646 HN GLU 428 −2.637 −2.048−10.461 0.00 0.00 0.439 0.00 0.00 ATOM 1647 CA GLU 428 −3.466 −4.023−10.477 0.00 0.00 0.158 9.40 4.00 ATOM 1648 HA GLU 428 −2.985 −4.927−10.850 0.00 0.00 0.053 0.00 0.00 ATOM 1649 C GLU 428 −4.909 −4.002−10.887 0.00 0.00 0.396 9.82 4.00 ATOM 1650 O GLU 428 −5.448 −2.995−11.343 0.00 0.00 −0.396 8.17 −17.40 ATOM 1651 CB GLU 428 −3.332 −4.129−8.945 0.00 0.00 −0.106 12.77 4.00 ATOM 1652 HB1 GLU 428 −2.714 −4.978−8.654 0.00 0.00 0.053 0.00 0.00 ATOM 1653 HB2 GLU 428 −4.302 −4.256−8.465 0.00 0.00 0.053 0.00 0.00 ATOM 1654 CG GLU 428 −2.689 −2.871−8.346 0.00 0.00 −0.336 12.77 4.00 ATOM 1655 HG1 GLU 428 −3.469 −2.164−8.063 0.00 0.00 0.053 0.00 0.00 ATOM 1656 HG2 GLU 428 −2.033 −2.412−9.085 0.00 0.00 0.053 0.00 0.00 ATOM 1657 CD GLU 428 −1.877 −3.254−7.112 0.00 0.00 0.297 9.82 4.00 ATOM 1658 OE1 GLU 428 −1.264 −4.353−7.111 0.00 0.00 −0.534 8.17 −18.95 ATOM 1659 OE2 GLU 428 −1.869 −2.441−6.147 0.00 0.00 −0.534 8.17 −18.95 ATOM 1660 N GLN 429 −5.566 −5.166−10.716 0.00 0.00 −0.650 9.00 −17.40 ATOM 1661 HN GLN 429 −5.044 −5.937−10.275 0.00 0.00 0.439 0.00 0.00 ATOM 1662 CA GLN 429 −6.928 −5.431−11.093 0.00 0.00 0.158 9.40 4.00 ATOM 1663 HA GLN 429 −7.046 −5.312−12.170 0.00 0.00 0.053 0.00 0.00 ATOM 1664 C GLN 429 −7.845 −4.479−10.395 0.00 0.00 0.396 9.82 4.00 ATOM 1665 O GLN 429 −8.883 −4.085−10.928 0.00 0.00 −0.396 8.17 −17.40 ATOM 1666 CB GLN 429 −7.356 −6.825−10.618 0.00 0.00 −0.106 12.77 4.00 ATOM 1667 HB1 GLN 429 −7.081 −6.930−9.568 0.00 0.00 0.053 0.00 0.00 ATOM 1668 HB2 GLN 429 −6.839 −7.569−11.225 0.00 0.00 0.053 0.00 0.00 ATOM 1669 CG GLN 429 −8.855 −7.087−10.736 0.00 0.00 −0.106 12.77 4.00 ATOM 1670 HG1 GLN 429 −9.054 −7.299−11.786 0.00 0.00 0.053 0.00 0.00 ATOM 1671 HG2 GLN 429 −9.359 −6.181−10.398 0.00 0.00 0.053 0.00 0.00 ATOM 1672 CD GLN 429 −9.162 −8.280−9.843 0.00 0.00 0.396 9.82 4.00 ATOM 1673 OE1 GLN 429 −8.401 −9.244−9.778 0.00 0.00 −0.396 8.17 −17.40 ATOM 1674 NE2 GLN 429 −10.313 −8.209−9.124 0.00 0.00 −0.879 13.25 −17.40 ATOM 1675 HE21 GLN 429 −10.922−7.383 −9.208 0.00 0.00 0.439 0.00 0.00 ATOM 1676 HE22 GLN 429 −10.576−8.981 −8.495 0.00 0.00 0.439 0.00 0.00 ATOM 1677 N HIS 430 −7.476−4.131 −9.156 0.00 0.00 −0.650 9.00 −17.40 ATOM 1678 HN HIS 430 −6.554−4.465 −8.842 0.00 0.00 0.439 0.00 0.00 ATOM 1679 CA HIS 430 −8.221−3.346 −8.219 0.00 0.00 0.158 9.40 4.00 ATOM 1680 HA HIS 430 −9.234−3.725 −8.081 0.00 0.00 0.053 0.00 0.00 ATOM 1681 C HIS 430 −8.350−1.912 −8.660 0.00 0.00 0.396 9.82 4.00 ATOM 1682 O HIS 430 −9.312−1.238 −8.302 0.00 0.00 −0.396 8.17 −17.40 ATOM 1683 CB HIS 430 −7.503−3.356 −6.867 0.00 0.00 −0.106 12.77 4.00 ATOM 1684 HB1 HIS 430 −8.216−3.198 −6.058 0.00 0.00 0.053 0.00 0.00 ATOM 1685 HB2 HIS 430 −6.754−2.565 −6.830 0.00 0.00 0.053 0.00 0.00 ATOM 1686 CG HIS 430 −6.816−4.677 −6.649 0.00 0.00 0.241 7.26 0.60 ATOM 1687 ND1 HIS 430 −7.466−5.879 −6.472 0.00 0.00 −0.481 9.25 −17.40 ATOM 1688 CD2 HIS 430 −5.486−4.968 −6.613 0.00 0.00 −0.177 10.80 0.60 ATOM 1689 HD2 HIS 430 −4.688−4.234 −6.723 0.00 0.00 0.127 0.00 0.00 ATOM 1690 CE1 HIS 430 −6.505−6.828 −6.338 0.00 0.00 0.064 10.80 0.60 ATOM 1691 HE1 HIS 430 −6.714−7.886 −6.183 0.00 0.00 0.127 0.00 0.00 ATOM 1692 NE2 HIS 430 −5.287−6.323 −6.417 0.00 0.00 −0.292 9.25 −17.40 ATOM 1693 HE2 HIS 430 −4.390−6.825 −6.348 0.00 0.00 0.393 0.00 0.00 ATOM 1694 N LEU 431 −7.384−1.383 −9.429 0.00 0.00 −0.650 9.00 −17.40 ATOM 1695 HN LEU 431 −6.649−1.981 −9.833 0.00 0.00 0.439 0.00 0.00 ATOM 1696 CA LEU 431 −7.3940.035 −9.678 0.00 0.00 0.158 9.40 4.00 ATOM 1697 HA LEU 431 −7.813 0.606−8.849 0.00 0.00 0.053 0.00 0.00 ATOM 1698 C LEU 431 −3.201 0.406−10.885 0.00 0.00 0.396 9.82 4.00 ATOM 1699 O LEU 431 −8.345 −0.364−11.335 0.00 0.00 −0.396 8.17 −17.40 ATOM 1700 CB LEU 431 −5.978 0.591−9.892 0.00 0.00 −0.106 12.77 4.00 ATOM 1701 HB1 LEU 431 −5.986 1.677−9.990 0.00 0.00 0.053 0.00 0.00 ATOM 1702 HB2 LEU 431 −5.522 0.186−10.795 0.00 0.00 0.053 0.00 0.00 ATOM 1703 CG LEU 431 −5.051 0.243−8.713 0.00 0.00 −0.053 9.40 4.00 ATOM 1704 HG LEU 431 −4.842 −0.825−8.652 0.00 0.00 0.053 0.00 0.00 ATOM 1705 CD1 LEU 431 −3.693 0.947−8.813 0.00 0.00 −0.159 16.15 4.00 ATOM 1706 HD11 LEU 431 −3.075 0.669−7.959 0.00 0.00 0.053 0.00 0.00 ATOM 1707 HD12 LEU 431 −3.194 0.646−9.734 0.00 0.00 0.053 0.00 0.00 ATOM 1708 HD13 LEU 431 −3.842 2.027−8.817 0.00 0.00 0.053 0.00 0.00 ATOM 1709 CD2 LEU 431 −5.745 0.497−7.370 0.00 0.00 −0.159 16.15 4.00 ATOM 1710 HD21 LEU 431 −5.066 0.242−6.556 0.00 0.00 0.053 0.00 0.00 ATOM 1711 HD22 LEU 431 −6.021 1.549−7.296 0.00 0.00 0.053 0.00 0.00 ATOM 1712 HD23 LEU 431 −6.641 −0.119−7.301 0.00 0.00 0.053 0.00 0.00 ATOM 1713 N ASN 432 −8.776 1.630−10.845 0.00 0.00 −0.650 9.00 −17.40 ATOM 1714 HN ASN 432 −8.706 2.182−9.978 0.00 0.00 0.439 0.00 0.00 ATOM 1715 CA ASN 432 −9.479 2.187−11.964 0.00 0.00 0.158 9.40 4.00 ATOM 1716 HA ASN 432 −9.819 1.315−12.523 0.00 0.00 0.053 0.00 0.00 ATOM 1717 C ASN 432 −8.451 3.003−12.666 0.00 0.00 0.396 9.82 4.00 ATOM 1718 O ASN 432 −7.267 2.865−12.382 0.00 0.00 −0.396 8.17 −17.40 ATOM 1719 CB ASN 432 −10.613 3.156−11.593 0.00 0.00 −0.106 12.77 4.00 ATOM 1720 HB1 ASN 432 −10.952 3.662−12.497 0.00 0.00 0.053 0.00 0.00 ATOM 1721 HB2 ASN 432 −10.232 3.883−10.876 0.00 0.00 0.053 0.00 0.00 ATOM 1722 CG ASN 432 −11.752 2.363−10.979 0.00 0.00 0.396 9.82 4.00 ATOM 1723 OD1 ASN 432 −11.654 1.151−10.791 0.00 0.00 −0.396 8.17 −17.40 ATOM 1724 ND2 ASN 432 −12.871 3.069−10.669 0.00 0.00 −0.879 13.25 −17.40 ATOM 1725 HD21 ASN 432 −12.9054.083 −10.845 0.00 0.00 0.439 0.00 0.00 ATOM 1726 HD22 ASN 432 −13.6852.590 −10.258 0.00 0.00 0.439 0.00 0.00 ATOM 1727 N SER 433 −8.850 3.869−13.615 0.00 0.00 −0.650 9.00 −17.40 ATOM 1728 HN SER 433 −9.844 3.957−13.872 0.00 0.00 0.439 0.00 0.00 ATOM 1729 CA SER 433 −7.844 4.665−14.257 0.00 0.00 0.158 9.40 4.00 ATOM 1730 HA SER 433 −6.992 4.740−13.582 0.00 0.00 0.053 0.00 0.00 ATOM 1731 C SER 433 −8.427 6.014−14.531 0.00 0.00 0.396 9.82 4.00 ATOM 1732 O SER 433 −9.642 6.196−14.494 0.00 0.00 −0.396 8.17 −17.40 ATOM 1733 CB SER 433 −7.380 4.094−15.607 0.00 0.00 0.007 12.77 4.00 ATOM 1734 HB1 SER 433 −7.029 3.070−15.479 0.00 0.00 0.053 0.00 0.00 ATOM 1735 HB2 SER 433 −6.566 4.698−16.008 0.00 0.00 0.053 0.00 0.00 ATOM 1736 OG SER 433 −8.457 4.099−16.534 0.00 0.00 −0.537 11.04 −17.40 ATOM 1737 HG SER 433 −8.714 5.071−16.757 0.00 0.00 0.424 0.00 0.00 ATOM 1738 N SER 434 −7.549 7.001−14.805 0.00 0.00 −0.650 9.00 −17.40 ATOM 1739 HN SER 434 −6.541 6.787−14.800 0.00 0.00 0.439 0.00 0.00 ATOM 1740 CA SER 434 −7.974 8.341−15.104 0.00 0.00 0.158 9.40 4.00 ATOM 1741 HA SER 434 −9.061 8.314−15.179 0.00 0.00 0.053 0.00 0.00 ATOM 1742 C SER 434 −7.328 8.716−16.400 0.00 0.00 0.396 9.82 4.00 ATOM 1743 O SER 434 −7.362 7.952−17.362 0.00 0.00 −0.396 8.17 −17.40 ATOM 1744 CB SER 434 −7.545 9.377−14.051 0.00 0.00 0.007 12.77 4.00 ATOM 1745 HB1 SER 434 −7.783 10.382−14.400 0.00 0.00 0.053 0.00 0.00 ATOM 1746 HB2 SER 434 −6.471 9.307−13.876 0.00 0.00 0.053 0.00 0.00 ATOM 1747 OG SER 434 −8.229 9.138−12.829 0.00 0.00 −0.537 11.04 −17.40 ATOM 1748 HG SER 434 −8.558 10.033−12.438 0.00 0.00 0.424 0.00 0.00 ATOM 1749 N ASP 435 −6.709 9.918−16.451 0.00 0.00 −0.650 9.00 −17.40 ATOM 1750 HN ASP 435 −6.730 10.496−15.598 0.00 0.00 0.439 0.00 0.00 ATOM 1751 CA ASP 435 −6.022 10.459−17.598 0.00 0.00 0.158 9.40 4.00 ATOM 1752 HA ASP 435 −6.636 10.218−18.466 0.00 0.00 0.053 0.00 0.00 ATOM 1753 C ASP 435 −4.684 9.789−17.643 0.00 0.00 0.396 9.82 4.00 ATOM 1754 O ASP 435 −3.700 10.361−18.108 0.00 0.00 −0.396 8.17 −17.40 ATOM 1755 CB ASP 435 −5.705 11.946−17.387 0.00 0.00 −0.336 12.77 4.00 ATOM 1756 HB1 ASP 435 −5.225 12.302−18.299 0.00 0.00 0.053 0.00 0.00 ATOM 1757 HB2 ASP 435 −5.039 12.011−16.527 0.00 0.00 0.053 0.00 0.00 ATOM 1758 CG ASP 435 −7.023 12.648−17.133 0.00 0.00 0.297 9.82 4.00 ATOM 1759 CD1 ASP 435 −7.651 13.088−18.130 0.00 0.00 −0.534 8.17 −18.95 ATOM 1760 OD2 ASP 435 −7.419 12.749−15.940 0.00 0.00 −0.534 8.17 −18.95 ATOM 1761 N ILE 436 −4.644 8.537−17.167 0.00 0.00 −0.650 9.00 −17.40 ATOM 1762 HN ILE 436 −5.545 8.085−16.956 0.00 0.00 0.439 0.00 0.00 ATOM 1763 CA ILE 436 −3.462 7.776−16.927 0.00 0.00 0.158 9.40 4.00 ATOM 1764 HA ILE 436 −2.796 8.366−16.297 0.00 0.00 0.053 0.00 0.00 ATOM 1765 C ILE 436 −2.713 7.411−18.161 0.00 0.00 0.396 9.82 4.00 ATOM 1766 O ILE 436 −1.485 7.427−18.144 0.00 0.00 −0.396 8.17 −17.40 ATOM 1767 CB ILE 436 −3.750 6.501−16.174 0.00 0.00 −0.053 9.40 4.00 ATOM 1768 HB ILE 436 −2.798 5.984−16.051 0.00 0.00 0.053 0.00 0.00 ATOM 1769 CG1 ILE 436 −4.635 5.518−16.971 0.00 0.00 −0.106 12.77 4.00 ATOM 1770 HG11 ILE 436 −5.373 6.098−17.525 0.00 0.00 0.053 0.00 0.00 ATOM 1771 HG12 ILE 436 −5.123 4.849−16.262 0.00 0.00 0.053 0.00 0.00 ATOM 1772 CG2 ILE 436 −4.361 6.908−14.824 0.00 0.00 −0.159 16.15 4.00 ATOM 1773 HG21 ILE 436 −4.587 6.014−14.242 0.00 0.00 0.053 0.00 0.00 ATOM 1774 HG22 ILE 436 −3.652 7.528−14.276 0.00 0.00 0.053 0.00 0.00 ATOM 1775 HG23 ILE 436 −5.279 7.471−14.995 0.00 0.00 0.053 0.00 0.00 ATOM 1776 CD1 ILE 436 −3.885 4.647−17.981 0.00 0.00 −0.159 16.15 4.00 ATOM 1777 HD11 ILE 436 −4.591 3.991−18.490 0.00 0.00 0.053 0.00 0.00 ATOM 1778 HD12 ILE 436 −3.389 5.284−18.713 0.00 0.00 0.053 0.00 0.00 ATOM 1779 HD13 ILE 436 −3.141 4.045−17.460 0.00 0.00 0.053 0.00 0.00 ATOM 1780 N HIS 437 −3.407 7.102−19.267 0.00 0.00 −0.650 9.00 −17.40 ATOM 1781 HN HIS 437 −4.411 7.315−19.349 0.00 0.00 0.439 0.00 0.00 ATOM 1782 CA HIS 437 −2.690 6.464−20.328 0.00 0.00 0.158 9.40 4.00 ATOM 1783 HA HIS 437 −2.295 5.520−19.952 0.00 0.00 0.053 0.00 0.00 ATOM 1784 C HIS 437 −1.545 7.245−20.865 0.00 0.00 0.396 9.82 4.00 ATOM 1785 O HIS 437 −1.487 8.471−20.791 0.00 0.00 −0.396 8.17 −17.40 ATOM 1786 CB HIS 437 −3.562 5.966−21.496 0.00 0.00 −0.106 12.77 4.00 ATOM 1787 HB1 HIS 437 −2.967 5.687−22.365 0.00 0.00 0.053 0.00 0.00 ATOM 1788 HB2 HIS 437 −4.270 6.723−21.834 0.00 0.00 0.053 0.00 0.00 ATOM 1789 CG HIS 437 −4.372 4.757−21.125 0.00 0.00 0.241 7.26 0.60 ATOM 1790 ND1 HIS 437 −3.821 3.506−20.957 0.00 0.00 −0.481 9.25 −17.40 ATOM 1791 CD2 HIS 437 −5.701 4.614−20.871 0.00 0.00 −0.177 10.80 0.60 ATOM 1792 HD2 HIS 437 −6.433 5.420−20.920 0.00 0.00 0.127 0.00 0.00 ATOM 1793 CE1 HIS 437 −4.834 2.676−20.606 0.00 0.00 0.064 10.80 0.60 ATOM 1794 HE1 HIS 437 −4.705 1.613−20.401 0.00 0.00 0.127 0.00 0.00 ATOM 1795 NE2 HIS 437 −5.995 3.302−20.541 0.00 0.00 −0.292 9.25 −17.40 ATOM 1796 HE2 HIS 437 −6.913 2.903−20.299 0.00 0.00 0.393 0.00 0.00 ATOM 1797 N HIS 438 −0.531 6.475−21.307 0.00 0.00 −0.650 9.00 −17.40 ATOM 1798 HN HIS 438 −0.577 5.462−21.128 0.00 0.00 0.439 0.00 0.00 ATOM 1799 CA HIS 438 0.603 6.982−22.009 0.00 0.00 0.158 9.40 4.00 ATOM 1800 HA HIS 438 0.962 7.906−21.555 0.00 0.00 0.053 0.00 0.00 ATOM 1801 C HIS 438 0.090 7.211−23.388 0.00 0.00 0.396 9.82 4.00 ATOM 1802 O HIS 438 0.412 8.198−24.041 0.00 0.00 −0.396 8.17 −17.40 ATOM 1803 CB HIS 438 1.749 5.962−22.085 0.00 0.00 −0.106 12.77 4.00 ATOM 1804 HB1 HIS 438 1.380 5.078−22.605 0.00 0.00 0.053 0.00 0.00 ATOM 1805 HB2 HIS 438 2.050 5.716−21.067 0.00 0.00 0.053 0.00 0.00 ATOM 1806 CG HIS 438 2.975 6.426−22.811 0.00 0.00 0.241 7.26 0.60 ATOM 1807 ND1 HIS 438 4.151 6.805−22.199 0.00 0.00 −0.481 9.25 −17.40 ATOM 1808 CD2 HIS 438 3.201 6.538−24.147 0.00 0.00 −0.177 10.80 0.60 ATOM 1809 HD2 HIS 438 2.467 6.314−24.921 0.00 0.00 0.127 0.00 0.00 ATOM 1810 CE1 HIS 438 5.021 7.125−23.190 0.00 0.00 0.064 10.80 0.60 ATOM 1811 HE1 HIS 438 6.041 7.467−23.016 0.00 0.00 0.127 0.00 0.00 ATOM 1812 NE2 HIS 438 4.490 6.975−24.389 0.00 0.00 −0.292 9.25 −17.40 ATOM 1813 HE2 HIS 438 4.936 7.146−25.301 0.00 0.00 0.393 0.00 0.00 ATOM 1814 N ILE 439 −0.757 6.283−23.870 0.00 0.00 −0.650 9.00 −17.40 ATOM 1815 HN ILE 439 −0.980 5.434−23.330 0.00 0.00 0.439 0.00 0.00 ATOM 1816 CA ILE 439 −1.336 6.513−25.152 0.00 0.00 0.158 9.40 4.00 ATOM 1817 HA ILE 439 −0.567 6.655−25.912 0.00 0.00 0.053 0.00 0.00 ATOM 1818 C ILE 439 −2.138 7.745−24.933 0.00 0.00 0.396 9.82 4.00 ATOM 1819 O ILE 439 −2.254 8.603−25.807 0.00 0.00 −0.396 8.17 −17.40 ATOM 1820 CB ILE 439 −2.289 5.445−25.604 0.00 0.00 −0.053 9.40 4.00 ATOM 1821 HB ILE 439 −3.101 5.446−24.877 0.00 0.00 0.053 0.00 0.00 ATOM 1822 CG1 ILE 439 −1.629 4.054−25.598 0.00 0.00 −0.106 12.77 4.00 ATOM 1823 HG11 ILE 439 −0.703 4.113−26.170 0.00 0.00 0.053 0.00 0.00 ATOM 1824 HG12 ILE 439 −2.320 3.346−26.056 0.00 0.00 0.053 0.00 0.00 ATOM 1825 CG2 ILE 439 −2.745 5.862−27.011 0.00 0.00 −0.159 16.15 4.00 ATOM 1826 HG21 ILE 439 −3.445 5.123−27.401 0.00 0.00 0.053 0.00 0.00 ATOM 1827 HG22 ILE 439 −3.235 6.834−26.961 0.00 0.00 0.053 0.00 0.00 ATOM 1828 HG23 ILE 439 −1.879 5.925−27.670 0.00 0.00 0.053 0.00 0.00 ATOM 1829 CD1 ILE 439 −1.280 3.524−24.208 0.00 0.00 −0.159 16.15 4.00 ATOM 1830 HD11 ILE 439 −0.820 2.540−24.299 0.00 0.00 0.053 0.00 0.00 ATOM 1831 HD12 ILE 439 −0.583 4.207−23.723 0.00 0.00 0.053 0.00 0.00 ATOM 1832 HD13 ILE 439 −2.188 3.446−23.610 0.00 0.00 0.053 0.00 0.00 ATOM 1833 N ASN 440 −2.698 7.844−23.713 0.00 0.00 −0.650 9.00 −17.40 ATOM 1834 HN ASN 440 −2.585 7.066−23.047 0.00 0.00 0.439 0.00 0.00 ATOM 1835 CA ASN 440 −3.443 8.992−23.314 0.00 0.00 0.158 9.40 4.00 ATOM 1836 HA ASN 440 −3.988 9.317−24.200 0.00 0.00 0.053 0.00 0.00 ATOM 1837 C ASN 440 −2.435 9.994−22.854 0.00 0.00 0.396 9.82 4.00 ATOM 1838 O ASN 440 −1.247 9.894−23.155 0.00 0.00 −0.396 8.17 −17.40 ATOM 1839 CB ASN 440 −4.419 8.716−22.155 0.00 0.00 −0.106 12.77 4.00 ATOM 1840 HB1 ASN 440 −3.886 8.706−21.204 0.00 0.00 0.053 0.00 0.00 ATOM 1841 HB2 ASN 440 −4.905 7.750−22.290 0.00 0.00 0.053 0.00 0.00 ATOM 1842 CG ASN 440 −5.496 9.799−22.097 0.00 0.00 0.396 9.82 4.00 ATOM 1843 OD1 ASN 440 −6.254 9.866−21.129 0.00 0.00 −0.396 8.17 −17.40 ATOM 1844 ND2 ASN 440 −5.579 10.657−23.149 0.00 0.00 −0.879 13.25 −17.40 ATOM 1845 HD21 ASN 440 −4.92510.567 −23.940 0.00 0.00 0.439 0.00 0.00 ATOM 1846 HD22 ASN 440 −6.29611.397 −23.155 0.00 0.00 0.439 0.00 0.00 ATOM 1847 N GLU 441 −2.90411.004 −22.114 0.00 0.00 −0.650 9.00 −17.40 ATOM 1848 HN GLU 441 −3.88810.976 −21.811 0.00 0.00 0.439 0.00 0.00 ATOM 1849 CA GLU 441 −2.09912.125 −21.723 0.00 0.00 0.158 9.40 4.00 ATOM 1850 HA GLU 441 −1.60212.499 −22.618 0.00 0.00 0.053 0.00 0.00 ATOM 1851 C GLU 441 −1.01411.887 −20.700 0.00 0.00 0.396 9.82 4.00 ATOM 1852 O GLU 441 0.15312.158 −20.978 0.00 0.00 −0.396 8.17 −17.40 ATOM 1853 CB GLU 441 −3.00113.248 −21.188 0.00 0.00 −0.106 12.77 4.00 ATOM 1854 HB1 GLU 441 −3.74413.561 −21.921 0.00 0.00 0.053 0.00 0.00 ATOM 1855 HB2 GLU 441 −2.43214.138 −20.919 0.00 0.00 0.053 0.00 0.00 ATOM 1856 CG GLU 441 −3.77012.821 −19.936 0.00 0.00 −0.336 12.77 4.00 ATOM 1857 HG1 GLU 441 −3.21813.176 −19.066 0.00 0.00 0.053 0.00 0.00 ATOM 1858 HG2 GLU 441 −3.83711.733 −19.938 0.00 0.00 0.053 0.00 0.00 ATOM 1859 CD GLU 441 −5.15113.451 −19.998 0.00 0.00 0.297 9.82 4.00 ATOM 1860 OE1 GLU 441 −5.88913.099 −20.956 0.00 0.00 −0.534 8.17 −18.95 ATOM 1861 OE2 GLU 441 −5.49514.269 −19.103 0.00 0.00 −0.534 8.17 −18.95 ATOM 1862 N ILE 442 −1.34311.353 −19.503 0.00 0.00 −0.650 9.00 −17.40 ATOM 1863 HN ILE 442 −2.25810.902 −19.363 0.00 0.00 0.439 0.00 0.00 ATOM 1864 CA ILE 442 −0.38411.427 −18.422 0.00 0.00 0.158 9.40 4.00 ATOM 1865 HA ILE 442 −0.08412.470 −18.316 0.00 0.00 0.053 0.00 0.00 ATOM 1866 C ILE 442 0.87010.631 −18.583 0.00 0.00 0.396 9.82 4.00 ATOM 1867 O ILE 442 1.96511.191 −18.522 0.00 0.00 −0.396 8.17 −17.40 ATOM 1868 CB ILE 442 −0.94211.031 −17.085 0.00 0.00 −0.053 9.40 4.00 ATOM 1869 HB ILE 442 −1.41610.057 −17.206 0.00 0.00 0.053 0.00 0.00 ATOM 1870 CG1 ILE 442 −2.05411.992 −16.638 0.00 0.00 −0.106 12.77 4.00 ATOM 1871 HG11 ILE 442 −2.82112.146 −17.397 0.00 0.00 0.053 0.00 0.00 ATOM 1872 HG12 ILE 442 −1.68812.988 −16.390 0.00 0.00 0.053 0.00 0.00 ATOM 1873 CG2 ILE 442 0.23510.966 −16.097 0.00 0.00 −0.159 16.15 4.00 ATOM 1874 HG21 ILE 442 −0.13310.680 −15.111 0.00 0.00 0.053 0.00 0.00 ATOM 1875 HG22 ILE 442 0.95910.228 −16.442 0.00 0.00 0.053 0.00 0.00 ATOM 1876 HG23 ILE 442 0.71411.943 −16.036 0.00 0.00 0.053 0.00 0.00 ATOM 1877 CD1 ILE 442 −2.80311.513 −15.394 0.00 0.00 −0.159 16.15 4.00 ATOM 1878 HD11 ILE 442 −3.57412.237 −15.132 0.00 0.00 0.053 0.00 0.00 ATOM 1879 HD12 ILE 442 −3.26610.547 −15.597 0.00 0.00 0.053 0.00 0.00 ATOM 1880 HD13 ILE 442 −2.10311.412 −14.564 0.00 0.00 0.053 0.00 0.00 ATOM 1881 N LYS 443 0.767 9.311−18.809 0.00 0.00 −0.650 9.00 −17.40 ATOM 1882 HN LYS 443 −0.138 8.869−19.026 0.00 0.00 0.439 0.00 0.00 ATOM 1883 CA LYS 443 1.978 8.548−18.734 0.00 0.00 0.158 9.40 4.00 ATOM 1884 HA LYS 443 2.491 8.698−17.784 0.00 0.00 0.053 0.00 0.00 ATOM 1885 C LYS 443 2.933 8.923−19.813 0.00 0.00 0.396 9.82 4.00 ATOM 1886 O LYS 443 4.137 8.994−19.578 0.00 0.00 −0.396 8.17 −17.40 ATOM 1887 CB LYS 443 1.780 7.027−18.740 0.00 0.00 −0.106 12.77 4.00 ATOM 1888 HB1 LYS 443 1.427 6.682−19.712 0.00 0.00 0.053 0.00 0.00 ATOM 1889 HB2 LYS 443 1.047 6.725−17.992 0.00 0.00 0.053 0.00 0.00 ATOM 1890 CG LYS 443 3.090 6.302−18.433 0.00 0.00 −0.106 12.77 4.00 ATOM 1891 HG1 LYS 443 3.760 6.886−17.803 0.00 0.00 0.053 0.00 0.00 ATOM 1892 HG2 LYS 443 3.661 6.060−19.330 0.00 0.00 0.053 0.00 0.00 ATOM 1893 CD LYS 443 2.879 4.979−17.703 0.00 0.00 −0.106 12.77 4.00 ATOM 1894 HD1 LYS 443 3.828 4.493−17.478 0.00 0.00 0.053 0.00 0.00 ATOM 1895 HD2 LYS 443 2.289 4.284−18.301 0.00 0.00 0.053 0.00 0.00 ATOM 1896 CE LYS 443 2.142 5.184−16.376 0.00 0.00 0.099 12.77 4.00 ATOM 1897 HE1 LYS 443 2.337 4.344−15.709 0.00 0.00 0.053 0.00 0.00 ATOM 1898 HE2 LYS 443 1.069 5.254−16.554 0.00 0.00 0.053 0.00 0.00 ATOM 1899 NZ LYS 443 2.607 6.434−15.727 0.00 0.00 −0.045 13.25 −39.20 ATOM 1900 HZ1 LYS 443 2.107 6.565−14.836 0.00 0.00 0.280 0.00 0.00 ATOM 1901 HZ2 LYS 443 3.619 6.372−15.547 0.00 0.00 0.280 0.00 0.00 ATOM 1902 HZ3 LYS 443 2.418 7.234−16.347 0.00 0.00 0.280 0.00 0.00 ATOM 1903 N ARG 444 2.437 9.161−21.035 0.00 0.00 −0.650 9.00 −17.40 ATOM 1904 HN ARG 444 1.428 9.078−21.222 0.00 0.00 0.439 0.00 0.00 ATOM 1905 CA ARG 444 3.349 9.533−22.072 0.00 0.00 0.158 9.40 4.00 ATOM 1906 HA ARG 444 4.146 8.790−22.093 0.00 0.00 0.053 0.00 0.00 ATOM 1907 C ARG 444 3.882 10.889−21.742 0.00 0.00 0.396 9.82 4.00 ATOM 1908 O ARG 444 4.992 11.246−22.140 0.00 0.00 −0.396 8.17 −17.40 ATOM 1909 CB ARG 444 2.720 9.503−23.463 0.00 0.00 −0.106 12.77 4.00 ATOM 1910 HB1 ARG 444 2.006 10.325−23.522 0.00 0.00 0.053 0.00 0.00 ATOM 1911 HB2 ARG 444 2.223 8.540−23.581 0.00 0.00 0.053 0.00 0.00 ATOM 1912 CG ARG 444 3.671 9.658−24.651 0.00 0.00 −0.106 12.77 4.00 ATOM 1913 HG1 ARG 444 4.241 8.740−24.795 0.00 0.00 0.053 0.00 0.00 ATOM 1914 HG2 ARG 444 4.364 10.479−24.469 0.00 0.00 0.053 0.00 0.00 ATOM 1915 CD ARG 444 2.874 9.953−25.925 0.00 0.00 0.374 12.77 4.00 ATOM 1916 HD1 ARG 444 2.078 10.656−25.680 0.00 0.00 0.053 0.00 0.00 ATOM 1917 HD2 ARG 444 2.455 9.017−26.295 0.00 0.00 0.053 0.00 0.00 ATOM 1918 NE ARG 444 3.795 10.543−26.931 0.00 0.00 −0.819 9.00 −24.67 ATOM 1919 HE ARG 444 4.292 11.424−26.739 0.00 0.00 0.407 0.00 0.00 ATOM 1920 CZ ARG 444 3.965 9.890−28.111 0.00 0.00 0.796 6.95 4.00 ATOM 1921 NH1 ARG 444 3.315 8.704−28.296 0.00 0.00 −0.746 9.00 −24.67 ATOM 1922 HH11 ARG 444 3.426 8.188−29.181 0.00 0.00 0.407 0.00 0.00 ATOM 1923 HH12 ARG 444 2.713 8.325−27.551 0.00 0.00 0.407 0.00 0.00 ATOM 1924 NH2 ARG 444 4.786 10.403−29.075 0.00 0.00 −0.746 9.00 −24.67 ATOM 1925 HH21 ARG 444 4.909 9.902−29.966 0.00 0.00 0.407 0.00 0.00 ATOM 1926 HH22 ARG 444 5.281 11.291−28.910 0.00 0.00 0.407 0.00 0.00 ATOM 1927 N GLN 445 3.085 11.690−21.006 0.00 0.00 −0.650 9.00 −17.40 ATOM 1928 HN GLN 445 2.149 11.367−20.722 0.00 0.00 0.439 0.00 0.00 ATOM 1929 CA GLN 445 3.542 12.989−20.620 0.00 0.00 0.158 9.40 4.00 ATOM 1930 HA GLN 445 3.674 13.576−21.529 0.00 0.00 0.053 0.00 0.00 ATOM 1931 C GLN 445 4.835 12.816−19.895 0.00 0.00 0.396 9.82 4.00 ATOM 1932 O GLN 445 5.880 13.141−20.453 0.00 0.00 −0.396 8.17 −17.40 ATOM 1933 CB GLN 445 2.557 13.669−19.651 0.00 0.00 −0.106 12.77 4.00 ATOM 1934 HB1 GLN 445 2.453 13.037−18.769 0.00 0.00 0.053 0.00 0.00 ATOM 1935 HB2 GLN 445 1.599 13.780−20.159 0.00 0.00 0.053 0.00 0.00 ATOM 1936 CG GLN 445 2.996 15.053−19.180 0.00 0.00 −0.106 12.77 4.00 ATOM 1937 HG1 GLN 445 3.101 15.675−20.069 0.00 0.00 0.053 0.00 0.00 ATOM 1938 HG2 GLN 445 3.946 14.927−18.660 0.00 0.00 0.053 0.00 0.00 ATOM 1939 CD GLN 445 1.910 15.573−18.253 0.00 0.00 0.396 9.82 4.00 ATOM 1940 OE1 GLN 445 1.714 15.071−17.145 0.00 0.00 −0.396 8.17 −17.40 ATOM 1941 NE2 GLN 445 1.165 16.604−18.729 0.00 0.00 −0.879 13.25 −17.40 ATOM 1942 HE21 GLN 445 1.36216.995 −19.661 0.00 0.00 0.439 0.00 0.00 ATOM 1943 HE22 GLN 445 0.40316.995 −18.158 0.00 0.00 0.439 0.00 0.00 ATOM 1944 N ASN 446 4.77812.157 −18.714 0.00 0.00 −0.650 9.00 −17.40 ATOM 1945 HN ASN 446 3.87511.724 −18.472 0.00 0.00 0.439 0.00 0.00 ATOM 1946 CA ASN 446 5.84811.996 −17.758 0.00 0.00 0.158 9.40 4.00 ATOM 1947 HA ASN 446 6.28512.957 −17.488 0.00 0.00 0.053 0.00 0.00 ATOM 1948 C ASN 446 6.94311.140 −18.308 0.00 0.00 0.396 9.82 4.00 ATOM 1949 O ASN 446 8.06511.181 −17.803 0.00 0.00 −0.396 8.17 −17.40 ATOM 1950 CB ASN 446 5.43011.333 −16.430 0.00 0.00 −0.106 12.77 4.00 ATOM 1951 HB1 ASN 446 4.46611.732 −16.114 0.00 0.00 0.053 0.00 0.00 ATOM 1952 HB2 ASN 446 6.18011.545 −15.668 0.00 0.00 0.053 0.00 0.00 ATOM 1953 CG ASN 446 5.3189.825 −16.630 0.00 0.00 0.396 9.82 4.00 ATOM 1954 OD1 ASN 446 4.2959.281 −17.043 0.00 0.00 −0.396 8.17 −17.40 ATOM 1955 ND2 ASN 446 6.4339.110 −16.319 0.00 0.00 −0.879 13.25 −17.40 ATOM 1956 HD21 ASN 446 7.2759.593 −15.975 0.00 0.00 0.439 0.00 0.00 ATOM 1957 HD22 ASN 446 6.4358.086 −16.427 0.00 0.00 0.439 0.00 0.00 ATOM 1958 N GLN 447 6.639 10.336−19.343 0.00 0.00 −0.650 9.00 −17.40 ATOM 1959 HN GLN 447 5.690 10.386−19.739 0.00 0.00 0.439 0.00 0.00 ATOM 1960 CA GLN 447 7.571 9.414−19.921 0.00 0.00 0.158 9.40 4.00 ATOM 1961 HA GLN 447 7.753 8.620−19.196 0.00 0.00 0.053 0.00 0.00 ATOM 1962 C GLN 447 8.827 10.157−20.222 0.00 0.00 0.396 9.82 4.00 ATOM 1963 O GLN 447 9.915 9.620−20.067 0.00 0.00 −0.396 8.17 −17.40 ATOM 1964 CB GLN 447 7.050 8.836−21.252 0.00 0.00 −0.106 12.77 4.00 ATOM 1965 HB1 GLN 447 6.787 9.669−21.904 0.00 0.00 0.053 0.00 0.00 ATOM 1966 HB2 GLN 447 6.175 8.223−21.037 0.00 0.00 0.053 0.00 0.00 ATOM 1967 CG GLN 447 8.052 7.957−22.009 0.00 0.00 −0.106 12.77 4.00 ATOM 1968 HG1 GLN 447 7.537 7.109−22.460 0.00 0.00 0.053 0.00 0.00 ATOM 1969 HG2 GLN 447 8.813 7.585−21.323 0.00 0.00 0.053 0.00 0.00 ATOM 1970 CD GLN 447 8.731 8.771−23.113 0.00 0.00 0.396 9.82 4.00 ATOM 1971 OE1 GLN 447 9.219 9.883−22.915 0.00 0.00 −0.396 8.17 −17.40 ATOM 1972 NE2 GLN 447 8.761 8.189−24.341 0.00 0.00 −0.879 13.25 −17.40 ATOM 1973 HE21 GLN 447 8.345 7.257−24.479 0.00 0.00 0.439 0.00 0.00 ATOM 1974 HE22 GLN 447 9.200 8.680−25.133 0.00 0.00 0.439 0.00 0.00 ATOM 1975 N SER 448 8.743 11.419−20.664 0.00 0.00 −0.650 9.00 −17.40 ATOM 1976 HN SER 448 7.832 11.887−20.776 0.00 0.00 0.439 0.00 0.00 ATOM 1977 CA SER 448 9.967 12.093−20.975 0.00 0.00 0.158 9.40 4.00 ATOM 1978 HA SER 448 10.522 11.537−21.731 0.00 0.00 0.053 0.00 0.00 ATOM 1979 C SER 448 10.820 12.215−19.744 0.00 0.00 0.396 9.82 4.00 ATOM 1980 O SER 448 12.033 12.030−19.814 0.00 0.00 −0.396 8.17 −17.40 ATOM 1981 CB SER 448 9.747 13.501−21.554 0.00 0.00 0.007 12.77 4.00 ATOM 1982 HB1 SER 448 10.705 14.010−21.660 0.00 0.00 0.053 0.00 0.00 ATOM 1983 HB2 SER 448 9.107 14.078−20.887 0.00 0.00 0.053 0.00 0.00 ATOM 1984 OG SER 448 9.127 13.405−22.828 0.00 0.00 −0.537 11.04 −17.40 ATOM 1985 HG SER 448 8.911 14.350−23.177 0.00 0.00 0.424 0.00 0.00 ATOM 1986 N LEU 449 10.231 12.546−18.578 0.00 0.00 −0.650 9.00 −17.40 ATOM 1987 HN LEU 449 9.212 12.686−18.521 0.00 0.00 0.439 0.00 0.00 ATOM 1988 CA LEU 449 11.062 12.698−17.416 0.00 0.00 0.158 9.40 4.00 ATOM 1989 HA LEU 449 11.854 13.426−17.594 0.00 0.00 0.053 0.00 0.00 ATOM 1990 C LEU 449 11.708 11.397−17.042 0.00 0.00 0.396 9.82 4.00 ATOM 1991 O LEU 449 12.931 11.322−16.932 0.00 0.00 −0.396 8.17 −17.40 ATOM 1992 CB LEU 449 10.291 13.206−16.182 0.00 0.00 −0.106 12.77 4.00 ATOM 1993 HB1 LEU 449 9.479 12.510−15.974 0.00 0.00 0.053 0.00 0.00 ATOM 1994 HB2 LEU 449 9.897 14.197−16.407 0.00 0.00 0.053 0.00 0.00 ATOM 1995 CG LEU 449 11.151 13.320−14.907 0.00 0.00 −0.053 9.40 4.00 ATOM 1996 HG LEU 449 11.542 12.351−14.596 0.00 0.00 0.053 0.00 0.00 ATOM 1997 CD1 LEU 449 12.357 14.249−15.115 0.00 0.00 −0.159 16.15 4.00 ATOM 1998 HD11 LEU 449 12.938 14.303−14.194 0.00 0.00 0.053 0.00 0.00 ATOM 1999 HD12 LEU 449 12.983 13.858−15.917 0.00 0.00 0.053 0.00 0.00 ATOM 2000 HD13 LEU 449 12.007 15.246−15.382 0.00 0.00 0.053 0.00 0.00 ATOM 2001 CD2 LEU 449 10.297 13.742−13.701 0.00 0.00 −0.159 16.15 4.00 ATOM 2002 HD21 LEU 449 10.929 13.815−12.816 0.00 0.00 0.053 0.00 0.00 ATOM 2003 HD22 LEU 449 9.839 14.711−13.901 0.00 0.00 0.053 0.00 0.00 ATOM 2004 HD23 LEU 449 9.517 13.000−13.530 0.00 0.00 0.053 0.00 0.00 ATOM 2005 N VAL 450 10.905 10.331−16.843 0.00 0.00 −0.650 9.00 −17.40 ATOM 2006 HN VAL 450 9.891 10.418−17.000 0.00 0.00 0.439 0.00 0.00 ATOM 2007 CA VAL 450 11.457 9.073−16.413 0.00 0.00 0.158 9.40 4.00 ATOM 2008 HA VAL 450 12.108 9.204−15.548 0.00 0.00 0.053 0.00 0.00 ATOM 2009 C VAL 450 12.266 8.438−17.501 0.00 0.00 0.396 9.82 4.00 ATOM 2010 O VAL 450 13.414 8.058−17.291 0.00 0.00 −0.396 8.17 −17.40 ATOM 2011 CB VAL 450 10.405 8.095−15.966 0.00 0.00 −0.053 9.40 4.00 ATOM 2012 HB VAL 450 9.874 8.499−15.104 0.00 0.00 0.053 0.00 0.00 ATOM 2013 CG1 VAL 450 9.408 7.851−17.113 0.00 0.00 −0.159 16.15 4.00 ATOM 2014 HG11 VAL 450 8.646 7.142−16.788 0.00 0.00 0.053 0.00 0.00 ATOM 2015 HG12 VAL 450 8.933 8.793−17.389 0.00 0.00 0.053 0.00 0.00 ATOM 2016 HG13 VAL 450 9.937 7.445−17.975 0.00 0.00 0.053 0.00 0.00 ATOM 2017 CG2 VAL 450 11.112 6.820−15.476 0.00 0.00 −0.159 16.15 4.00 ATOM 2018 HG21 VAL 450 10.368 6.095−15.146 0.00 0.00 0.053 0.00 0.00 ATOM 2019 HG22 VAL 450 11.698 6.393−16.290 0.00 0.00 0.053 0.00 0.00 ATOM 2020 HG23 VAL 450 11.772 7.067−14.644 0.00 0.00 0.053 0.00 0.00 ATOM 2021 N TYR 451 11.687 8.325−18.708 0.00 0.00 −0.650 9.00 −17.40 ATOM 2022 HN TYR 451 10.724 8.672−18.823 0.00 0.00 0.439 0.00 0.00 ATOM 2023 CA TYR 451 12.342 7.746−19.843 0.00 0.00 0.158 9.40 4.00 ATOM 2024 HA TYR 451 12.706 6.768−19.529 0.00 0.00 0.053 0.00 0.00 ATOM 2025 C TYR 451 13.447 8.661−20.208 0.00 0.00 0.396 9.82 4.00 ATOM 2026 O TYR 451 13.336 9.877−20.076 0.00 0.00 −0.396 8.17 −17.40 ATOM 2027 CB TYR 451 11.425 7.570−21.069 0.00 0.00 −0.106 12.77 4.00 ATOM 2028 HB1 TYR 451 10.895 8.506−21.244 0.00 0.00 0.053 0.00 0.00 ATOM 2029 HB2 TYR 451 10.717 6.767−20.862 0.00 0.00 0.053 0.00 0.00 ATOM 2030 CG TYR 451 12.268 7.225−22.247 0.00 0.00 0.000 7.26 0.60 ATOM 2031 CD1 TYR 451 12.802 5.966−22.390 0.00 0.00 −0.127 10.80 0.60 ATOM 2032 HD1 TYR 451 12.612 5.208−21.630 0.00 0.00 0.127 0.00 0.00 ATOM 2033 CD2 TYR 451 12.507 8.167−23.220 0.00 0.00 −0.127 10.80 0.60 ATOM 2034 HD2 TYR 451 12.080 9.165−23.121 0.00 0.00 0.127 0.00 0.00 ATOM 2035 CE1 TYR 451 13.574 5.656−23.484 0.00 0.00 −0.127 10.80 0.60 ATOM 2036 HE1 TYR 451 13.996 4.656−23.587 0.00 0.00 0.127 0.00 0.00 ATOM 2037 CE2 TYR 451 13.278 7.863−24.316 0.00 0.00 −0.127 10.80 0.60 ATOM 2038 HE2 TYR 451 13.464 8.619−25.079 0.00 0.00 0.127 0.00 0.00 ATOM 2039 CZ TYR 451 13.814 6.605−24.449 0.00 0.00 0.027 7.26 0.60 ATOM 2040 OH TYR 451 14.607 6.287−25.573 0.00 0.00 −0.451 10.94 −17.40 ATOM 2041 HH TYR 451 14.581 7.068−26.244 0.00 0.00 0.424 0.00 0.00 ATOM 2042 N GLY 452 14.578 8.092−20.656 0.00 0.00 −0.650 9.00 −17.40 ATOM 2043 HN GLY 452 14.628 7.075−20.809 0.00 0.00 0.439 0.00 0.00 ATOM 2044 CA GLY 452 15.710 8.924−20.916 0.00 0.00 0.105 9.40 4.00 ATOM 2045 HA1 GLY 452 15.282 9.860−21.274 0.00 0.00 0.053 0.00 0.00 ATOM 2046 HA2 GLY 452 16.279 8.380−21.669 0.00 0.00 0.053 0.00 0.00 ATOM 2047 C GLY 452 16.399 9.036−19.598 0.00 0.00 0.396 9.82 4.00 ATOM 2048 O GLY 452 17.513 9.552−19.508 0.00 0.00 −0.396 8.17 −17.40 ATOM 2049 N LYS 453 15.711 8.517−18.557 0.00 0.00 −0.650 9.00 −17.40 ATOM 2050 HN LYS 453 14.787 8.117−18.776 0.00 0.00 0.439 0.00 0.00 ATOM 2051 CA LYS 453 16.117 8.458−17.185 0.00 0.00 0.158 9.40 4.00 ATOM 2052 HA LYS 453 15.237 8.422−16.542 0.00 0.00 0.053 0.00 0.00 ATOM 2053 C LYS 453 16.921 9.663−16.847 0.00 0.00 0.396 9.82 4.00 ATOM 2054 O LYS 453 17.949 9.569−16.178 0.00 0.00 −0.396 8.17 −17.40 ATOM 2055 CB LYS 453 16.931 7.191−16.868 0.00 0.00 −0.106 12.77 4.00 ATOM 2056 HB1 LYS 453 17.248 7.150−15.826 0.00 0.00 0.053 0.00 0.00 ATOM 2057 HB2 LYS 453 17.838 7.119−17.468 0.00 0.00 0.053 0.00 0.00 ATOM 2058 CG LYS 453 16.138 5.906−17.129 0.00 0.00 −0.106 12.77 4.00 ATOM 2059 HG1 LYS 453 15.704 5.969−18.127 0.00 0.00 0.053 0.00 0.00 ATOM 2060 HG2 LYS 453 15.356 5.828−16.374 0.00 0.00 0.053 0.00 0.00 ATOM 2061 CD LYS 453 16.972 4.624−17.067 0.00 0.00 −0.106 12.77 4.00 ATOM 2062 HD1 LYS 453 18.038 4.794−17.221 0.00 0.00 0.053 0.00 0.00 ATOM 2063 HD2 LYS 453 16.687 3.886−17.817 0.00 0.00 0.053 0.00 0.00 ATOM 2064 CE LYS 453 16.868 3.897−15.725 0.00 0.00 0.099 12.77 4.00 ATOM 2065 HE1 LYS 453 17.389 2.941−15.778 0.00 0.00 0.053 0.00 0.00 ATOM 2066 HE2 LYS 453 15.821 3.717−15.480 0.00 0.00 0.053 0.00 0.00 ATOM 2067 NZ LYS 453 17.478 4.719−14.657 0.00 0.00 −0.045 13.25 −39.20 ATOM 2068 HZ1 LYS 453 17.404 4.223−13.757 0.00 0.00 0.280 0.00 0.00 ATOM 2069 HZ2 LYS 453 18.470 4.886−14.876 0.00 0.00 0.280 0.00 0.00 ATOM 2070 HZ3 LYS 453 16.985 5.621−14.593 0.00 0.00 0.280 0.00 0.00 ATOM 2071 N VAL 454 16.470 10.840−17.321 0.00 0.00 −0.650 9.00 −17.40 ATOM 2072 HN VAL 454 15.607 10.877−17.882 0.00 0.00 0.439 0.00 0.00 ATOM 2073 CA VAL 454 17.197 12.038−17.041 0.00 0.00 0.158 9.40 4.00 ATOM 2074 HA VAL 454 18.236 11.902−17.342 0.00 0.00 0.053 0.00 0.00 ATOM 2075 C VAL 454 17.125 12.321−15.573 0.00 0.00 0.396 9.82 4.00 ATOM 2076 O VAL 454 18.135 12.629−14.944 0.00 0.00 −0.396 8.17 −17.40 ATOM 2077 CB VAL 454 16.668 13.227−17.784 0.00 0.00 −0.053 9.40 4.00 ATOM 2078 HB VAL 454 15.607 13.335−17.558 0.00 0.00 0.053 0.00 0.00 ATOM 2079 CG1 VAL 454 17.440 14.475−17.327 0.00 0.00 −0.159 16.15 4.00 ATOM 2080 HG11 VAL 454 17.066 15.349−17.859 0.00 0.00 0.053 0.00 0.00 ATOM 2081 HG12 VAL 454 17.302 14.616−16.255 0.00 0.00 0.053 0.00 0.00 ATOM 2082 HG13 VAL 454 18.501 14.346−17.542 0.00 0.00 0.053 0.00 0.00 ATOM 2083 CG2 VAL 454 16.798 12.939−19.290 0.00 0.00 −0.159 16.15 4.00 ATOM 2084 HG21 VAL 454 16.420 13.790−19.857 0.00 0.00 0.053 0.00 0.00 ATOM 2085 HG22 VAL 454 17.846 12.774−19.540 0.00 0.00 0.053 0.00 0.00 ATOM 2086 HG23 VAL 454 16.221 12.049−19.542 0.00 0.00 0.053 0.00 0.00 ATOM 2087 N ASP 455 15.920 12.194−14.984 0.00 0.00 −0.650 9.00 −17.40 ATOM 2088 HN ASP 455 15.114 11.880−15.544 0.00 0.00 0.439 0.00 0.00 ATOM 2089 CA ASP 455 15.738 12.488−13.591 0.00 0.00 0.158 9.40 4.00 ATOM 2090 HA ASP 455 16.437 13.285−13.338 0.00 0.00 0.053 0.00 0.00 ATOM 2091 C ASP 455 16.033 11.232−12.834 0.00 0.00 0.396 9.82 4.00 ATOM 2092 O ASP 455 16.031 10.136−13.394 0.00 0.00 −0.396 8.17 −17.40 ATOM 2093 CB ASP 455 14.284 12.914−13.266 0.00 0.00 −0.336 12.77 4.00 ATOM 2094 HB1 ASP 455 13.654 12.025−13.282 0.00 0.00 0.053 0.00 0.00 ATOM 2095 HB2 ASP 455 13.958 13.628−14.023 0.00 0.00 0.053 0.00 0.00 ATOM 2096 CG ASP 455 14.118 13.579−11.894 0.00 0.00 0.297 9.82 4.00 ATOM 2097 OD1 ASP 455 15.079 13.623−11.082 0.00 0.00 −0.534 8.17 −18.95 ATOM 2098 OD2 ASP 455 12.983 14.070−11.647 0.00 0.00 −0.534 8.17 −18.95 ATOM 2099 N SER 456 16.330 11.387−11.531 0.00 0.00 −0.650 9.00 −17.40 ATOM 2100 HN SER 456 16.383 12.349−11.168 0.00 0.00 0.439 0.00 0.00 ATOM 2101 CA SER 456 16.578 10.321−10.611 0.00 0.00 0.158 9.40 4.00 ATOM 2102 HA SER 456 17.341 9.694−11.072 0.00 0.00 0.053 0.00 0.00 ATOM 2103 C SER 456 15.278 9.609−10.440 0.00 0.00 0.396 9.82 4.00 ATOM 2104 O SER 456 15.243 8.472−9.973 0.00 0.00 −0.396 8.17 −17.40 ATOM 2105 CB SER 456 17.065 10.803−9.234 0.00 0.00 0.007 12.77 4.00 ATOM 2106 HB1 SER 456 16.314 11.449−8.779 0.00 0.00 0.053 0.00 0.00 ATOM 2107 HB2 SER 456 17.995 11.361−9.343 0.00 0.00 0.053 0.00 0.00 ATOM 2108 OG SER 456 17.292 9.689−8.383 0.00 0.00 −0.537 11.04 −17.40 ATOM 2109 HG SER 456 16.585 9.679−7.634 0.00 0.00 0.424 0.00 0.00 ATOM 2110 N PHE 457 14.179 10.313−10.782 0.00 0.00 −0.650 9.00 −17.40 ATOM 2111 HN PHE 457 14.331 11.282−11.095 0.00 0.00 0.439 0.00 0.00 ATOM 2112 CA PHE 457 12.815 9.850−10.755 0.00 0.00 0.158 9.40 4.00 ATOM 2113 HA PHE 457 12.492 9.901−9.715 0.00 0.00 0.053 0.00 0.00 ATOM 2114 C PHE 457 12.833 8.444−11.278 0.00 0.00 0.396 9.82 4.00 ATOM 2115 O PHE 457 12.847 8.223−12.487 0.00 0.00 −0.396 8.17 −17.40 ATOM 2116 CB PHE 457 11.979 10.743−11.704 0.00 0.00 −0.106 12.77 4.00 ATOM 2117 HB1 PHE 457 12.281 10.517−12.727 0.00 0.00 0.053 0.00 0.00 ATOM 2118 HB2 PHE 457 12.189 11.783−11.454 0.00 0.00 0.053 0.00 0.00 ATOM 2119 CG PHE 457 10.496 10.570−11.639 0.00 0.00 0.000 7.26 0.60 ATOM 2120 CD1 PHE 457 9.770 11.252−10.694 0.00 0.00 −0.127 10.80 0.60 ATOM 2121 HD1 PHE 457 10.289 11.904−9.992 0.00 0.00 0.127 0.00 0.00 ATOM 2122 CD2 PHE 457 9.820 9.767−12.530 0.00 0.00 −0.127 10.80 0.60 ATOM 2123 HD2 PHE 457 10.374 9.224−13.296 0.00 0.00 0.127 0.00 0.00 ATOM 2124 CE1 PHE 457 8.403 11.131−10.614 0.00 0.00 −0.127 10.80 0.60 ATOM 2125 HE1 PHE 457 7.850 11.676−9.849 0.00 0.00 0.127 0.00 0.00 ATOM 2126 CE2 PHE 457 8.451 9.644−12.461 0.00 0.00 −0.127 10.80 0.60 ATOM 2127 HE2 PHE 457 7.929 9.004−13.173 0.00 0.00 0.127 0.00 0.00 ATOM 2128 CZ PHE 457 7.737 10.322−11.501 0.00 0.00 −0.127 10.80 0.60 ATOM 2129 HZ PHE 457 6.653 10.218−11.445 0.00 0.00 0.127 0.00 0.00 ATOM 2130 N TRP 458 12.878 7.445−10.367 0.00 0.00 −0.650 9.00 −17.40 ATOM 2131 HN TRP 458 12.835 7.654−9.359 0.00 0.00 0.439 0.00 0.00 ATOM 2132 CA TRP 458 12.987 6.089−10.826 0.00 0.00 0.158 9.40 4.00 ATOM 2133 HA TRP 458 13.736 6.015−11.615 0.00 0.00 0.053 0.00 0.00 ATOM 2134 C TRP 458 11.680 5.618−11.366 0.00 0.00 0.396 9.82 4.00 ATOM 2135 O TRP 458 11.644 4.800−12.282 0.00 0.00 −0.396 8.17 −17.40 ATOM 2136 CB TRP 458 13.507 5.054−9.800 0.00 0.00 −0.106 12.77 4.00 ATOM 2137 HB1 TRP 458 14.382 5.484−9.313 0.00 0.00 0.053 0.00 0.00 ATOM 2138 HB2 TRP 458 13.764 4.148−10.348 0.00 0.00 0.053 0.00 0.00 ATOM 2139 CG TRP 458 12.561 4.641−8.702 0.00 0.00 0.000 7.26 0.60 ATOM 2140 CD1 TRP 458 11.461 5.272−8.214 0.00 0.00 −0.177 10.80 0.60 ATOM 2141 HD1 TRP 458 11.095 6.241−8.553 0.00 0.00 0.127 0.00 0.00 ATOM 2142 CD2 TRP 458 12.671 3.400−7.987 0.00 0.00 0.000 6.80 0.60 ATOM 2143 NE1 TRP 458 10.878 4.510−7.230 0.00 0.00 −0.292 9.00 −17.40 ATOM 2144 HE1 TRP 458 10.036 4.762−6.693 0.00 0.00 0.393 0.00 0.00 ATOM 2145 CE2 TRP 458 11.611 3.351−7.083 0.00 0.00 −0.050 6.80 0.60 ATOM 2146 CE3 TRP 458 13.575 2.380−8.080 0.00 0.00 −0.127 10.80 0.60 ATOM 2147 HE3 TRP 458 14.400 2.417−8.791 0.00 0.00 0.127 0.00 0.00 ATOM 2148 CZ2 TRP 458 11.438 2.278−6.256 0.00 0.00 −0.127 10.80 0.60 ATOM 2149 HZ2 TRP 458 10.607 2.234−5.552 0.00 0.00 0.127 0.00 0.00 ATOM 2150 CZ3 TRP 458 13.402 1.302−7.239 0.00 0.00 −0.127 10.80 0.60 ATOM 2151 HZ3 TRP 458 14.107 0.472−7.282 0.00 0.00 0.127 0.00 0.00 ATOM 2152 CH2 TRP 458 12.354 1.253−6.345 0.00 0.00 −0.127 10.80 0.60 ATOM 2153 HH2 TRP 458 12.248 0.385−5.695 0.00 0.00 0.127 0.00 0.00 ATOM 2154 N LYS 459 10.555 6.088−10.799 0.00 0.00 −0.650 9.00 −17.40 ATOM 2155 HN LYS 459 10.585 6.764−10.023 0.00 0.00 0.439 0.00 0.00 ATOM 2156 CA LYS 459 9.317 5.606−11.323 0.00 0.00 0.158 9.40 4.00 ATOM 2157 HA LYS 459 9.488 5.246−12.338 0.00 0.00 0.053 0.00 0.00 ATOM 2158 C LYS 459 8.342 6.722−11.327 0.00 0.00 0.396 9.82 4.00 ATOM 2159 O LYS 459 8.469 7.678−10.564 0.00 0.00 −0.396 8.17 −17.40 ATOM 2160 CB LYS 459 8.711 4.431−10.524 0.00 0.00 −0.106 12.77 4.00 ATOM 2161 HB1 LYS 459 9.440 3.620−10.516 0.00 0.00 0.053 0.00 0.00 ATOM 2162 HB2 LYS 459 7.792 4.125−11.023 0.00 0.00 0.053 0.00 0.00 ATOM 2163 CG LYS 459 8.352 4.728−9.062 0.00 0.00 −0.106 12.77 4.00 ATOM 2164 HG1 LYS 459 9.205 5.221−8.596 0.00 0.00 0.053 0.00 0.00 ATOM 2165 HG2 LYS 459 8.135 3.782−8.566 0.00 0.00 0.053 0.00 0.00 ATOM 2166 CD LYS 459 7.135 5.637 −8.8730.00 0.00 −0.106 12.77 4.00 ATOM 2167 HD1 LYS 459 6.272 5.343 −9.4700.00 0.00 0.053 0.00 0.00 ATOM 2168 HD2 LYS 459 7.320 6.677 −9.140 0.000.00 0.053 0.00 0.00 ATOM 2169 CE LYS 459 6.621 5.684 −7.432 0.00 0.000.099 12.77 4.00 ATOM 2170 HE1 LYS 459 6.306 4.691 −7.111 0.00 0.000.053 0.00 0.00 ATOM 2171 HE2 LYS 459 5.770 6.361 −7.357 0.00 0.00 0.0530.00 0.00 ATOM 2172 NZ LYS 459 7.687 6.160 −6.523 0.00 0.00 −0.045 13.25−39.20 ATOM 2173 HZ1 LYS 459 7.329 6.187 −5.558 0.00 0.00 0.280 0.000.00 ATOM 2174 HZ2 LYS 459 8.492 5.520 −6.572 0.00 0.00 0.280 0.00 0.00ATOM 2175 HZ3 LYS 459 7.983 7.105 −6.806 0.00 0.00 0.280 0.00 0.00 ATOM2176 N ASN 460 7.345 6.625 −12.225 0.00 0.00 −0.650 9.00 −17.40 ATOM2177 HN ASN 460 7.323 5.832 −12.882 0.00 0.00 0.439 0.00 0.00 ATOM 2178CA ASN 460 6.319 7.614 −12.273 0.00 0.00 0.158 9.40 4.00 ATOM 2179 HAASN 460 6.724 8.462 −11.721 0.00 0.00 0.053 0.00 0.00 ATOM 2180 C ASN460 5.148 6.978 −11.616 0.00 0.00 0.396 9.82 4.00 ATOM 2181 O ASN 4604.683 5.917 −12.025 0.00 0.00 −0.396 8.17 −17.40 ATOM 2182 CB ASN 4605.907 8.027 −13.694 0.00 0.00 −0.106 12.77 4.00 ATOM 2183 HB1 ASN 4605.312 7.210 −14.102 0.00 0.00 0.053 0.00 0.00 ATOM 2184 HB2 ASN 4606.827 8.181 −14.258 0.00 0.00 0.053 0.00 0.00 ATOM 2185 CG ASN 460 5.0989.309 −13.565 0.00 0.00 0.396 9.82 4.00 ATOM 2186 OD1 ASN 460 5.62910.409 −13.713 0.00 0.00 −0.396 8.17 −17.40 ATOM 2187 ND2 ASN 460 3.7779.169 −13.276 0.00 0.00 −0.879 13.25 −17.40 ATOM 2188 HD21 ASN 460 3.3728.229 −13.160 0.00 0.00 0.439 0.00 0.00 ATOM 2189 HD22 ASN 460 3.18110.003 −13.173 0.00 0.00 0.439 0.00 0.00 ATOM 2190 N LYS 461 4.651 7.644−10.563 0.00 0.00 −0.650 9.00 −17.40 ATOM 2191 HN LYS 461 5.034 8.576−10.350 0.00 0.00 0.439 0.00 0.00 ATOM 2192 CA LYS 461 3.621 7.130−9.725 0.00 0.00 0.158 9.40 4.00 ATOM 2193 HA LYS 461 3.531 6.052 −9.8590.00 0.00 0.053 0.00 0.00 ATOM 2194 C LYS 461 2.323 7.763 −10.063 0.000.00 0.396 9.82 4.00 ATOM 2195 O LYS 461 2.232 8.972 −10.263 0.00 0.00−0.396 8.17 −17.40 ATOM 2196 CB LYS 461 3.862 7.501 −8.263 0.00 0.00−0.106 12.77 4.00 ATOM 2197 HB1 LYS 461 4.124 8.554 −8.162 0.00 0.000.053 0.00 0.00 ATOM 2198 HB2 LYS 461 4.676 6.914 −7.837 0.00 0.00 0.0530.00 0.00 ATOM 2199 CG LYS 461 2.626 7.252 −7.424 0.00 0.00 −0.106 12.774.00 ATOM 2200 HG1 LYS 461 1.770 7.785 −7.838 0.00 0.00 0.053 0.00 0.00ATOM 2201 HG2 LYS 461 2.783 7.595 −6.401 0.00 0.00 0.053 0.00 0.00 ATOM2202 CD LYS 461 2.299 5.775 −7.388 0.00 0.00 −0.106 12.77 4.00 ATOM 2203HD1 LYS 461 3.205 5.236 −7.110 0.00 0.00 0.053 0.00 0.00 ATOM 2204 HD2LYS 461 1.960 5.481 −8.381 0.00 0.00 0.053 0.00 0.00 ATOM 2205 CE LYS461 1.210 5.368 −6.400 0.00 0.00 0.099 12.77 4.00 ATOM 2206 HE1 LYS 4610.953 6.175 −5.713 0.00 0.00 0.053 0.00 0.00 ATOM 2207 HE2 LYS 461 1.5074.519 −5.784 0.00 0.00 0.053 0.00 0.00 ATOM 2208 NZ LYS 461 −0.036 4.980−7.074 0.00 0.00 −0.045 13.25 −39.20 ATOM 2209 HZ1 LYS 461 −0.739 4.714−6.370 0.00 0.00 0.280 0.00 0.00 ATOM 2210 HZ2 LYS 461 −0.388 5.773−7.628 0.00 0.00 0.280 0.00 0.00 ATOM 2211 HZ3 LYS 461 0.145 4.180−7.697 0.00 0.00 0.280 0.00 0.00 ATOM 2212 N LYS 462 1.287 6.912 −10.1360.00 0.00 −0.650 9.00 −17.40 ATOM 2213 HN LYS 462 1.489 5.910 −10.0080.00 0.00 0.439 0.00 0.00 ATOM 2214 CA LYS 462 −0.070 7.281 −10.376 0.000.00 0.158 9.40 4.00 ATOM 2215 HA LYS 462 −0.145 7.895 −11.274 0.00 0.000.053 0.00 0.00 ATOM 2216 C LYS 462 −0.610 8.061 −9.224 0.00 0.00 0.3969.82 4.00 ATOM 2217 O LYS 462 −1.193 9.127 −9.411 0.00 0.00 −0.396 8.17−17.40 ATOM 2218 CB LYS 462 −0.927 6.009 −10.553 0.00 0.00 −0.106 12.774.00 ATOM 2219 HB1 LYS 462 −0.576 5.273 −9.830 0.00 0.00 0.053 0.00 0.00ATOM 2220 HB2 LYS 462 −0.787 5.658 −11.575 0.00 0.00 0.053 0.00 0.00ATOM 2221 CG LYS 462 −2.438 6.147 −10.340 0.00 0.00 −0.106 12.77 4.00ATOM 2222 HG1 LYS 462 −2.919 5.263 −10.758 0.00 0.00 0.053 0.00 0.00ATOM 2223 HG2 LYS 462 −2.770 7.049 −10.854 0.00 0.00 0.053 0.00 0.00ATOM 2224 CD LYS 462 −2.892 6.264 −8.875 0.00 0.00 −0.106 12.77 4.00ATOM 2225 HD1 LYS 462 −3.806 6.857 −8.847 0.00 0.00 0.053 0.00 0.00 ATOM2226 HD2 LYS 462 −2.099 6.753 −8.309 0.00 0.00 0.053 0.00 0.00 ATOM 2227CE LYS 462 −3.187 4.926 −8.197 0.00 0.00 0.099 12.77 4.00 ATOM 2228 HE1LYS 462 −2.302 4.291 −8.230 0.00 0.00 0.053 0.00 0.00 ATOM 2229 HE2 LYS462 −4.006 4.423 −8.711 0.00 0.00 0.053 0.00 0.00 ATOM 2230 NZ LYS 462−3.569 5.151 −6.783 0.00 0.00 −0.045 13.25 −39.20 ATOM 2231 HZ1 LYS 462−3.766 4.246 −6.332 0.00 0.00 0.280 0.00 0.00 ATOM 2232 HZ2 LYS 462−2.796 5.619 −6.288 0.00 0.00 0.280 0.00 0.00 ATOM 2233 HZ3 LYS 462−4.410 5.744 −6.744 0.00 0.00 0.280 0.00 0.00 ATOM 2234 N ILE 463 −0.4127.573 −7.983 0.00 0.00 −0.650 9.00 −17.40 ATOM 2235 HN ILE 463 0.2096.772 −7.799 0.00 0.00 0.439 0.00 0.00 ATOM 2236 CA ILE 463 −1.124 8.244−6.938 0.00 0.00 0.158 9.40 4.00 ATOM 2237 HA ILE 463 −1.930 8.857−7.342 0.00 0.00 0.053 0.00 0.00 ATOM 2238 C ILE 463 −0.225 9.133 −6.1640.00 0.00 0.396 9.82 4.00 ATOM 2239 O ILE 463 0.955 8.856 −5.962 0.000.00 −0.396 8.17 −17.40 ATOM 2240 CB ILE 463 −1.833 7.363 −5.940 0.000.00 −0.053 9.40 4.00 ATOM 2241 HB ILE 463 −2.279 6.521 −6.469 0.00 0.000.053 0.00 0.00 ATOM 2242 CG1 ILE 463 −2.934 8.153 −5.220 0.00 0.00−0.106 12.77 4.00 ATOM 2243 HG11 ILE 463 −3.591 8.702 −5.895 0.00 0.000.053 0.00 0.00 ATOM 2244 HG12 ILE 463 −2.552 8.902 −4.526 0.00 0.000.053 0.00 0.00 ATOM 2245 CG2 ILE 463 −0.817 6.862 −4.916 0.00 0.00−0.159 16.15 4.00 ATOM 2246 HG21 ILE 463 −1.318 6.223 −4.189 0.00 0.000.053 0.00 0.00 ATOM 2247 HG22 ILE 463 −0.039 6.292 −5.424 0.00 0.000.053 0.00 0.00 ATOM 2248 HG23 ILE 463 −0.367 7.712 −4.403 0.00 0.000.053 0.00 0.00 ATOM 2249 CD1 ILE 463 −3.869 7.279 −4.383 0.00 0.00−0.159 16.15 4.00 ATOM 2250 HD11 ILE 463 −4.621 7.906 −3.904 0.00 0.000.053 0.00 0.00 ATOM 2251 HD12 ILE 463 −4.361 6.551 −5.028 0.00 0.000.053 0.00 0.00 ATOM 2252 HD13 ILE 463 −3.292 6.756 −3.620 0.00 0.000.053 0.00 0.00 ATOM 2253 N TYR 464 −0.799 10.259 −5.710 0.00 0.00−0.650 9.00 −17.40 ATOM 2254 HN TYR 464 −1.780 10.460 −5.950 0.00 0.000.439 0.00 0.00 ATOM 2255 CA TYR 464 −0.071 11.182 −4.900 0.00 0.000.158 9.40 4.00 ATOM 2256 HA TYR 464 0.905 11.398 −5.335 0.00 0.00 0.0530.00 0.00 ATOM 2257 C TYR 464 0.053 10.483 −3.597 0.00 0.00 0.396 9.824.00 ATOM 2258 O TYR 464 −0.493 9.389 −3.455 0.00 0.00 −0.396 8.17−17.40 ATOM 2259 CB TYR 464 −0.826 12.514 −4.672 0.00 0.00 −0.106 12.774.00 ATOM 2260 HB1 TYR 464 −1.726 12.347 −4.080 0.00 0.00 0.053 0.000.00 ATOM 2261 HB2 TYR 464 −1.118 12.956 −5.625 0.00 0.00 0.053 0.000.00 ATOM 2262 CG TYR 464 0.043 13.493 −3.944 0.00 0.00 0.000 7.26 0.60ATOM 2263 CD1 TYR 464 1.055 14.149 −4.604 0.00 0.00 −0.127 10.80 0.60ATOM 2264 HD1 TYR 464 1.214 13.944 −5.663 0.00 0.00 0.127 0.00 0.00 ATOM2265 CD2 TYR 464 −0.148 13.778 −2.612 0.00 0.00 −0.127 10.80 0.60 ATOM2266 HD2 TYR 464 −0.949 13.285 −2.061 0.00 0.00 0.127 0.00 0.00 ATOM2267 CE1 TYR 464 1.871 15.052 −3.974 0.00 0.00 −0.127 10.80 0.60 ATOM2268 HE1 TYR 464 2.667 15.552 −4.526 0.00 0.00 0.127 0.00 0.00 ATOM 2269CE2 TYR 464 0.667 14.683 −1.971 0.00 0.00 −0.127 10.80 0.60 ATOM 2270HE2 TYR 464 0.507 14.896 −0.914 0.00 0.00 0.127 0.00 0.00 ATOM 2271 CZTYR 464 1.678 15.321 −2.645 0.00 0.00 0.027 7.26 0.60 ATOM 2272 OH TYR464 2.511 16.247 −1.983 0.00 0.00 −0.451 10.94 −17.40 ATOM 2273 HH TYR464 3.351 16.422 −2.552 0.00 0.00 0.424 0.00 0.00 ATOM 2274 N LEU 4650.769 11.113 −2.638 0.00 0.00 −0.650 9.00 −17.40 ATOM 2275 HN LEU 4651.183 12.018 −2.903 0.00 0.00 0.439 0.00 0.00 ATOM 2276 CA LEU 465 1.02210.671 −1.294 0.00 0.00 0.158 9.40 4.00 ATOM 2277 HA LEU 465 1.88610.009 −1.346 0.00 0.00 0.053 0.00 0.00 ATOM 2278 C LEU 465 −0.210 9.962−0.846 0.00 0.00 0.396 9.82 4.00 ATOM 2279 O LEU 465 −1.310 10.349−1.242 0.00 0.00 −0.396 8.17 −17.40 ATOM 2280 CB LEU 465 1.337 11.880−0.379 0.00 0.00 −0.106 12.77 4.00 ATOM 2281 HB1 LEU 465 0.422 12.467−0.298 0.00 0.00 0.053 0.00 0.00 ATOM 2282 HB2 LEU 465 2.138 12.443−0.858 0.00 0.00 0.053 0.00 0.00 ATOM 2283 CG LEU 465 1.807 11.626 1.0740.00 0.00 −0.053 9.40 4.00 ATOM 2284 HG LEU 465 2.729 11.045 1.068 0.000.00 0.053 0.00 0.00 ATOM 2285 CD1 LEU 465 2.062 12.967 1.782 0.00 0.00−0.159 16.15 4.00 ATOM 2286 HD11 LEU 465 2.392 12.782 2.804 0.00 0.000.053 0.00 0.00 ATOM 2287 HD12 LEU 465 2.833 13.521 1.246 0.00 0.000.053 0.00 0.00 ATOM 2288 HD13 LEU 465 1.142 13.551 1.798 0.00 0.000.053 0.00 0.00 ATOM 2289 CD2 LEU 465 0.838 10.762 1.893 0.00 0.00−0.159 16.15 4.00 ATOM 2290 HD21 LEU 465 1.233 10.627 2.900 0.00 0.000.053 0.00 0.00 ATOM 2291 HD22 LEU 465 −0.132 11.255 1.947 0.00 0.000.053 0.00 0.00 ATOM 2292 HD23 LEU 465 0.724 9.789 1.414 0.00 0.00 0.0530.00 0.00 ATOM 2293 N ASP 466 −0.036 8.907 −0.027 0.00 0.00 −0.650 9.00−17.40 ATOM 2294 HN ASP 466 0.913 8.726 0.330 0.00 0.00 0.439 0.00 0.00ATOM 2295 CA ASP 466 −1.086 8.021 0.379 0.00 0.00 0.158 9.40 4.00 ATOM2296 HA ASP 466 −1.352 7.427 −0.496 0.00 0.00 0.053 0.00 0.00 ATOM 2297C ASP 466 −2.211 8.873 0.837 0.00 0.00 0.396 9.82 4.00 ATOM 2298 O ASP466 −3.375 8.565 0.588 0.00 0.00 −0.396 8.17 −17.40 ATOM 2299 CB ASP 466−0.695 7.139 1.576 0.00 0.00 −0.336 12.77 4.00 ATOM 2300 HB1 ASP 466−1.570 6.573 1.896 0.00 0.00 0.053 0.00 0.00 ATOM 2301 HB2 ASP 466−0.346 7.780 2.386 0.00 0.00 0.053 0.00 0.00 ATOM 2302 CG ASP 466 0.4136.191 1.145 0.00 0.00 0.297 9.82 4.00 ATOM 2303 OD1 ASP 466 0.720 6.150−0.076 0.00 0.00 −0.534 8.17 −18.95 ATOM 2304 OD2 ASP 466 0.970 5.4992.038 0.00 0.00 −0.534 8.17 −18.95 ATOM 2305 N ILE 467 −1.891 9.9901.510 0.00 0.00 −0.650 9.00 −17.40 ATOM 2306 HN ILE 467 −0.919 10.2051.775 0.00 0.00 0.439 0.00 0.00 ATOM 2307 CA ILE 467 −2.969 10.862 1.8380.00 0.00 0.158 9.40 4.00 ATOM 2308 HA ILE 467 −3.828 10.223 2.045 0.000.00 0.053 0.00 0.00 ATOM 2309 C ILE 467 −3.183 11.740 0.636 0.00 0.000.396 9.82 4.00 ATOM 2310 O ILE 467 −2.868 12.929 0.612 0.00 0.00 −0.3968.17 −17.40 ATOM 2311 CB ILE 467 −2.746 11.636 3.120 0.00 0.00 −0.0539.40 4.00 ATOM 2312 HB ILE 467 −2.568 10.945 3.944 0.00 0.00 0.053 0.000.00 ATOM 2313 CG1 ILE 467 −4.044 12.308 3.607 0.00 0.00 −0.106 12.774.00 ATOM 2314 HG11 ILE 467 −3.831 12.811 4.550 0.00 0.00 0.053 0.000.00 ATOM 2315 HG12 ILE 467 −4.796 11.531 3.743 0.00 0.00 0.053 0.000.00 ATOM 2316 CG2 ILE 467 −1.529 12.558 2.968 0.00 0.00 −0.159 16.154.00 ATOM 2317 HG21 ILE 467 −1.374 13.112 3.894 0.00 0.00 0.053 0.000.00 ATOM 2318 HG22 ILE 467 −0.644 11.960 2.751 0.00 0.00 0.053 0.000.00 ATOM 2319 HG23 ILE 467 −1.703 13.258 2.151 0.00 0.00 0.053 0.000.00 ATOM 2320 CD1 ILE 467 −4.634 13.351 2.659 0.00 0.00 −0.159 16.154.00 ATOM 2321 HD11 ILE 467 −5.544 13.764 3.093 0.00 0.00 0.053 0.000.00 ATOM 2322 HD12 ILE 467 −3.911 14.152 2.503 0.00 0.00 0.053 0.000.00 ATOM 2323 HD13 ILE 467 −4.868 12.883 1.703 0.00 0.00 0.053 0.000.00 ATOM 2324 N ILE 468 −3.710 11.108 −0.430 0.00 0.00 −0.650 9.00−17.40 ATOM 2325 HN ILE 468 −3.869 10.094 −0.339 0.00 0.00 0.439 0.000.00 ATOM 2326 CA ILE 468 −4.071 11.711 −1.678 0.00 0.00 0.158 9.40 4.00ATOM 2327 HA ILE 468 −3.185 12.269 −1.981 0.00 0.00 0.053 0.00 0.00 ATOM2328 C ILE 468 −5.240 12.570 −1.356 0.00 0.00 0.396 9.82 4.00 ATOM 2329O ILE 468 −5.531 13.541 −2.053 0.00 0.00 −0.396 8.17 −17.40 ATOM 2330 CBILE 468 −4.474 10.667 −2.688 0.00 0.00 −0.053 9.40 4.00 ATOM 2331 HB ILE468 −3.694 9.906 −2.697 0.00 0.00 0.053 0.00 0.00 ATOM 2332 CG1 ILE 468−4.470 11.199 −4.135 0.00 0.00 −0.106 12.77 4.00 ATOM 2333 HG11 ILE 468−4.625 10.354 −4.806 0.00 0.00 0.053 0.00 0.00 ATOM 2334 HG12 ILE 468−3.504 11.669 −4.319 0.00 0.00 0.053 0.00 0.00 ATOM 2335 CG2 ILE 468−5.824 10.086 −2.233 0.00 0.00 −0.159 16.15 4.00 ATOM 2336 HG21 ILE 468−6.150 9.324 −2.941 0.00 0.00 0.053 0.00 0.00 ATOM 2337 HG22 ILE 468−5.713 9.639 −1.245 0.00 0.00 0.053 0.00 0.00 ATOM 2338 HG23 ILE 468−6.567 10.882 −2.190 0.00 0.00 0.053 0.00 0.00 ATOM 2339 CD1 ILE 468−5.545 12.234 −4.454 0.00 0.00 −0.159 16.15 4.00 ATOM 2340 HD11 ILE 468−5.455 12.543 −5.495 0.00 0.00 0.053 0.00 0.00 ATOM 2341 HD12 ILE 468−6.530 11.798 −4.288 0.00 0.00 0.053 0.00 0.00 ATOM 2342 HD13 ILE 468−5.419 13.101 −3.806 0.00 0.00 0.053 0.00 0.00 ATOM 2343 N HIS 469−5.930 12.185 −0.264 0.00 0.00 −0.650 9.00 −17.40 ATOM 2344 HN HIS 469−5.569 11.367 0.247 0.00 0.00 0.439 0.00 0.00 ATOM 2345 CA HIS 469−7.115 12.799 0.258 0.00 0.00 0.158 9.40 4.00 ATOM 2346 HA HIS 469−7.982 12.446 −0.300 0.00 0.00 0.053 0.00 0.00 ATOM 2347 C HIS 469−7.006 14.281 0.124 0.00 0.00 0.396 9.82 4.00 ATOM 2348 O HIS 469 −5.91514.850 0.085 0.00 0.00 −0.396 8.17 −17.40 ATOM 2349 CB HIS 469 −7.31812.524 1.758 0.00 0.00 −0.106 12.77 4.00 ATOM 2350 HB1 HIS 469 −8.28712.927 2.052 0.00 0.00 0.053 0.00 0.00 ATOM 2351 HB2 HIS 469 −6.51513.015 2.308 0.00 0.00 0.053 0.00 0.00 ATOM 2352 CG HIS 469 −7.29911.070 2.126 0.00 0.00 0.241 7.26 0.60 ATOM 2353 ND1 HIS 469 −6.23710.232 1.865 0.00 0.00 −0.481 9.25 −17.40 ATOM 2354 CD2 HIS 469 −8.21510.313 2.789 0.00 0.00 −0.177 10.80 0.60 ATOM 2355 HD2 HIS 469 −9.18110.674 3.142 0.00 0.00 0.127 0.00 0.00 ATOM 2356 CE1 HIS 469 −6.5599.019 2.381 0.00 0.00 0.064 10.80 0.60 ATOM 2357 HE1 HIS 469 −5.9108.145 2.329 0.00 0.00 0.127 0.00 0.00 ATOM 2358 NE2 HIS 469 −7.749 9.0202.953 0.00 0.00 −0.292 9.25 −17.40 ATOM 2359 HE2 HIS 469 −8.225 8.2343.418 0.00 0.00 0.393 0.00 0.00 ATOM 2360 N THR 470 −8.172 14.940 0.0290.00 0.00 −0.650 9.00 −17.40 ATOM 2361 HN THR 470 −9.051 14.404 0.0510.00 0.00 0.439 0.00 0.00 ATOM 2362 CA THR 470 −8.230 16.363 −0.102 0.000.00 0.158 9.40 4.00 ATOM 2363 HA THR 470 −7.632 16.648 −0.968 0.00 0.000.053 0.00 0.00 ATOM 2364 C THR 470 −7.678 16.965 1.143 0.00 0.00 0.3969.82 4.00 ATOM 2365 O THR 470 −7.049 18.021 1.109 0.00 0.00 −0.396 8.17−17.40 ATOM 2366 CB THR 470 −9.629 16.885 −0.241 0.00 0.00 0.060 9.404.00 ATOM 2367 HB THR 470 −10.096 16.411 −1.104 0.00 0.00 0.053 0.000.00 ATOM 2368 OG1 THR 470 −9.598 18.291 −0.439 0.00 0.00 −0.537 11.04−17.40 ATOM 2369 HG1 THR 470 −8.629 18.629 −0.350 0.00 0.00 0.424 0.000.00 ATOM 2370 CG2 THR 470 −10.413 16.547 1.038 0.00 0.00 −0.159 16.154.00 ATOM 2371 HG21 THR 470 −11.433 16.922 0.949 0.00 0.00 0.053 0.000.00 ATOM 2372 HG22 THR 470 −10.434 15.466 1.177 0.00 0.00 0.053 0.000.00 ATOM 2373 HG23 THR 470 −9.928 17.013 1.896 0.00 0.00 0.053 0.000.00 ATOM 2374 N TYR 471 −7.884 16.277 2.279 0.00 0.00 −0.650 9.00−17.40 ATOM 2375 HN TYR 471 −8.318 15.345 2.222 0.00 0.00 0.439 0.000.00 ATOM 2376 CA TYR 471 −7.523 16.791 3.565 0.00 0.00 0.158 9.40 4.00ATOM 2377 HA TYR 471 −8.144 17.652 3.813 0.00 0.00 0.053 0.00 0.00 ATOM2378 C TYR 471 −6.090 17.215 3.565 0.00 0.00 0.396 9.82 4.00 ATOM 2379 OTYR 471 −5.765 18.276 4.095 0.00 0.00 −0.396 8.17 −17.40 ATOM 2380 CBTYR 471 −7.678 15.742 4.681 0.00 0.00 −0.106 12.77 4.00 ATOM 2381 HB1TYR 471 −7.354 16.196 5.618 0.00 0.00 0.053 0.00 0.00 ATOM 2382 HB2 TYR471 −7.053 14.886 4.428 0.00 0.00 0.053 0.00 0.00 ATOM 2383 CG TYR 471−9.114 15.350 4.749 0.00 0.00 0.000 7.26 0.60 ATOM 2384 CD1 TYR 471−10.019 16.104 5.460 0.00 0.00 −0.127 10.80 0.60 ATOM 2385 HD1 TYR 471−9.684 17.001 5.980 0.00 0.00 0.127 0.00 0.00 ATOM 2386 CD2 TYR 471−9.555 14.221 4.098 0.00 0.00 −0.127 10.80 0.60 ATOM 2387 HD2 TYR 471−8.848 13.616 3.531 0.00 0.00 0.127 0.00 0.00 ATOM 2388 CE1 TYR 471−11.343 15.736 5.520 0.00 0.00 −0.127 10.80 0.60 ATOM 2389 HE1 TYR 471−12.051 16.341 6.087 0.00 0.00 0.127 0.00 0.00 ATOM 2390 CE2 TYR 471−10.877 13.847 4.154 0.00 0.00 −0.127 10.80 0.60 ATOM 2391 HE2 TYR 471−11.213 12.950 3.634 0.00 0.00 0.127 0.00 0.00 ATOM 2392 CZ TYR 471−11.774 14.606 4.866 0.00 0.00 0.027 7.26 0.60 ATOM 2393 OH TYR 471−13.131 14.226 4.926 0.00 0.00 −0.451 10.94 −17.40 ATOM 2394 HH TYR 471−13.723 15.068 4.946 0.00 0.00 0.424 0.00 0.00 ATOM 2395 N MET 472−5.184 16.417 2.966 0.00 0.00 −0.650 9.00 −17.40 ATOM 2396 HN MET 472−5.474 15.566 2.464 0.00 0.00 0.439 0.00 0.00 ATOM 2397 CA MET 472−3.803 16.792 3.051 0.00 0.00 0.158 9.40 4.00 ATOM 2398 HA MET 472−3.517 16.956 4.090 0.00 0.00 0.053 0.00 0.00 ATOM 2399 C MET 472 −3.55818.052 2.287 0.00 0.00 0.396 9.82 4.00 ATOM 2400 O MET 472 −4.471 18.8161.981 0.00 0.00 −0.396 8.17 −17.40 ATOM 2401 CB MET 472 −2.793 15.7872.483 0.00 0.00 −0.106 12.77 4.00 ATOM 2402 HB1 MET 472 −2.950 14.7812.873 0.00 0.00 0.053 0.00 0.00 ATOM 2403 HB2 MET 472 −1.765 16.0582.722 0.00 0.00 0.053 0.00 0.00 ATOM 2404 CG MET 472 −2.876 15.684 0.9630.00 0.00 −0.041 12.77 4.00 ATOM 2405 HG1 MET 472 −3.497 16.501 0.5960.00 0.00 0.053 0.00 0.00 ATOM 2406 HG2 MET 472 −3.320 14.722 0.707 0.000.00 0.053 0.00 0.00 ATOM 2407 SD MET 472 −1.266 15.792 0.130 0.00 0.00−0.130 16.39 −6.40 ATOM 2408 CE MET 472 −0.503 14.302 0.832 0.00 0.00−0.094 16.15 4.00 ATOM 2409 HE1 MET 472 0.507 14.190 0.437 0.00 0.000.053 0.00 0.00 ATOM 2410 HE2 MET 472 −0.461 14.392 1.917 0.00 0.000.053 0.00 0.00 ATOM 2411 HE3 MET 472 −1.097 13.428 0.563 0.00 0.000.053 0.00 0.00 ATOM 2412 N GLU 473 −2.273 18.264 1.942 0.00 0.00 −0.6509.00 −17.40 ATOM 2413 HN GLU 473 −1.584 17.536 2.177 0.00 0.00 0.4390.00 0.00 ATOM 2414 CA GLU 473 −1.806 19.438 1.269 0.00 0.00 0.158 9.404.00 ATOM 2415 HA GLU 473 −1.975 20.299 1.915 0.00 0.00 0.053 0.00 0.00ATOM 2416 C GLU 473 −2.564 19.589 −0.002 0.00 0.00 0.396 9.82 4.00 ATOM2417 O GLU 473 −3.012 20.686 −0.329 0.00 0.00 −0.396 8.17 −17.40 ATOM2418 CB GLU 473 −0.315 19.344 0.902 0.00 0.00 −0.106 12.77 4.00 ATOM2419 HB1 GLU 473 −0.076 18.512 0.240 0.00 0.00 0.053 0.00 0.00 ATOM 2420HB2 GLU 473 0.343 19.214 1.761 0.00 0.00 0.053 0.00 0.00 ATOM 2421 CGGLU 473 0.223 20.581 0.183 0.00 0.00 −0.336 12.77 4.00 ATOM 2422 HG1 GLU473 0.089 21.436 0.846 0.00 0.00 0.053 0.00 0.00 ATOM 2423 HG2 GLU 473−0.347 20.705 −0.737 0.00 0.00 0.053 0.00 0.00 ATOM 2424 CD GLU 4731.696 20.342 −0.113 0.00 0.00 0.297 9.82 4.00 ATOM 2425 OE1 GLU 4732.014 19.291 −0.731 0.00 0.00 −0.534 8.17 −18.95 ATOM 2426 OE2 GLU 4732.524 21.206 0.282 0.00 0.00 −0.534 8.17 −18.95 ATOM 2427 N VAL 474−2.730 18.482 −0.752 0.00 0.00 −0.650 9.00 −17.40 ATOM 2428 HN VAL 474−2.331 17.583 −0.445 0.00 0.00 0.439 0.00 0.00 ATOM 2429 CA VAL 474−3.465 18.563 −1.979 0.00 0.00 0.158 9.40 4.00 ATOM 2430 HA VAL 474−2.910 19.246 −2.622 0.00 0.00 0.053 0.00 0.00 ATOM 2431 C VAL 474−4.812 19.084 −1.623 0.00 0.00 0.396 9.82 4.00 ATOM 2432 O VAL 474−5.289 18.874 −0.510 0.00 0.00 −0.396 8.17 −17.40 ATOM 2433 CB VAL 474−3.631 17.240 −2.661 0.00 0.00 −0.053 9.40 4.00 ATOM 2434 HB VAL 474−4.289 17.376 −3.519 0.00 0.00 0.053 0.00 0.00 ATOM 2435 CG1 VAL 474−2.245 16.752 −3.115 0.00 0.00 −0.159 16.15 4.00 ATOM 2436 HG11 VAL 474−2.344 15.788 −3.615 0.00 0.00 0.053 0.00 0.00 ATOM 2437 HG12 VAL 474−1.813 17.476 −3.806 0.00 0.00 0.053 0.00 0.00 ATOM 2438 HG13 VAL 474−1.595 16.645 −2.247 0.00 0.00 0.053 0.00 0.00 ATOM 2439 CG2 VAL 474−4.329 16.278 −1.684 0.00 0.00 −0.159 16.15 4.00 ATOM 2440 HG21 VAL 474−4.460 15.307 −2.161 0.00 0.00 0.053 0.00 0.00 ATOM 2441 HG22 VAL 474−3.719 16.163 −0.788 0.00 0.00 0.053 0.00 0.00 ATOM 2442 HG23 VAL 474−5.303 16.682 −1.409 0.00 0.00 0.053 0.00 0.00 ATOM 2443 N HIS 475−5.456 19.814 −2.548 0.00 0.00 −0.650 9.00 −17.40 ATOM 2444 HN HIS 475−5.045 19.974 −3.479 0.00 0.00 0.439 0.00 0.00 ATOM 2445 CA HIS 475−6.729 20.361 −2.200 0.00 0.00 0.158 9.40 4.00 ATOM 2446 HA HIS 475−6.996 20.059 −1.187 0.00 0.00 0.053 0.00 0.00 ATOM 2447 C HIS 475−7.769 19.864 −3.150 0.00 0.00 0.396 9.82 4.00 ATOM 2448 O HIS 475−7.496 19.607 −4.322 0.00 0.00 −0.396 8.17 −17.40 ATOM 2449 CB HIS 475−6.761 21.898 −2.188 0.00 0.00 −0.106 12.77 4.00 ATOM 2450 HB1 HIS 475−7.764 22.313 −2.287 0.00 0.00 0.053 0.00 0.00 ATOM 2451 HB2 HIS 475−6.184 22.351 −2.994 0.00 0.00 0.053 0.00 0.00 ATOM 2452 CG HIS 475−6.211 22.499 −0.926 0.00 0.00 0.241 7.26 0.60 ATOM 2453 ND1 HIS 475−6.913 22.551 0.258 0.00 0.00 −0.481 9.25 −17.40 ATOM 2454 CD2 HIS 475−5.013 23.092 −0.672 0.00 0.00 −0.177 10.80 0.60 ATOM 2455 HD2 HIS 475−4.214 23.215 −1.403 0.00 0.00 0.127 0.00 0.00 ATOM 2456 CE1 HIS 475−6.112 23.169 1.163 0.00 0.00 0.064 10.80 0.60 ATOM 2457 HE1 HIS 475−6.396 23.356 2.199 0.00 0.00 0.127 0.00 0.00 ATOM 2458 NE2 HIS 475−4.949 23.518 0.643 0.00 0.00 −0.292 9.25 −17.40 ATOM 2459 HE2 HIS 475−4.169 24.000 1.112 0.00 0.00 0.393 0.00 0.00 ATOM 2460 N ALA 476 −9.00619.713 −2.627 0.00 0.00 −0.650 9.00 −17.40 ATOM 2461 HN ALA 476 −9.15119.959 −1.637 0.00 0.00 0.439 0.00 0.00 ATOM 2462 CA ALA 476 −10.12719.228 −3.380 0.00 0.00 0.158 9.40 4.00 ATOM 2463 HA ALA 476 −9.80418.336 −3.917 0.00 0.00 0.053 0.00 0.00 ATOM 2464 C ALA 476 −10.53820.305 −4.322 0.00 0.00 0.396 9.82 4.00 ATOM 2465 O ALA 476 −9.71520.835 −5.063 0.00 0.00 −0.396 8.17 −17.40 ATOM 2466 CB ALA 476 −11.35318.894 −2.513 0.00 0.00 −0.159 16.15 4.00 ATOM 2467 HB1 ALA 476 −12.16118.533 −3.149 0.00 0.00 0.053 0.00 0.00 ATOM 2468 HB2 ALA 476 −11.08818.122 −1.790 0.00 0.00 0.053 0.00 0.00 ATOM 2469 HB3 ALA 476 −11.67919.789 −1.984 0.00 0.00 0.053 0.00 0.00 ATOM 2470 N THR 477 −11.84420.636 −4.341 0.00 0.00 −0.650 9.00 −17.40 ATOM 2471 HN THR 477 −12.51620.151 −3.729 0.00 0.00 0.439 0.00 0.00 ATOM 2472 CA THR 477 −12.28121.673 −5.226 0.00 0.00 0.158 9.40 4.00 ATOM 2473 HA THR 477 −11.44221.965 −5.858 0.00 0.00 0.053 0.00 0.00 ATOM 2474 C THR 477 −12.74422.833 −4.406 0.00 0.00 0.396 9.82 4.00 ATOM 2475 O THR 477 −13.53122.686 −3.471 0.00 0.00 −0.396 8.17 −17.40 ATOM 2476 CB THR 477 −13.41021.268 −6.134 0.00 0.00 0.060 9.40 4.00 ATOM 2477 HB THR 477 −13.13220.368 −6.683 0.00 0.00 0.053 0.00 0.00 ATOM 2478 OG1 THR 477 −13.66622.294 −7.082 0.00 0.00 −0.537 11.04 −17.40 ATOM 2479 HG1 THR 477−13.027 23.084 −6.915 0.00 0.00 0.424 0.00 0.00 ATOM 2480 CG2 THR 477−14.669 20.986 −5.297 0.00 0.00 −0.159 16.15 4.00 ATOM 2481 HG21 THR 477−15.486 20.693 −5.956 0.00 0.00 0.053 0.00 0.00 ATOM 2482 HG22 THR 477−14.464 20.180 −4.592 0.00 0.00 0.053 0.00 0.00 ATOM 2483 HG23 THR 477−14.950 21.885 −4.749 0.00 0.00 0.053 0.00 0.00 ATOM 2484 N VAL 478−12.216 24.026 −4.729 0.00 0.00 −0.650 9.00 −17.40 ATOM 2485 HN VAL 478−11.500 24.071 −5.468 0.00 0.00 0.439 0.00 0.00 ATOM 2486 CA VAL 478−12.617 25.236 −4.079 0.00 0.00 0.158 9.40 4.00 ATOM 2487 HA VAL 478−13.696 25.287 −4.224 0.00 0.00 0.053 0.00 0.00 ATOM 2488 C VAL 478−11.867 26.314 −4.783 0.00 0.00 0.396 9.82 4.00 ATOM 2489 O VAL 478−11.321 26.092 −5.862 0.00 0.00 −0.396 8.17 −17.40 ATOM 2490 CB VAL 478−12.260 25.315 −2.619 0.00 0.00 −0.053 9.40 4.00 ATOM 2491 HB VAL 478−12.525 24.374 −2.137 0.00 0.00 0.053 0.00 0.00 ATOM 2492 CG1 VAL 478−10.750 25.564 −2.486 0.00 0.00 −0.159 16.15 4.00 ATOM 2493 HG11 VAL 478−10.482 25.623 −1.431 0.00 0.00 0.053 0.00 0.00 ATOM 2494 HG12 VAL 478−10.204 24.745 −2.954 0.00 0.00 0.053 0.00 0.00 ATOM 2495 HG13 VAL 478−10.491 26.501 −2.979 0.00 0.00 0.053 0.00 0.00 ATOM 2496 CG2 VAL 478−13.127 26.397 −1.956 0.00 0.00 −0.159 16.15 4.00 ATOM 2497 HG21 VAL 478−12.878 26.464 −0.897 0.00 0.00 0.053 0.00 0.00 ATOM 2498 HG22 VAL 478−12.939 27.358 −2.435 0.00 0.00 0.053 0.00 0.00 ATOM 2499 HG23 VAL 478−14.180 26.137 −2.065 0.00 0.00 0.053 0.00 0.00 ATOM 2500 N TYR 479−11.830 27.523 −4.201 0.00 0.00 −0.650 9.00 −17.40 ATOM 2501 HN TYR 479−12.328 27.699 −3.317 0.00 0.00 0.439 0.00 0.00 ATOM 2502 CA TYR 479−11.083 28.557 −4.838 0.00 0.00 0.158 9.40 4.00 ATOM 2503 HA TYR 479−11.281 28.458 −5.905 0.00 0.00 0.053 0.00 0.00 ATOM 2504 C TYR 479−9.648 28.305 −4.491 0.00 0.00 0.396 9.82 4.00 ATOM 2505 O TYR 479−9.160 28.773 −3.463 0.00 0.00 −0.396 8.17 −17.40 ATOM 2506 CB TYR 479−11.470 29.956 −4.324 0.00 0.00 −0.106 12.77 4.00 ATOM 2507 HB1 TYR 479−11.218 30.027 −3.266 0.00 0.00 0.053 0.00 0.00 ATOM 2508 HB2 TYR 479−12.542 30.100 −4.462 0.00 0.00 0.053 0.00 0.00 ATOM 2509 CG TYR 479−10.715 30.981 −5.096 0.00 0.00 0.000 7.26 0.60 ATOM 2510 CD1 TYR 479−11.145 31.356 −6.347 0.00 0.00 −0.127 10.80 0.60 ATOM 2511 HD1 TYR 479−12.038 30.896 −6.770 0.00 0.00 0.127 0.00 0.00 ATOM 2512 CD2 TYR 479−9.590 31.575 −4.571 0.00 0.00 −0.127 10.80 0.60 ATOM 2513 HD2 TYR 479−9.242 31.291 −3.578 0.00 0.00 0.127 0.00 0.00 ATOM 2514 CE1 TYR 479−10.462 32.304 −7.070 0.00 0.00 −0.127 10.80 0.60 ATOM 2515 HE1 TYR 479−10.812 32.591 −8.061 0.00 0.00 0.127 0.00 0.00 ATOM 2516 CE2 TYR 479−8.902 32.524 −5.290 0.00 0.00 −0.127 10.80 0.60 ATOM 2517 HE2 TYR 479−8.011 32.987 −4.867 0.00 0.00 0.127 0.00 0.00 ATOM 2518 CZ TYR 479−9.337 32.889 −6.541 0.00 0.00 0.027 7.26 0.60 ATOM 2519 OH TYR 479−8.634 33.863 −7.281 0.00 0.00 −0.451 10.94 −17.40 ATOM 2520 HH TYR 479−7.792 34.149 −6.761 0.00 0.00 0.424 0.00 0.00 ATOM 2521 N GLY 480−8.934 27.541 −5.346 0.00 0.00 −0.650 9.00 −17.40 ATOM 2522 HN GLY 480−9.388 27.146 −6.182 0.00 0.00 0.439 0.00 0.00 ATOM 2523 CA GLY 480−7.546 27.278 −5.094 0.00 0.00 0.105 9.40 4.00 ATOM 2524 HA1 GLY 480−7.253 27.724 −4.144 0.00 0.00 0.053 0.00 0.00 ATOM 2525 HA2 GLY 480−6.939 27.705 −5.893 0.00 0.00 0.053 0.00 0.00 ATOM 2526 C GLY 480−7.313 25.796 −5.036 0.00 0.00 0.396 9.82 4.00 ATOM 2527 O GLY 480−6.307 25.305 −5.546 0.00 0.00 −0.396 8.17 −17.40 ATOM 2528 N SER 481−8.235 25.042 −4.409 0.00 0.00 −0.650 9.00 −17.40 ATOM 2529 HN SER 481−9.070 25.498 −4.015 0.00 0.00 0.439 0.00 0.00 ATOM 2530 CA SER 481−8.088 23.622 −4.273 0.00 0.00 0.158 9.40 4.00 ATOM 2531 HA SER 481−7.129 23.411 −3.801 0.00 0.00 0.053 0.00 0.00 ATOM 2532 C SER 481−8.140 23.000 −5.628 0.00 0.00 0.396 9.82 4.00 ATOM 2533 O SER 481−7.439 22.028 −5.896 0.00 0.00 −0.396 8.17 −17.40 ATOM 2534 CB SER 481−9.207 22.981 −3.429 0.00 0.00 0.007 12.77 4.00 ATOM 2535 HB1 SER 481−9.148 21.893 −3.471 0.00 0.00 0.053 0.00 0.00 ATOM 2536 HB2 SER 481−10.188 23.282 −3.796 0.00 0.00 0.053 0.00 0.00 ATOM 2537 OG SER 481−9.102 23.378 −2.068 0.00 0.00 −0.537 11.04 −17.40 ATOM 2538 HG SER 481−8.805 24.363 −2.019 0.00 0.00 0.424 0.00 0.00 ATOM 2539 N SER 482−8.971 23.550 −6.529 0.00 0.00 −0.650 9.00 −17.40 ATOM 2540 HN SER 482−9.479 24.415 −6.297 0.00 0.00 0.439 0.00 0.00 ATOM 2541 CA SER 482−9.153 22.937 −7.812 0.00 0.00 0.158 9.40 4.00 ATOM 2542 HA SER 482−9.577 21.943 −7.668 0.00 0.00 0.053 0.00 0.00 ATOM 2543 C SER 482−7.828 22.838 −8.488 0.00 0.00 0.396 9.82 4.00 ATOM 2544 O SER 482−7.469 21.793 −9.026 0.00 0.00 −0.396 8.17 −17.40 ATOM 2545 CB SER 482−10.065 23.751 −8.744 0.00 0.00 0.007 12.77 4.00 ATOM 2546 HB1 SER 482−10.998 23.995 −8.236 0.00 0.00 0.053 0.00 0.00 ATOM 2547 HB2 SER 482−10.293 23.176 −9.641 0.00 0.00 0.053 0.00 0.00 ATOM 2548 OG SER 482−9.421 24.959 −9.125 0.00 0.00 −0.537 11.04 −17.40 ATOM 2549 HG SER 482−8.440 24.939 −8.812 0.00 0.00 0.424 0.00 0.00 ATOM 2550 N THR 483−7.047 23.928 −8.449 0.00 0.00 −0.650 9.00 −17.40 ATOM 2551 HN THR 483−7.358 24.770 −7.945 0.00 0.00 0.439 0.00 0.00 ATOM 2552 CA THR 483−5.781 23.914 −9.111 0.00 0.00 0.158 9.40 4.00 ATOM 2553 HA THR 483−5.971 23.731 −10.169 0.00 0.00 0.053 0.00 0.00 ATOM 2554 C THR 483−4.974 22.816 −8.500 0.00 0.00 0.396 9.82 4.00 ATOM 2555 O THR 483−4.267 22.085 −9.192 0.00 0.00 −0.396 8.17 −17.40 ATOM 2556 CB THR 483−5.031 25.199 −8.925 0.00 0.00 0.060 9.40 4.00 ATOM 2557 HB THR 483−4.857 25.354 −7.860 0.00 0.00 0.053 0.00 0.00 ATOM 2558 OG1 THR 483−5.795 26.283 −9.434 0.00 0.00 −0.537 11.04 −17.40 ATOM 2559 HG1 THR 483−5.239 27.149 −9.385 0.00 0.00 0.424 0.00 0.00 ATOM 2560 CG2 THR 483−3.691 25.104 −9.670 0.00 0.00 −0.159 16.15 4.00 ATOM 2561 HG21 THR 483−3.137 26.034 −9.542 0.00 0.00 0.053 0.00 0.00 ATOM 2562 HG22 THR 483−3.109 24.276 −9.267 0.00 0.00 0.053 0.00 0.00 ATOM 2563 HG23 THR 483−3.876 24.935 −10.731 0.00 0.00 0.053 0.00 0.00 ATOM 2564 N LYS 484−5.079 22.671 −7.171 0.00 0.00 −0.650 9.00 −17.40 ATOM 2565 HN LYS 484−5.719 23.285 −6.647 0.00 0.00 0.439 0.00 0.00 ATOM 2566 CA LYS 484−4.323 21.685 −6.464 0.00 0.00 0.158 9.40 4.00 ATOM 2567 HA LYS 484−3.265 21.851 −6.667 0.00 0.00 0.053 0.00 0.00 ATOM 2568 C LYS 484−4.742 20.335 −6.945 0.00 0.00 0.396 9.82 4.00 ATOM 2569 O LYS 484−3.915 19.494 −7.288 0.00 0.00 −0.396 8.17 −17.40 ATOM 2570 CB LYS 484−4.621 21.725 −4.957 0.00 0.00 −0.106 12.77 4.00 ATOM 2571 HB1 LYS 484−3.988 21.052 −4.378 0.00 0.00 0.053 0.00 0.00 ATOM 2572 HB2 LYS 484−5.646 21.443 −4.716 0.00 0.00 0.053 0.00 0.00 ATOM 2573 CG LYS 484−4.420 23.110 −4.343 0.00 0.00 −0.106 12.77 4.00 ATOM 2574 HG1 LYS 484−4.637 23.149 −3.276 0.00 0.00 0.053 0.00 0.00 ATOM 2575 HG2 LYS 484−5.050 23.880 −4.789 0.00 0.00 0.053 0.00 0.00 ATOM 2576 CD LYS 484−2.992 23.636 −4.478 0.00 0.00 −0.106 12.77 4.00 ATOM 2577 HD1 LYS 484−2.924 24.722 −4.416 0.00 0.00 0.053 0.00 0.00 ATOM 2578 HD2 LYS 484−2.522 23.371 −5.425 0.00 0.00 0.053 0.00 0.00 ATOM 2579 CE LYS 484−2.048 23.110 −3.397 0.00 0.00 0.099 12.77 4.00 ATOM 2580 HE1 LYS 484−1.019 23.367 −3.649 0.00 0.00 0.053 0.00 0.00 ATOM 2581 HE2 LYS 484−2.139 22.026 −3.324 0.00 0.00 0.053 0.00 0.00 ATOM 2582 NZ LYS 484−2.395 23.716 −2.092 0.00 0.00 −0.045 13.25 −39.20 ATOM 2583 HZ1 LYS 484−1.757 23.359 −1.367 0.00 0.00 0.280 0.00 0.00 ATOM 2584 HZ2 LYS 484−2.305 24.740 −2.154 0.00 0.00 0.280 0.00 0.00 ATOM 2585 HZ3 LYS 484−3.365 23.471 −1.846 0.00 0.00 0.280 0.00 0.00 ATOM 2586 N ASN 485−6.063 20.108 −7.015 0.00 0.00 −0.650 9.00 −17.40 ATOM 2587 HN ASN 485−6.720 20.869 −6.790 0.00 0.00 0.439 0.00 0.00 ATOM 2588 CA ASN 485−6.573 18.829 −7.396 0.00 0.00 0.158 9.40 4.00 ATOM 2589 HA ASN 485−6.178 18.096 −6.693 0.00 0.00 0.053 0.00 0.00 ATOM 2590 C ASN 485−6.107 18.556 −8.784 0.00 0.00 0.396 9.82 4.00 ATOM 2591 O ASN 485−5.709 17.438 −9.109 0.00 0.00 −0.396 8.17 −17.40 ATOM 2592 CB ASN 485−8.112 18.787 −7.379 0.00 0.00 −0.106 12.77 4.00 ATOM 2593 HB1 ASN 485−8.486 19.345 −8.237 0.00 0.00 0.053 0.00 0.00 ATOM 2594 HB2 ASN 485−8.463 19.240 −6.452 0.00 0.00 0.053 0.00 0.00 ATOM 2595 CG ASN 485−8.561 17.335 −7.459 0.00 0.00 0.396 9.82 4.00 ATOM 2596 OD1 ASN 485−8.471 16.697 −8.507 0.00 0.00 −0.396 8.17 −17.40 ATOM 2597 ND2 ASN 485−9.057 16.795 −6.315 0.00 0.00 −0.879 13.25 −17.40 ATOM 2598 HD21 ASN485 −9.115 17.365 −5.459 0.00 0.00 0.439 0.00 0.00 ATOM 2599 HD22 ASN485 −9.375 15.816 −6.304 0.00 0.00 0.439 0.00 0.00 ATOM 2600 N ILE 486−6.116 19.597 −9.635 0.00 0.00 −0.650 9.00 −17.40 ATOM 2601 HN ILE 486−6.399 20.528 −9.296 0.00 0.00 0.439 0.00 0.00 ATOM 2602 CA ILE 486−5.738 19.429 −11.005 0.00 0.00 0.158 9.40 4.00 ATOM 2603 HA ILE 486−6.405 18.695 −11.457 0.00 0.00 0.053 0.00 0.00 ATOM 2604 C ILE 486−4.326 18.951 −11.046 0.00 0.00 0.396 9.82 4.00 ATOM 2605 O ILE 486−3.371 19.702 −10.857 0.00 0.00 −0.396 8.17 −17.40 ATOM 2606 CB ILE 486−5.804 20.702 −11.792 0.00 0.00 −0.053 9.40 4.00 ATOM 2607 HB ILE 486−5.204 21.452 −11.277 0.00 0.00 0.053 0.00 0.00 ATOM 2608 CG1 ILE 486−7.240 21.251 −11.791 0.00 0.00 −0.106 12.77 4.00 ATOM 2609 HG11 ILE 486−7.699 21.265 −10.802 0.00 0.00 0.053 0.00 0.00 ATOM 2610 HG12 ILE 486−7.925 20.677 −12.415 0.00 0.00 0.053 0.00 0.00 ATOM 2611 CG2 ILE 486−5.243 20.427 −13.196 0.00 0.00 −0.159 16.15 4.00 ATOM 2612 HG21 ILE 486−5.281 21.341 −13.788 0.00 0.00 0.053 0.00 0.00 ATOM 2613 HG22 ILE 486−4.210 20.090 −13.115 0.00 0.00 0.053 0.00 0.00 ATOM 2614 HG23 ILE 486−5.840 19.655 −13.682 0.00 0.00 0.053 0.00 0.00 ATOM 2615 CD1 ILE 486−7.343 22.687 −12.300 0.00 0.00 −0.159 16.15 4.00 ATOM 2616 HD11 ILE 486−8.384 23.009 −12.272 0.00 0.00 0.053 0.00 0.00 ATOM 2617 HD12 ILE 486−6.743 23.341 −11.667 0.00 0.00 0.053 0.00 0.00 ATOM 2618 HD13 ILE 486−6.975 22.737 −13.325 0.00 0.00 0.053 0.00 0.00 ATOM 2619 N PRO 487−4.207 17.684 −11.301 0.00 0.00 −0.422 9.00 −17.40 ATOM 2620 CA PRO 487−2.931 17.040 −11.373 0.00 0.00 0.158 9.40 4.00 ATOM 2621 HA PRO 487−2.466 17.109 −10.389 0.00 0.00 0.053 0.00 0.00 ATOM 2622 CD PRO 487−5.205 16.985 −12.087 0.00 0.00 0.105 12.77 4.00 ATOM 2623 HD1 PRO 487−5.569 17.718 −12.807 0.00 0.00 0.053 0.00 0.00 ATOM 2624 HD2 PRO 487−5.964 16.669 −11.372 0.00 0.00 0.053 0.00 0.00 ATOM 2625 C PRO 487−2.123 17.747 −12.394 0.00 0.00 0.396 9.82 4.00 ATOM 2626 O PRO 487−0.898 17.746 −12.276 0.00 0.00 −0.396 8.17 −17.40 ATOM 2627 CB PRO 487−3.214 15.623 −11.853 0.00 0.00 −0.106 12.77 4.00 ATOM 2628 HB1 PRO 487−3.406 14.954 −11.015 0.00 0.00 0.053 0.00 0.00 ATOM 2629 HB2 PRO 487−2.369 15.220 −12.412 0.00 0.00 0.053 0.00 0.00 ATOM 2630 CG PRO 487−4.457 15.810 −12.740 0.00 0.00 −0.106 12.77 4.00 ATOM 2631 HG1 PRO 487−5.065 14.905 −12.753 0.00 0.00 0.053 0.00 0.00 ATOM 2632 HG2 PRO 487−4.171 16.038 −13.767 0.00 0.00 0.053 0.00 0.00 ATOM 2633 N SER 488−2.776 18.321 −13.418 0.00 0.00 −0.650 9.00 −17.40 ATOM 2634 HN SER 488−3.803 18.279 −13.479 0.00 0.00 0.439 0.00 0.00 ATOM 2635 CA SER 488−2.012 18.989 −14.418 0.00 0.00 0.158 9.40 4.00 ATOM 2636 HA SER 488−1.360 18.220 −14.833 0.00 0.00 0.053 0.00 0.00 ATOM 2637 C SER 488−1.285 20.055 −13.693 0.00 0.00 0.396 9.82 4.00 ATOM 2638 O SER 488−0.065 20.165 −13.814 0.00 0.00 −0.396 8.17 −17.40 ATOM 2639 CB SER 488−2.876 19.662 −15.496 0.00 0.00 0.007 12.77 4.00 ATOM 2640 HB1 SER 488−3.532 20.405 −15.042 0.00 0.00 0.053 0.00 0.00 ATOM 2641 HB2 SER 488−3.488 18.918 −16.006 0.00 0.00 0.053 0.00 0.00 ATOM 2642 OG SER 488−2.050 20.307 −16.453 0.00 0.00 −0.537 11.04 −17.40 ATOM 2643 HG SER 488−1.409 20.954 −15.973 0.00 0.00 0.424 0.00 0.00 ATOM 2644 N TYR 489−2.025 20.795 −12.837 0.00 0.00 −0.650 9.00 −17.40 ATOM 2645 HN TYR 489−3.028 20.587 −12.731 0.00 0.00 0.439 0.00 0.00 ATOM 2646 CA TYR 489−1.448 21.860 −12.074 0.00 0.00 0.158 9.40 4.00 ATOM 2647 HA TYR 489−2.291 22.377 −11.615 0.00 0.00 0.053 0.00 0.00 ATOM 2648 C TYR 489−0.710 22.699 −13.060 0.00 0.00 0.396 9.82 4.00 ATOM 2649 O TYR 489−1.052 22.716 −14.244 0.00 0.00 −0.396 8.17 −17.40 ATOM 2650 CB TYR 489−0.420 21.293 −11.086 0.00 0.00 −0.106 12.77 4.00 ATOM 2651 HB1 TYR 4890.549 21.199 −11.575 0.00 0.00 0.053 0.00 0.00 ATOM 2652 HB2 TYR 489−0.743 20.311 −10.741 0.00 0.00 0.053 0.00 0.00 ATOM 2653 CG TYR 489−0.291 22.199 −9.922 0.00 0.00 0.000 7.26 0.60 ATOM 2654 CD1 TYR 489−1.257 22.125 −8.949 0.00 0.00 −0.127 10.80 0.60 ATOM 2655 HD1 TYR 489−2.082 21.422 −9.062 0.00 0.00 0.127 0.00 0.00 ATOM 2656 CD2 TYR 4890.757 23.078 −9.774 0.00 0.00 −0.127 10.80 0.60 ATOM 2657 HD2 TYR 4891.533 23.137 −10.537 0.00 0.00 0.127 0.00 0.00 ATOM 2658 CE1 TYR 489−1.196 22.924 −7.838 0.00 0.00 −0.127 10.80 0.60 ATOM 2659 HE1 TYR 489−1.970 22.859 −7.073 0.00 0.00 0.127 0.00 0.00 ATOM 2660 CE2 TYR 4890.822 23.883 −8.660 0.00 0.00 −0.127 10.80 0.60 ATOM 2661 HE2 TYR 4891.649 24.583 −8.542 0.00 0.00 0.127 0.00 0.00 ATOM 2662 CZ TYR 489−0.156 23.806 −7.694 0.00 0.00 0.027 7.26 0.60 ATOM 2663 OH TYR 489−0.097 24.626 −6.548 0.00 0.00 −0.451 10.94 −17.40 ATOM 2664 HH TYR 4890.482 25.454 −6.747 0.00 0.00 0.424 0.00 0.00 ATOM 2665 N VAL 490 0.26823.499 −12.604 0.00 0.00 −0.650 9.00 −17.40 ATOM 2666 HN VAL 490 0.44223.668 −11.603 0.00 0.00 0.439 0.00 0.00 ATOM 2667 CA VAL 490 1.04124.090 −13.645 0.00 0.00 0.158 9.40 4.00 ATOM 2668 HA VAL 490 0.41124.640 −14.344 0.00 0.00 0.053 0.00 0.00 ATOM 2669 C VAL 490 1.68022.891 −14.277 0.00 0.00 0.396 9.82 4.00 ATOM 2670 O VAL 490 2.37322.113 −13.624 0.00 0.00 −0.396 8.17 −17.40 ATOM 2671 CB VAL 490 2.05725.081 −13.165 0.00 0.00 −0.053 9.40 4.00 ATOM 2672 HB VAL 490 2.69824.600 −12.426 0.00 0.00 0.053 0.00 0.00 ATOM 2673 CG1 VAL 490 2.89825.553 −14.364 0.00 0.00 −0.159 16.15 4.00 ATOM 2674 HG11 VAL 490 3.64126.275 −14.025 0.00 0.00 0.053 0.00 0.00 ATOM 2675 HG12 VAL 490 3.40224.698 −14.814 0.00 0.00 0.053 0.00 0.00 ATOM 2676 HG13 VAL 490 2.24826.021 −15.103 0.00 0.00 0.053 0.00 0.00 ATOM 2677 CG2 VAL 490 1.28926.226 −12.478 0.00 0.00 −0.159 16.15 4.00 ATOM 2678 HG21 VAL 490 1.99626.971 −12.113 0.00 0.00 0.053 0.00 0.00 ATOM 2679 HG22 VAL 490 0.61026.690 −13.194 0.00 0.00 0.053 0.00 0.00 ATOM 2680 HG23 VAL 490 0.71625.829 −11.640 0.00 0.00 0.053 0.00 0.00 ATOM 2681 N LYS 491 1.40822.708 −15.580 0.00 0.00 −0.650 9.00 −17.40 ATOM 2682 HN LYS 491 0.94423.478 −16.083 0.00 0.00 0.439 0.00 0.00 ATOM 2683 CA LYS 491 1.71521.520 −16.324 0.00 0.00 0.158 9.40 4.00 ATOM 2684 HA LYS 491 1.08120.712 −15.959 0.00 0.00 0.053 0.00 0.00 ATOM 2685 C LYS 491 3.13921.075 −16.200 0.00 0.00 0.396 9.82 4.00 ATOM 2686 O LYS 491 3.98821.759 −15.631 0.00 0.00 −0.396 8.17 −17.40 ATOM 2687 CB LYS 491 1.34221.656 −17.807 0.00 0.00 −0.106 12.77 4.00 ATOM 2688 HB1 LYS 491 1.76620.859 −18.418 0.00 0.00 0.053 0.00 0.00 ATOM 2689 HB2 LYS 491 1.69222.593 −18.241 0.00 0.00 0.053 0.00 0.00 ATOM 2690 CG LYS 491 −0.17021.615 −18.036 0.00 0.00 −0.106 12.77 4.00 ATOM 2691 HG1 LYS 491 −0.56120.718 −17.555 0.00 0.00 0.053 0.00 0.00 ATOM 2692 HG2 LYS 491 −0.34921.588 −19.111 0.00 0.00 0.053 0.00 0.00 ATOM 2693 CD LYS 491 −0.94522.805 −17.476 0.00 0.00 −0.106 12.77 4.00 ATOM 2694 HD1 LYS 491 −0.59323.754 −17.880 0.00 0.00 0.053 0.00 0.00 ATOM 2695 HD2 LYS 491 −0.86122.879 −16.392 0.00 0.00 0.053 0.00 0.00 ATOM 2696 CE LYS 491 −2.44022.724 −17.793 0.00 0.00 0.099 12.77 4.00 ATOM 2697 HE1 LYS 491 −2.94623.618 −17.428 0.00 0.00 0.053 0.00 0.00 ATOM 2698 HE2 LYS 491 −2.87521.848 −17.311 0.00 0.00 0.053 0.00 0.00 ATOM 2699 NZ LYS 491 −2.64022.619 −19.256 0.00 0.00 −0.045 13.25 −39.20 ATOM 2700 HZ1 LYS 491−3.648 22.565 −19.462 0.00 0.00 0.280 0.00 0.00 ATOM 2701 HZ2 LYS 491−2.239 23.448 −19.718 0.00 0.00 0.280 0.00 0.00 ATOM 2702 HZ3 LYS 491−2.172 21.771 −19.607 0.00 0.00 0.280 0.00 0.00 ATOM 2703 N ASN 4923.399 19.865 −16.755 0.00 0.00 −0.650 9.00 −17.40 ATOM 2704 HN ASN 4922.617 19.385 −17.223 0.00 0.00 0.439 0.00 0.00 ATOM 2705 CA ASN 4924.671 19.192 −16.748 0.00 0.00 0.158 9.40 4.00 ATOM 2706 HA ASN 4925.361 19.867 −16.242 0.00 0.00 0.053 0.00 0.00 ATOM 2707 C ASN 492 5.02618.969 −18.196 0.00 0.00 0.396 9.82 4.00 ATOM 2708 O ASN 492 4.13218.867 −19.033 0.00 0.00 −0.396 8.17 −17.40 ATOM 2709 CB ASN 492 4.53517.774 −16.204 0.00 0.00 −0.106 12.77 4.00 ATOM 2710 HB1 ASN 492 5.50017.524 −15.764 0.00 0.00 0.053 0.00 0.00 ATOM 2711 HB2 ASN 492 4.28917.143 −17.058 0.00 0.00 0.053 0.00 0.00 ATOM 2712 CG ASN 492 3.42217.821 −15.177 0.00 0.00 0.396 9.82 4.00 ATOM 2713 OD1 ASN 492 3.50918.436 −14.120 0.00 0.00 −0.396 8.17 −17.40 ATOM 2714 ND2 ASN 492 2.29617.149 −15.534 0.00 0.00 −0.879 13.25 −17.40 ATOM 2715 HD21 ASN 4922.260 16.643 −16.431 0.00 0.00 0.439 0.00 0.00 ATOM 2716 HD22 ASN 4921.478 17.145 −14.908 0.00 0.00 0.439 0.00 0.00 ATOM 2717 N HIS 493 6.33318.905 −18.550 0.00 0.00 −0.650 9.00 −17.40 ATOM 2718 HN HIS 493 7.07419.059 −17.851 0.00 0.00 0.439 0.00 0.00 ATOM 2719 CA HIS 493 6.66618.617 −19.922 0.00 0.00 0.158 9.40 4.00 ATOM 2720 HA HIS 493 6.33717.600 −20.137 0.00 0.00 0.053 0.00 0.00 ATOM 2721 C HIS 493 8.15718.747 −20.068 0.00 0.00 0.396 9.82 4.00 ATOM 2722 O HIS 493 8.84619.118 −19.120 0.00 0.00 −0.396 8.17 −17.40 ATOM 2723 CB HIS 493 5.98319.562 −20.948 0.00 0.00 −0.106 12.77 4.00 ATOM 2724 HB1 HIS 493 5.21420.127 −20.422 0.00 0.00 0.053 0.00 0.00 ATOM 2725 HB2 HIS 493 5.54618.944 −21.732 0.00 0.00 0.053 0.00 0.00 ATOM 2726 CG HIS 493 6.88220.563 −21.624 0.00 0.00 0.241 7.26 0.60 ATOM 2727 ND1 HIS 493 7.41420.337 −22.876 0.00 0.00 −0.481 9.25 −17.40 ATOM 2728 CD2 HIS 493 7.36921.771 −21.230 0.00 0.00 −0.177 10.80 0.60 ATOM 2729 HD2 HIS 493 7.14322.250 −20.278 0.00 0.00 0.127 0.00 0.00 ATOM 2730 CE1 HIS 493 8.18721.410 −23.175 0.00 0.00 0.064 10.80 0.60 ATOM 2731 HE1 HIS 493 8.74021.520 −24.108 0.00 0.00 0.127 0.00 0.00 ATOM 2732 NE2 HIS 493 8.19222.307 −22.206 0.00 0.00 −0.292 9.25 −17.40 ATOM 2733 HE2 HIS 493 8.69623.205 −22.182 0.00 0.00 0.393 0.00 0.00 ATOM 2734 N GLY 494 8.69618.406 −21.262 0.00 0.00 −0.650 9.00 −17.40 ATOM 2735 HN GLY 494 8.07918.030 −21.996 0.00 0.00 0.439 0.00 0.00 ATOM 2736 CA GLY 494 10.09518.549 −21.543 0.00 0.00 0.105 9.40 4.00 ATOM 2737 HA1 GLY 494 10.53917.563 −21.407 0.00 0.00 0.053 0.00 0.00 ATOM 2738 HA2 GLY 494 10.47919.279 −20.830 0.00 0.00 0.053 0.00 0.00 ATOM 2739 C GLY 494 10.19519.028 −22.958 0.00 0.00 0.396 9.82 4.00 ATOM 2740 O GLY 494 9.33518.724 −23.783 0.00 0.00 −0.396 8.17 −17.40 ATOM 2741 N ILE 495 11.24819.808 −23.277 0.00 0.00 −0.650 9.00 −17.40 ATOM 2742 HN ILE 495 11.94320.049 −22.557 0.00 0.00 0.439 0.00 0.00 ATOM 2743 CA ILE 495 11.40520.304 −24.616 0.00 0.00 0.158 9.40 4.00 ATOM 2744 HA ILE 495 10.66119.814 −25.245 0.00 0.00 0.053 0.00 0.00 ATOM 2745 C ILE 495 12.79219.973 −25.070 0.00 0.00 0.396 9.82 4.00 ATOM 2746 O ILE 495 13.74920.122 −24.315 0.00 0.00 −0.396 8.17 −17.40 ATOM 2747 CB ILE 495 11.22121.802 −24.691 0.00 0.00 −0.053 9.40 4.00 ATOM 2748 HB ILE 495 10.25322.046 −24.253 0.00 0.00 0.053 0.00 0.00 ATOM 2749 CG1 ILE 495 11.07822.314 −26.137 0.00 0.00 −0.106 12.77 4.00 ATOM 2750 HG11 ILE 495 10.81823.372 −26.101 0.00 0.00 0.053 0.00 0.00 ATOM 2751 HG12 ILE 495 10.29021.741 −26.626 0.00 0.00 0.053 0.00 0.00 ATOM 2752 CG2 ILE 495 12.36322.463 −23.899 0.00 0.00 −0.159 16.15 4.00 ATOM 2753 HG21 ILE 495 12.25323.547 −23.938 0.00 0.00 0.053 0.00 0.00 ATOM 2754 HG22 ILE 495 12.32622.131 −22.861 0.00 0.00 0.053 0.00 0.00 ATOM 2755 HG23 ILE 495 13.32022.180 −24.336 0.00 0.00 0.053 0.00 0.00 ATOM 2756 CD1 ILE 495 12.34222.177 −26.980 0.00 0.00 −0.159 16.15 4.00 ATOM 2757 HD11 ILE 495 12.15422.561 −27.983 0.00 0.00 0.053 0.00 0.00 ATOM 2758 HD12 ILE 495 13.15022.746 −26.519 0.00 0.00 0.053 0.00 0.00 ATOM 2759 HD13 ILE 495 12.62721.127 −27.041 0.00 0.00 0.053 0.00 0.00 ATOM 2760 N LEU 496 12.95019.498 −26.321 0.00 0.00 −0.650 9.00 −17.40 ATOM 2761 HN LEU 496 12.13919.349 −26.938 0.00 0.00 0.439 0.00 0.00 ATOM 2762 CA LEU 496 14.28119.206 −26.767 0.00 0.00 0.158 9.40 4.00 ATOM 2763 HA LEU 496 14.81118.743 −25.934 0.00 0.00 0.053 0.00 0.00 ATOM 2764 C LEU 496 14.91420.499 −27.165 0.00 0.00 0.396 9.82 4.00 ATOM 2765 O LEU 496 14.87820.879 −28.334 0.00 0.00 −0.396 8.17 −17.40 ATOM 2766 CB LEU 496 14.35618.299 −28.011 0.00 0.00 −0.106 12.77 4.00 ATOM 2767 HB1 LEU 496 15.38518.307 −28.371 0.00 0.00 0.053 0.00 0.00 ATOM 2768 HB2 LEU 496 13.67718.702 −28.762 0.00 0.00 0.053 0.00 0.00 ATOM 2769 CG LEU 496 13.96316.824 −27.787 0.00 0.00 −0.053 9.40 4.00 ATOM 2770 HG LEU 496 13.91116.280 −28.730 0.00 0.00 0.053 0.00 0.00 ATOM 2771 CD1 LEU 496 14.98416.104 −26.892 0.00 0.00 −0.159 16.15 4.00 ATOM 2772 HD11 LEU 496 14.67915.067 −26.753 0.00 0.00 0.053 0.00 0.00 ATOM 2773 HD12 LEU 496 15.96616.133 −27.364 0.00 0.00 0.053 0.00 0.00 ATOM 2774 HD13 LEU 496 15.03216.601 −25.923 0.00 0.00 0.053 0.00 0.00 ATOM 2775 CD2 LEU 496 12.51716.687 −27.287 0.00 0.00 −0.159 16.15 4.00 ATOM 2776 HD21 LEU 496 12.28015.633 −27.142 0.00 0.00 0.053 0.00 0.00 ATOM 2777 HD22 LEU 496 12.40717.217 −26.341 0.00 0.00 0.053 0.00 0.00 ATOM 2778 HD23 LEU 496 11.83617.114 −28.023 0.00 0.00 0.053 0.00 0.00 ATOM 2779 N SER 497 15.50721.230 −26.199 0.00 0.00 −0.650 9.00 −17.40 ATOM 2780 HN SER 497 15.49420.925 −25.215 0.00 0.00 0.439 0.00 0.00 ATOM 2781 CA SER 497 16.15522.446 −26.592 0.00 0.00 0.158 9.40 4.00 ATOM 2782 HA SER 497 16.93422.208 −27.316 0.00 0.00 0.053 0.00 0.00 ATOM 2783 C SER 497 16.75323.083 −25.380 0.00 0.00 0.396 9.82 4.00 ATOM 2784 O SER 497 16.07723.275 −24.370 0.00 0.00 −0.396 8.17 −17.40 ATOM 2785 CB SER 497 15.20023.475 −27.219 0.00 0.00 0.007 12.77 4.00 ATOM 2786 HB1 SER 497 14.42223.743 −26.504 0.00 0.00 0.053 0.00 0.00 ATOM 2787 HB2 SER 497 14.73423.054 −28.110 0.00 0.00 0.053 0.00 0.00 ATOM 2788 OG SER 497 15.91924.644 −27.581 0.00 0.00 −0.537 11.04 −17.40 ATOM 2789 HG SER 497 16.89324.563 −27.255 0.00 0.00 0.424 0.00 0.00 ATOM 2790 N GLY 498 18.05023.438 −25.472 0.00 0.00 −0.650 9.00 −17.40 ATOM 2791 HN GLY 498 18.56723.250 −26.343 0.00 0.00 0.439 0.00 0.00 ATOM 2792 CA GLY 498 18.71924.073 −24.376 0.00 0.00 0.105 9.40 4.00 ATOM 2793 HA1 GLY 498 18.25225.047 −24.232 0.00 0.00 0.053 0.00 0.00 ATOM 2794 HA2 GLY 498 19.77024.169 −24.649 0.00 0.00 0.053 0.00 0.00 ATOM 2795 C GLY 498 18.54223.200 −23.183 0.00 0.00 0.396 9.82 4.00 ATOM 2796 O GLY 498 18.50221.976 −23.292 0.00 0.00 −0.396 8.17 −17.40 ATOM 2797 N ARG 499 18.43523.825 −21.996 0.00 0.00 −0.650 9.00 −17.40 ATOM 2798 HN ARG 499 18.50524.851 −21.939 0.00 0.00 0.439 0.00 0.00 ATOM 2799 CA ARG 499 18.22423.049 −20.817 0.00 0.00 0.158 9.40 4.00 ATOM 2800 HA ARG 499 18.70322.086 −20.995 0.00 0.00 0.053 0.00 0.00 ATOM 2801 C ARG 499 16.75022.929 −20.655 0.00 0.00 0.396 9.82 4.00 ATOM 2802 O ARG 499 15.98623.629 −21.317 0.00 0.00 −0.396 8.17 −17.40 ATOM 2803 CB ARG 499 18.86023.660 −19.565 0.00 0.00 −0.106 12.77 4.00 ATOM 2804 HB1 ARG 499 18.54623.123 −18.670 0.00 0.00 0.053 0.00 0.00 ATOM 2805 HB2 ARG 499 18.56924.704 −19.453 0.00 0.00 0.053 0.00 0.00 ATOM 2806 CG ARG 499 20.38623.598 −19.646 0.00 0.00 −0.106 12.77 4.00 ATOM 2807 HG1 ARG 499 20.70224.106 −20.557 0.00 0.00 0.053 0.00 0.00 ATOM 2808 HG2 ARG 499 20.68622.550 −19.668 0.00 0.00 0.053 0.00 0.00 ATOM 2809 CD ARG 499 21.09824.261 −18.472 0.00 0.00 0.374 12.77 4.00 ATOM 2810 HD1 ARG 499 20.88225.328 −18.532 0.00 0.00 0.053 0.00 0.00 ATOM 2811 HD2 ARG 499 22.16224.054 −18.589 0.00 0.00 0.053 0.00 0.00 ATOM 2812 NE ARG 499 20.54723.652 −17.233 0.00 0.00 −0.819 9.00 −24.67 ATOM 2813 HE ARG 499 19.59523.259 −17.229 0.00 0.00 0.407 0.00 0.00 ATOM 2814 CZ ARG 499 21.30723.616 −16.102 0.00 0.00 0.796 6.95 4.00 ATOM 2815 NH1 ARG 499 22.58324.100 −16.120 0.00 0.00 −0.746 9.00 −24.67 ATOM 2816 HH11 ARG 49923.156 24.072 −15.265 0.00 0.00 0.407 0.00 0.00 ATOM 2817 HH12 ARG 49922.973 24.493 −16.989 0.00 0.00 0.407 0.00 0.00 ATOM 2818 NH2 ARG 49920.790 23.087 −14.954 0.00 0.00 −0.746 9.00 −24.67 ATOM 2819 HH21 ARG499 21.361 23.058 −14.097 0.00 0.00 0.407 0.00 0.00 ATOM 2820 HH22 ARG499 19.829 22.717 −14.945 0.00 0.00 0.407 0.00 0.00 ATOM 2821 N ASP 50016.301 22.034 −19.761 0.00 0.00 −0.650 9.00 −17.40 ATOM 2822 HN ASP 50016.942 21.556 −19.112 0.00 0.00 0.439 0.00 0.00 ATOM 2823 CA ASP 50014.898 21.774 −19.749 0.00 0.00 0.158 9.40 4.00 ATOM 2824 HA ASP 50014.399 22.203 −20.618 0.00 0.00 0.053 0.00 0.00 ATOM 2825 C ASP 50014.243 22.342 −18.548 0.00 0.00 0.396 9.82 4.00 ATOM 2826 O ASP 50014.844 22.532 −17.496 0.00 0.00 −0.396 8.17 −17.40 ATOM 2827 CB ASP 50014.566 20.276 −19.673 0.00 0.00 −0.336 12.77 4.00 ATOM 2828 HB1 ASP 50013.486 20.176 −19.564 0.00 0.00 0.053 0.00 0.00 ATOM 2829 HB2 ASP 50015.085 19.860 −18.809 0.00 0.00 0.053 0.00 0.00 ATOM 2830 CG ASP 50015.043 19.627 −20.954 0.00 0.00 0.297 9.82 4.00 ATOM 2831 OD1 ASP 50014.814 20.241 −22.027 0.00 0.00 −0.534 8.17 −18.95 ATOM 2832 OD2 ASP 50015.634 18.516 −20.887 0.00 0.00 −0.534 8.17 −18.95 ATOM 2833 N LEU 50112.960 22.672 −18.730 0.00 0.00 −0.650 9.00 −17.40 ATOM 2834 HN LEU 50112.592 22.750 −19.689 0.00 0.00 0.439 0.00 0.00 ATOM 2835 CA LEU 50112.092 22.917 −17.633 0.00 0.00 0.158 9.40 4.00 ATOM 2836 HA LEU 50112.630 23.072 −16.698 0.00 0.00 0.053 0.00 0.00 ATOM 2837 C LEU 50111.346 21.626 −17.708 0.00 0.00 0.396 9.82 4.00 ATOM 2838 O LEU 50110.991 21.207 −18.808 0.00 0.00 −0.396 8.17 −17.40 ATOM 2839 CB LEU 50111.121 24.092 −17.876 0.00 0.00 −0.106 12.77 4.00 ATOM 2840 HB1 LEU 50110.396 24.231 −17.074 0.00 0.00 0.053 0.00 0.00 ATOM 2841 HB2 LEU 50110.525 23.984 −18.782 0.00 0.00 0.053 0.00 0.00 ATOM 2842 CG LEU 50111.830 25.460 −18.021 0.00 0.00 −0.053 9.40 4.00 ATOM 2843 HG LEU 50112.447 25.683 −17.151 0.00 0.00 0.053 0.00 0.00 ATOM 2844 CD1 LEU 50112.746 25.490 −19.256 0.00 0.00 −0.159 16.15 4.00 ATOM 2845 HD11 LEU 50113.228 26.465 −19.328 0.00 0.00 0.053 0.00 0.00 ATOM 2846 HD12 LEU 50113.507 24.715 −19.164 0.00 0.00 0.053 0.00 0.00 ATOM 2847 HD13 LEU 50112.153 25.312 −20.153 0.00 0.00 0.053 0.00 0.00 ATOM 2848 CD2 LEU 50110.830 26.630 −18.004 0.00 0.00 −0.159 16.15 4.00 ATOM 2849 HD21 LEU 50111.370 27.571 −18.108 0.00 0.00 0.053 0.00 0.00 ATOM 2850 HD22 LEU 50110.128 26.521 −18.831 0.00 0.00 0.053 0.00 0.00 ATOM 2851 HD23 LEU 50110.283 26.628 −17.061 0.00 0.00 0.053 0.00 0.00 ATOM 2852 N GLN 50211.078 20.914 −16.599 0.00 0.00 −0.650 9.00 −17.40 ATOM 2853 HN GLN 50211.257 21.252 −15.643 0.00 0.00 0.439 0.00 0.00 ATOM 2854 CA GLN 50210.512 19.626 −16.901 0.00 0.00 0.158 9.40 4.00 ATOM 2855 HA GLN 50210.071 19.567 −17.896 0.00 0.00 0.053 0.00 0.00 ATOM 2856 C GLN 5029.417 19.220 −15.964 0.00 0.00 0.396 9.82 4.00 ATOM 2857 O GLN 502 8.72720.060 −15.400 0.00 0.00 −0.396 8.17 −17.40 ATOM 2858 CB GLN 502 11.57318.516 −17.007 0.00 0.00 −0.106 12.77 4.00 ATOM 2859 HB1 GLN 502 12.26818.791 −17.801 0.00 0.00 0.053 0.00 0.00 ATOM 2860 HB2 GLN 502 11.06017.583 −17.242 0.00 0.00 0.053 0.00 0.00 ATOM 2861 CG GLN 502 12.40318.268 −15.749 0.00 0.00 −0.106 12.77 4.00 ATOM 2862 HG1 GLN 502 11.70517.897 −14.998 0.00 0.00 0.053 0.00 0.00 ATOM 2863 HG2 GLN 502 12.83719.232 −15.482 0.00 0.00 0.053 0.00 0.00 ATOM 2864 CD GLN 502 13.45317.236 −16.138 0.00 0.00 0.396 9.82 4.00 ATOM 2865 OE1 GLN 502 13.60216.914 −17.316 0.00 0.00 −0.396 8.17 −17.40 ATOM 2866 NE2 GLN 502 14.19816.703 −15.133 0.00 0.00 −0.879 13.25 −17.40 ATOM 2867 HE21 GLN 50214.039 17.002 −14.160 0.00 0.00 0.439 0.00 0.00 ATOM 2868 HE22 GLN 50214.921 16.000 −15.345 0.00 0.00 0.439 0.00 0.00 ATOM 2869 N PHE 5039.219 17.895 −15.798 0.00 0.00 −0.650 9.00 −17.40 ATOM 2870 HN PHE 5039.899 17.244 −16.216 0.00 0.00 0.439 0.00 0.00 ATOM 2871 CA PHE 5038.108 17.344 −15.068 0.00 0.00 0.158 9.40 4.00 ATOM 2872 HA PHE 5037.223 17.392 −15.703 0.00 0.00 0.053 0.00 0.00 ATOM 2873 C PHE 503 7.79418.060 −13.800 0.00 0.00 0.396 9.82 4.00 ATOM 2874 O PHE 503 8.63918.232 −12.923 0.00 0.00 −0.396 8.17 −17.40 ATOM 2875 CB PHE 503 8.17615.820 −14.913 0.00 0.00 −0.106 12.77 4.00 ATOM 2876 HB1 PHE 503 7.54915.446 −14.103 0.00 0.00 0.053 0.00 0.00 ATOM 2877 HB2 PHE 503 9.18215.459 −14.700 0.00 0.00 0.053 0.00 0.00 ATOM 2878 CG PHE 503 7.68315.515 −16.268 0.00 0.00 0.000 7.26 0.60 ATOM 2879 CD1 PHE 503 6.32715.447 −16.464 0.00 0.00 −0.127 10.80 0.60 ATOM 2880 HD1 PHE 503 5.64915.586 −15.622 0.00 0.00 0.127 0.00 0.00 ATOM 2881 CD2 PHE 503 8.55315.371 −17.320 0.00 0.00 −0.127 10.80 0.60 ATOM 2882 HD2 PHE 503 9.62815.449 −17.160 0.00 0.00 0.127 0.00 0.00 ATOM 2883 CE1 PHE 503 5.82215.206 −17.710 0.00 0.00 −0.127 10.80 0.60 ATOM 2884 HE1 PHE 503 4.74715.138 −17.874 0.00 0.00 0.127 0.00 0.00 ATOM 2885 CE2 PHE 503 8.05715.128 −18.572 0.00 0.00 −0.127 10.80 0.60 ATOM 2886 HE2 PHE 503 8.73114.997 −19.418 0.00 0.00 0.127 0.00 0.00 ATOM 2887 CZ PHE 503 6.70115.052 −18.745 0.00 0.00 −0.127 10.80 0.60 ATOM 2888 HZ PHE 503 6.30814.862 −19.744 0.00 0.00 0.127 0.00 0.00 ATOM 2889 N LEU 504 6.52318.529 −13.733 0.00 0.00 −0.650 9.00 −17.40 ATOM 2890 HN LEU 504 5.88218.298 −14.505 0.00 0.00 0.439 0.00 0.00 ATOM 2891 CA LEU 504 6.01819.325 −12.655 0.00 0.00 0.158 9.40 4.00 ATOM 2892 HA LEU 504 6.90119.729 −12.159 0.00 0.00 0.053 0.00 0.00 ATOM 2893 C LEU 504 5.24018.380 −11.800 0.00 0.00 0.396 9.82 4.00 ATOM 2894 O LEU 504 4.88117.289 −12.234 0.00 0.00 −0.396 8.17 −17.40 ATOM 2895 CB LEU 504 5.08320.450 −13.180 0.00 0.00 −0.106 12.77 4.00 ATOM 2896 HB1 LEU 504 4.10419.995 −13.333 0.00 0.00 0.053 0.00 0.00 ATOM 2897 HB2 LEU 504 5.52020.809 −14.112 0.00 0.00 0.053 0.00 0.00 ATOM 2898 CG LEU 504 4.81321.724 −12.339 0.00 0.00 −0.053 9.40 4.00 ATOM 2899 HG LEU 504 4.06122.323 −12.854 0.00 0.00 0.053 0.00 0.00 ATOM 2900 CD1 LEU 504 4.29721.439 −10.927 0.00 0.00 −0.159 16.15 4.00 ATOM 2901 HD11 LEU 504 4.13322.380 −10.403 0.00 0.00 0.053 0.00 0.00 ATOM 2902 HD12 LEU 504 3.35820.888 −10.987 0.00 0.00 0.053 0.00 0.00 ATOM 2903 HD13 LEU 504 5.03220.845 −10.384 0.00 0.00 0.053 0.00 0.00 ATOM 2904 CD2 LEU 504 5.98122.719 −12.404 0.00 0.00 −0.159 16.15 4.00 ATOM 2905 HD21 LEU 504 5.74623.595 −11.800 0.00 0.00 0.053 0.00 0.00 ATOM 2906 HD22 LEU 504 6.88422.245 −12.020 0.00 0.00 0.053 0.00 0.00 ATOM 2907 HD23 LEU 504 6.14223.024 −13.438 0.00 0.00 0.053 0.00 0.00 ATOM 2908 N LEU 505 5.06018.764 −10.527 0.00 0.00 −0.650 9.00 −17.40 ATOM 2909 HN LEU 505 5.52019.643 −10.249 0.00 0.00 0.439 0.00 0.00 ATOM 2910 CA LEU 505 4.30718.100 −9.511 0.00 0.00 0.158 9.40 4.00 ATOM 2911 HA LEU 505 3.43718.722 −9.298 0.00 0.00 0.053 0.00 0.00 ATOM 2912 C LEU 505 5.195 17.969−8.323 0.00 0.00 0.396 9.82 4.00 ATOM 2913 O LEU 505 6.232 18.626 −8.2480.00 0.00 −0.396 8.17 −17.40 ATOM 2914 CB LEU 505 3.578 16.788 −9.8720.00 0.00 −0.106 12.77 4.00 ATOM 2915 HB1 LEU 505 3.403 16.162 −8.9970.00 0.00 0.053 0.00 0.00 ATOM 2916 HB2 LEU 505 4.146 16.185 −10.5800.00 0.00 0.053 0.00 0.00 ATOM 2917 CG LEU 505 2.192 17.049 −10.519 0.000.00 −0.053 9.40 4.00 ATOM 2918 HG LEU 505 1.589 16.144 −10.447 0.000.00 0.053 0.00 0.00 ATOM 2919 CD1 LEU 505 1.500 18.196 −9.776 0.00 0.00−0.159 16.15 4.00 ATOM 2920 HD11 LEU 505 0.525 18.385 −10.225 0.00 0.000.053 0.00 0.00 ATOM 2921 HD12 LEU 505 1.370 17.925 −8.728 0.00 0.000.053 0.00 0.00 ATOM 2922 HD13 LEU 505 2.112 19.096 −9.845 0.00 0.000.053 0.00 0.00 ATOM 2923 CD2 LEU 505 2.173 17.224 −12.045 0.00 0.00−0.159 16.15 4.00 ATOM 2924 HD21 LEU 505 1.150 17.400 −12.378 0.00 0.000.053 0.00 0.00 ATOM 2925 HD22 LEU 505 2.796 18.074 −12.322 0.00 0.000.053 0.00 0.00 ATOM 2926 HD23 LEU 505 2.559 16.322 −12.520 0.00 0.000.053 0.00 0.00 ATOM 2927 N ARG 506 4.823 17.117 −7.358 0.00 0.00 −0.6509.00 −17.40 ATOM 2928 HN ARG 506 4.004 16.503 −7.476 0.00 0.00 0.4390.00 0.00 ATOM 2929 CA ARG 506 5.600 17.089 −6.160 0.00 0.00 0.158 9.404.00 ATOM 2930 HA ARG 506 6.242 17.969 −6.196 0.00 0.00 0.053 0.00 0.00ATOM 2931 C ARG 506 6.370 15.817 −6.198 0.00 0.00 0.396 9.82 4.00 ATOM2932 O ARG 506 5.911 14.817 −6.747 0.00 0.00 −0.396 8.17 −17.40 ATOM2933 CB ARG 506 4.692 17.125 −4.917 0.00 0.00 −0.106 12.77 4.00 ATOM2934 HB1 ARG 506 4.482 16.096 −4.623 0.00 0.00 0.053 0.00 0.00 ATOM 2935HB2 ARG 506 3.774 17.648 −5.186 0.00 0.00 0.053 0.00 0.00 ATOM 2936 CGARG 506 5.275 17.834 −3.696 0.00 0.00 −0.106 12.77 4.00 ATOM 2937 HG1ARG 506 5.954 18.628 −4.005 0.00 0.00 0.053 0.00 0.00 ATOM 2938 HG2 ARG506 5.827 17.130 −3.074 0.00 0.00 0.053 0.00 0.00 ATOM 2939 CD ARG 5064.157 18.453 −2.852 0.00 0.00 0.374 12.77 4.00 ATOM 2940 HD1 ARG 5064.656 19.064 −2.099 0.00 0.00 0.053 0.00 0.00 ATOM 2941 HD2 ARG 5063.610 17.614 −2.421 0.00 0.00 0.053 0.00 0.00 ATOM 2942 NE ARG 506 3.33019.260 −3.799 0.00 0.00 −0.819 9.00 −24.67 ATOM 2943 HE ARG 506 2.60818.793 −4.365 0.00 0.00 0.407 0.00 0.00 ATOM 2944 CZ ARG 506 3.51620.606 −3.926 0.00 0.00 0.796 6.95 4.00 ATOM 2945 NH1 ARG 506 4.33821.271 −3.064 0.00 0.00 −0.746 9.00 −24.67 ATOM 2946 HH11 ARG 506 4.47522.287 −3.164 0.00 0.00 0.407 0.00 0.00 ATOM 2947 HH12 ARG 506 4.82120.757 −2.313 0.00 0.00 0.407 0.00 0.00 ATOM 2948 NH2 ARG 506 2.87921.292 −4.921 0.00 0.00 −0.746 9.00 −24.67 ATOM 2949 HH21 ARG 506 3.01922.308 −5.017 0.00 0.00 0.407 0.00 0.00 ATOM 2950 HH22 ARG 506 2.25920.793 −5.575 0.00 0.00 0.407 0.00 0.00 ATOM 2951 N GLU 507 7.593 15.825−5.649 0.00 0.00 −0.650 9.00 −17.40 ATOM 2952 HN GLU 507 7.966 16.663−5.180 0.00 0.00 0.439 0.00 0.00 ATOM 2953 CA GLU 507 8.355 14.623−5.742 0.00 0.00 0.158 9.40 4.00 ATOM 2954 HA GLU 507 7.812 13.946−6.401 0.00 0.00 0.053 0.00 0.00 ATOM 2955 C GLU 507 8.476 14.064 −4.3570.00 0.00 0.396 9.82 4.00 ATOM 2956 O GLU 507 8.864 14.772 −3.429 0.000.00 −0.396 8.17 −17.40 ATOM 2957 CB GLU 507 9.705 14.898 −6.417 0.000.00 −0.106 12.77 4.00 ATOM 2958 HB1 GLU 507 10.271 13.967 −6.444 0.000.00 0.053 0.00 0.00 ATOM 2959 HB2 GLU 507 10.234 15.651 −5.832 0.000.00 0.053 0.00 0.00 ATOM 2960 CG GLU 507 9.438 15.410 −7.842 0.00 0.00−0.336 12.77 4.00 ATOM 2961 HG1 GLU 507 8.765 16.268 −7.835 0.00 0.000.053 0.00 0.00 ATOM 2962 HG2 GLU 507 8.981 14.638 −8.461 0.00 0.000.053 0.00 0.00 ATOM 2963 CD GLU 507 10.725 15.842 −8.523 0.00 0.000.297 9.82 4.00 ATOM 2964 OE1 GLU 507 11.744 16.043 −7.809 0.00 0.00−0.534 8.17 −18.95 ATOM 2965 OE2 GLU 507 10.708 15.964 −9.777 0.00 0.00−0.534 8.17 −18.95 ATOM 2966 N THR 508 8.111 12.772 −4.177 0.00 0.00−0.650 9.00 −17.40 ATOM 2967 HN THR 508 7.836 12.194 −4.984 0.00 0.000.439 0.00 0.00 ATOM 2968 CA THR 508 8.109 12.212 −2.853 0.00 0.00 0.1589.40 4.00 ATOM 2969 HA THR 508 8.456 12.935 −2.115 0.00 0.00 0.053 0.000.00 ATOM 2970 C THR 508 8.998 11.023 −2.766 0.00 0.00 0.396 9.82 4.00ATOM 2971 O THR 508 9.220 10.289 −3.729 0.00 0.00 −0.396 8.17 −17.40ATOM 2972 CB THR 508 6.776 11.733 −2.357 0.00 0.00 0.060 9.40 4.00 ATOM2973 HB THR 508 6.051 12.533 −2.507 0.00 0.00 0.053 0.00 0.00 ATOM 2974OG1 THR 508 6.865 11.385 −0.982 0.00 0.00 −0.537 11.04 −17.40 ATOM 2975HG1 THR 508 6.649 12.210 −0.404 0.00 0.00 0.424 0.00 0.00 ATOM 2976 CG2THR 508 6.388 10.489 −3.162 0.00 0.00 −0.159 16.15 4.00 ATOM 2977 HG21THR 508 5.421 10.121 −2.820 0.00 0.00 0.053 0.00 0.00 ATOM 2978 HG22 THR508 6.325 10.745 −4.220 0.00 0.00 0.053 0.00 0.00 ATOM 2979 HG23 THR 5087.142 9.714 −3.020 0.00 0.00 0.053 0.00 0.00 ATOM 2980 N LYS 509 9.52010.837 −1.545 0.00 0.00 −0.650 9.00 −17.40 ATOM 2981 HN LYS 509 9.23511.506 −0.815 0.00 0.00 0.439 0.00 0.00 ATOM 2982 CA LYS 509 10.4299.810 −1.150 0.00 0.00 0.158 9.40 4.00 ATOM 2983 HA LYS 509 11.242 9.721−1.870 0.00 0.00 0.053 0.00 0.00 ATOM 2984 C LYS 509 9.723 8.483 −1.0650.00 0.00 0.396 9.82 4.00 ATOM 2985 O LYS 509 10.332 7.443 −1.306 0.000.00 −0.396 8.17 −17.40 ATOM 2986 CB LYS 509 11.028 10.126 0.230 0.000.00 −0.106 12.77 4.00 ATOM 2987 HB1 LYS 509 11.697 9.337 0.573 0.000.00 0.053 0.00 0.00 ATOM 2988 HB2 LYS 509 10.256 10.242 0.991 0.00 0.000.053 0.00 0.00 ATOM 2989 CG LYS 509 11.840 11.425 0.216 0.00 0.00−0.106 12.77 4.00 ATOM 2990 HG1 LYS 509 11.293 12.162 −0.372 0.00 0.000.053 0.00 0.00 ATOM 2991 HG2 LYS 509 12.810 11.215 −0.235 0.00 0.000.053 0.00 0.00 ATOM 2992 CD LYS 509 12.095 12.034 1.596 0.00 0.00−0.106 12.77 4.00 ATOM 2993 HD1 LYS 509 12.619 11.356 2.270 0.00 0.000.053 0.00 0.00 ATOM 2994 HD2 LYS 509 11.178 12.315 2.113 0.00 0.000.053 0.00 0.00 ATOM 2995 CE LYS 509 12.947 13.305 1.540 0.00 0.00 0.09912.77 4.00 ATOM 2996 HE1 LYS 509 12.614 13.946 0.724 0.00 0.00 0.0530.00 0.00 ATOM 2997 HE2 LYS 509 13.994 13.050 1.379 0.00 0.00 0.053 0.000.00 ATOM 2998 NZ LYS 509 12.831 14.055 2.810 0.00 0.00 −0.045 13.25−39.20 ATOM 2999 HZ1 LYS 509 13.408 14.907 2.760 0.00 0.00 0.280 0.000.00 ATOM 3000 HZ2 LYS 509 11.847 14.316 2.967 0.00 0.00 0.280 0.00 0.00ATOM 3001 HZ3 LYS 509 13.157 13.465 3.589 0.00 0.00 0.280 0.00 0.00 ATOM3002 N LEU 510 8.419 8.477 −0.715 0.00 0.00 −0.650 9.00 −17.40 ATOM 3003HN LEU 510 7.911 9.368 −0.624 0.00 0.00 0.439 0.00 0.00 ATOM 3004 CA LEU510 7.732 7.235 −0.467 0.00 0.00 0.158 9.40 4.00 ATOM 3005 HA LEU 5108.409 6.507 −0.020 0.00 0.00 0.053 0.00 0.00 ATOM 3006 C LEU 510 7.1976.660 −1.756 0.00 0.00 0.396 9.82 4.00 ATOM 3007 O LEU 510 6.411 7.297−2.454 0.00 0.00 −0.396 8.17 −17.40 ATOM 3008 CB LEU 510 6.552 7.4180.512 0.00 0.00 −0.106 12.77 4.00 ATOM 3009 HB1 LEU 510 5.753 7.935−0.019 0.00 0.00 0.053 0.00 0.00 ATOM 3010 HB2 LEU 510 6.906 8.009 1.3570.00 0.00 0.053 0.00 0.00 ATOM 3011 CG LEU 510 5.945 6.120 1.090 0.000.00 −0.053 9.40 4.00 ATOM 3012 HG LEU 510 5.157 6.315 1.818 0.00 0.000.053 0.00 0.00 ATOM 3013 CD1 LEU 510 5.318 5.230 0.006 0.00 0.00 −0.15916.15 4.00 ATOM 3014 HD11 LEU 510 4.906 4.332 0.466 0.00 0.00 0.053 0.000.00 ATOM 3015 HD12 LEU 510 4.521 5.777 −0.498 0.00 0.00 0.053 0.00 0.00ATOM 3016 HD13 LEU 510 6.081 4.949 −0.720 0.00 0.00 0.053 0.00 0.00 ATOM3017 CD2 LEU 510 6.961 5.380 1.976 0.00 0.00 −0.159 16.15 4.00 ATOM 3018HD21 LEU 510 6.507 4.471 2.369 0.00 0.00 0.053 0.00 0.00 ATOM 3019 HD22LEU 510 7.839 5.120 1.384 0.00 0.00 0.053 0.00 0.00 ATOM 3020 HD23 LEU510 7.259 6.024 2.804 0.00 0.00 0.053 0.00 0.00 ATOM 3021 N PHE 5117.606 5.409 −2.075 0.00 0.00 −0.650 9.00 −17.40 ATOM 3022 HN PHE 5118.247 4.942 −1.418 0.00 0.00 0.439 0.00 0.00 ATOM 3023 CA PHE 511 7.2224.671 −3.257 0.00 0.00 0.158 9.40 4.00 ATOM 3024 HA PHE 511 7.271 5.337−4.118 0.00 0.00 0.053 0.00 0.00 ATOM 3025 C PHE 511 5.831 4.166 −3.0770.00 0.00 0.396 9.82 4.00 ATOM 3026 O PHE 511 5.579 3.223 −2.329 0.000.00 −0.396 8.17 17.40 ATOM 3027 CB PHE 511 8.145 3.462 −3.509 0.00 0.00−0.106 12.77 4.00 ATOM 3028 HB1 PHE 511 8.284 2.889 −2.592 0.00 0.000.053 0.00 0.00 ATOM 3029 HB2 PHE 511 9.123 3.793 −3.858 0.00 0.00 0.0530.00 0.00 ATOM 3030 CG PHE 511 7.557 2.560 −4.543 0.00 0.00 0.000 7.260.60 ATOM 3031 CD1 PHE 511 7.651 2.846 −5.886 0.00 0.00 −0.127 10.800.60 ATOM 3032 HD1 PHE 511 8.159 3.754 −6.211 0.00 0.00 0.127 0.00 0.00ATOM 3033 CD2 PHE 511 6.924 1.399 −4.157 0.00 0.00 −0.127 10.80 0.60ATOM 3034 HD2 PHE 511 6.853 1.153 −3.097 0.00 0.00 0.127 0.00 0.00 ATOM3035 CE1 PHE 511 7.109 1.996 −6.822 0.00 0.00 −0.127 10.80 0.60 ATOM3036 HE1 PHE 511 7.185 2.237 −7.882 0.00 0.00 0.127 0.00 0.00 ATOM 3037CE2 PHE 511 6.381 0.546 −5.088 0.00 0.00 −0.127 10.80 0.60 ATOM 3038 HE2PHE 511 5.879 −0.366 −4.765 0.00 0.00 0.127 0.00 0.00 ATOM 3039 CZ PHE511 6.472 0.844 −6.426 0.00 0.00 −0.127 10.80 0.60 ATOM 3040 HZ PHE 5116.042 0.172 −7.168 0.00 0.00 0.127 0.00 0.00 ATOM 3041 N VAL 512 4.8754.831 −3.743 0.00 0.00 −0.650 9.00 −17.40 ATOM 3042 HN VAL 512 5.1395.606 −4.368 0.00 0.00 0.439 0.00 0.00 ATOM 3043 CA VAL 512 3.496 4.483−3.601 0.00 0.00 0.158 9.40 4.00 ATOM 3044 HA VAL 512 3.327 4.209 −2.5600.00 0.00 0.053 0.00 0.00 ATOM 3045 C VAL 512 3.006 3.329 −4.445 0.000.00 0.396 9.82 4.00 ATOM 3046 O VAL 512 2.026 2.691 −4.067 0.00 0.00−0.396 8.17 −17.40 ATOM 3047 CB VAL 512 2.607 5.684 −3.513 0.00 0.00−0.053 9.40 4.00 ATOM 3048 HB VAL 512 2.694 6.123 −2.519 0.00 0.00 0.0530.00 0.00 ATOM 3049 CG1 VAL 512 3.035 6.706 −4.568 0.00 0.00 −0.15916.15 4.00 ATOM 3050 HG11 VAL 512 2.390 7.583 −4.508 0.00 0.00 0.0530.00 0.00 ATOM 3051 HG12 VAL 512 4.068 7.003 −4.389 0.00 0.00 0.053 0.000.00 ATOM 3052 HG13 VAL 512 2.952 6.262 −5.560 0.00 0.00 0.053 0.00 0.00ATOM 3053 CG2 VAL 512 1.145 5.221 −3.468 0.00 0.00 −0.159 16.15 4.00ATOM 3054 HG21 VAL 512 0.490 6.090 −3.404 0.00 0.00 0.053 0.00 0.00 ATOM3055 HG22 VAL 512 0.914 4.658 −4.372 0.00 0.00 0.053 0.00 0.00 ATOM 3056HG23 VAL 512 0.991 4.586 −2.596 0.00 0.00 0.053 0.00 0.00 ATOM 3057 NGLY 513 3.626 3.008 −5.602 0.00 0.00 −0.650 9.00 −17.40 ATOM 3058 HN GLY513 4.414 3.575 −5.946 0.00 0.00 0.439 0.00 0.00 ATOM 3059 CA GLY 5133.169 1.859 −6.352 0.00 0.00 0.105 9.40 4.00 ATOM 3060 HA1 GLY 513 3.0051.025 −5.670 0.00 0.00 0.053 0.00 0.00 ATOM 3061 HA2 GLY 513 3.924 1.585−7.089 0.00 0.00 0.053 0.00 0.00 ATOM 3062 C GLY 513 1.889 2.198 −7.0470.00 0.00 0.396 9.82 4.00 ATOM 3063 O GLY 513 1.857 3.143 −7.824 0.000.00 −0.396 8.17 −17.40 ATOM 3064 N LEU 514 0.834 1.373 −6.852 0.00 0.00−0.650 9.00 −17.40 ATOM 3065 HN LEU 514 1.001 0.516 −6.305 0.00 0.000.439 0.00 0.00 ATOM 3066 CA LEU 514 −0.507 1.591 −7.345 0.00 0.00 0.1589.40 4.00 ATOM 3067 HA LEU 514 −1.087 0.672 −7.429 0.00 0.00 0.053 0.000.00 ATOM 3068 C LEU 514 −0.539 2.213 −8.708 0.00 0.00 0.396 9.82 4.00ATOM 3069 O LEU 514 −1.078 3.304 −8.886 0.00 0.00 −0.396 8.17 −17.40ATOM 3070 CB LEU 514 −1.371 2.452 −6.408 0.00 0.00 −0.106 12.77 4.00ATOM 3071 HB1 LEU 514 −2.333 2.726 −6.840 0.00 0.00 0.053 0.00 0.00 ATOM3072 HB2 LEU 514 −0.899 3.395 −6.131 0.00 0.00 0.053 0.00 0.00 ATOM 3073CG LEU 514 −1.704 1.756 −5.077 0.00 0.00 −0.053 9.40 4.00 ATOM 3074 HGLEU 514 −2.184 0.790 −5.233 0.00 0.00 0.053 0.00 0.00 ATOM 3075 CD1 LEU514 −0.446 1.500 −4.235 0.00 0.00 −0.159 16.15 4.00 ATOM 3076 HD11 LEU514 −0.726 1.007 −3.304 0.00 0.00 0.053 0.00 0.00 ATOM 3077 HD12 LEU 5140.241 0.862 −4.791 0.00 0.00 0.053 0.00 0.00 ATOM 3078 HD13 LEU 5140.041 2.449 −4.011 0.00 0.00 0.053 0.00 0.00 ATOM 3079 CD2 LEU 514−2.785 2.526 −4.307 0.00 0.00 −0.159 16.15 4.00 ATOM 3080 HD21 LEU 514−3.001 2.012 −3.370 0.00 0.00 0.053 0.00 0.00 ATOM 3081 HD22 LEU 514−2.431 3.535 −4.094 0.00 0.00 0.053 0.00 0.00 ATOM 3082 HD23 LEU 514−3.692 2.579 −4.909 0.00 0.00 0.053 0.00 0.00 ATOM 3083 N GLY 515 0.0321.547 −9.723 0.00 0.00 −0.650 9.00 −17.40 ATOM 3084 HN GLY 515 0.4870.636 −9.571 0.00 0.00 0.439 0.00 0.00 ATOM 3085 CA GLY 515 −0.012 2.144−11.024 0.00 0.00 0.105 9.40 4.00 ATOM 3086 HA1 GLY 515 −0.894 2.784−11.064 0.00 0.00 0.053 0.00 0.00 ATOM 3087 HA2 GLY 515 −0.076 1.338−11.755 0.00 0.00 0.053 0.00 0.00 ATOM 3088 C GLY 515 1.235 2.933−11.199 0.00 0.00 0.396 9.82 4.00 ATOM 3089 O GLY 515 1.255 4.143−10.970 0.00 0.00 −0.396 8.17 −17.40 ATOM 3090 N PHE 516 2.322 2.257−11.611 0.00 0.00 −0.650 9.00 −17.40 ATOM 3091 HN PHE 516 2.274 1.246−11.802 0.00 0.00 0.439 0.00 0.00 ATOM 3092 CA PHE 516 3.547 2.978−11.777 0.00 0.00 0.158 9.40 4.00 ATOM 3093 HA PHE 516 3.323 4.003−12.074 0.00 0.00 0.053 0.00 0.00 ATOM 3094 C PHE 516 4.370 2.314−12.836 0.00 0.00 0.396 9.82 4.00 ATOM 3095 O PHE 516 4.431 1.087−12.931 0.00 0.00 −0.396 8.17 −17.40 ATOM 3096 CB PHE 516 4.367 3.041−10.479 0.00 0.00 −0.106 12.77 4.00 ATOM 3097 HB1 PHE 516 3.774 3.636−9.785 0.00 0.00 0.053 0.00 0.00 ATOM 3098 HB2 PHE 516 5.310 3.517−10.749 0.00 0.00 0.053 0.00 0.00 ATOM 3099 CG PHE 516 4.533 1.629−10.040 0.00 0.00 0.000 7.26 0.60 ATOM 3100 CD1 PHE 516 3.549 1.016−9.297 0.00 0.00 −0.127 10.80 0.60 ATOM 3101 HD1 PHE 516 2.650 1.571−9.029 0.00 0.00 0.127 0.00 0.00 ATOM 3102 CD2 PHE 516 5.659 0.918−10.376 0.00 0.00 −0.127 10.80 0.60 ATOM 3103 HD2 PHE 516 6.442 1.392−10.968 0.00 0.00 0.127 0.00 0.00 ATOM 3104 CE1 PHE 516 3.689 −0.289−8.890 0.00 0.00 −0.127 10.80 0.60 ATOM 3105 HE1 PHE 516 2.904 −0.765−8.302 0.00 0.00 0.127 0.00 0.00 ATOM 3106 CE2 PHE 516 5.804 −0.387−9.971 0.00 0.00 −0.127 10.80 0.60 ATOM 3107 HE2 PHE 516 6.702 −0.943−10.241 0.00 0.00 0.127 0.00 0.00 ATOM 3108 CZ PHE 516 4.820 −0.993−9.226 0.00 0.00 −0.127 10.80 60 ATOM 3109 HZ PHE 516 4.937 −2.028−8.903 0.00 0.00 0.127 0.00 0.00 ATOM 3110 N PRO 517 4.961 3.119 −13.6820.00 0.00 −0.422 9.00 −17.40 ATOM 3111 CA PRO 517 5.839 2.555 −14.6700.00 0.00 0.158 9.40 −4.00 ATOM 3112 HA PRO 517 5.553 1.546 −14.968 0.000.00 0.053 0.00 0.00 ATOM 3113 CD PRO 517 4.205 4.231 −14.235 0.00 0.000.105 12.77 4.00 ATOM 3114 HD1 PRO 517 4.170 4.971 −13.435 0.00 0.000.053 0.00 0.00 ATOM 3115 HD2 PRO 517 3.231 3.810 −14.485 0.00 0.000.053 0.00 0.00 ATOM 3116 C PRO 517 7.254 2.453 −14.203 0.00 0.00 0.3969.82 4.00 ATOM 3117 O PRO 517 7.660 3.250 −13.355 0.00 0.00 −0.396 8.17−17.40 ATOM 3118 CB PRO 517 5.692 3.398 −15.938 0.00 0.00 −0.106 12.774.00 ATOM 3119 HB1 PRO 517 5.075 2.787 −16.597 0.00 0.00 0.053 0.00 0.00ATOM 3120 HB2 PRO 517 6.715 3.538 −16.288 0.00 0.00 0.053 0.00 0.00 ATOM3121 CG PRO 517 5.012 4.686 −15.460 0.00 0.00 −0.106 12.77 4.00 ATOM3122 HG1 PRO 517 4.369 5.100 −16.237 0.00 0.00 0.053 0.00 0.00 ATOM 3123HG2 PRO 517 5.750 5.444 −15.198 0.00 0.00 0.053 0.00 0.00 ATOM 3124 NTYR 518 8.024 1.485 −14.751 0.00 0.00 −0.650 9.00 −17.40 ATOM 3125 HNTYR 518 7.604 0.792 −15.387 0.00 0.00 0.439 0.00 0.00 ATOM 3126 CA TYR518 9.424 1.423 −14.448 0.00 0.00 0.158 9.40 4.00 ATOM 3127 HA TYR 5189.593 2.238 −13.744 0.00 0.00 0.053 0.00 0.00 ATOM 3128 C TYR 518 10.1101.613 −15.766 0.00 0.00 0.396 9.82 4.00 ATOM 3129 O TYR 518 9.489 1.447−16.815 0.00 0.00 −0.396 8.17 −17.40 ATOM 3130 CB TYR 518 9.920 0.162−13.707 0.00 0.00 −0.106 12.77 4.00 ATOM 3131 HB1 TYR 518 9.265 −0.145−12.892 0.00 0.00 0.053 0.00 0.00 ATOM 3132 HB2 TYR 518 10.904 0.286−13.255 0.00 0.00 0.053 0.00 0.00 ATOM 3133 CG TYR 518 10.038 −1.028−14.587 0.00 0.00 0.000 7.26 0.60 ATOM 3134 CD1 TYR 518 8.938 −1.761−14.960 0.00 0.00 −0.127 10.80 0.60 ATOM 3135 HD1 TYR 518 7.947 −1.464−14.617 0.00 0.00 0.127 0.00 0.00 ATOM 3136 CD2 TYR 518 11.283 −1.429−15.014 0.00 0.00 −0.127 10.80 0.60 ATOM 3137 HD2 TYR 518 12.163 −0.862−14.711 0.00 0.00 0.127 0.00 0.00 ATOM 3138 CE1 TYR 518 9.081 −2.867−15.763 0.00 0.00 −0.127 10.80 0.60 ATOM 3139 HE1 TYR 518 8.203 −3.440−16.060 0.00 0.00 0.127 0.00 0.00 ATOM 3140 CE2 TYR 518 11.432 −2.532−15.816 0.00 0.00 −0.127 10.80 0.60 ATOM 3141 HE2 TYR 518 12.424 −2.834−16.153 0.00 0.00 0.127 0.00 0.00 ATOM 3142 CZ TYR 518 10.327 −3.253−16.192 0.00 0.00 0.027 7.26 0.60 ATOM 3143 OH TYR 518 10.474 −4.390−17.015 0.00 0.00 −0.451 10.94 −17.40 ATOM 3144 HH TYR 518 9.728 −4.400−17.725 0.00 0.00 0.424 0.00 0.00 ATOM 3145 N GLU 519 11.414 1.944−15.752 0.00 0.00 −0.650 9.00 −17.40 ATOM 3146 HN GLU 519 11.988 1.786−14.912 0.00 0.00 0.439 0.00 0.00 ATOM 3147 CA GLU 519 11.987 2.522−16.935 0.00 0.00 0.158 9.40 4.00 ATOM 3148 HA GLU 519 11.200 2.600−17.686 0.00 0.00 0.053 0.00 0.00 ATOM 3149 C GLU 519 13.109 1.755−17.551 0.00 0.00 0.396 9.82 4.00 ATOM 3150 O GLU 519 13.365 0.589−17.245 0.00 0.00 −0.396 8.17 −17.40 ATOM 3151 CB GLU 519 12.560 3.907−16.601 0.00 0.00 −0.106 12.77 4.00 ATOM 3152 HB1 GLU 519 11.774 4.585−16.267 0.00 0.00 0.053 0.00 0.00 ATOM 3153 HB2 GLU 519 13.038 4.353−17.473 0.00 0.00 0.053 0.00 0.00 ATOM 3154 CG GLU 519 13.607 3.814−15.486 0.00 0.00 −0.336 12.77 4.00 ATOM 3155 HG1 GLU 519 14.547 3.458−15.908 0.00 0.00 0.053 0.00 0.00 ATOM 3156 HG2 GLU 519 13.256 3.118−14.725 0.00 0.00 0.053 0.00 0.00 ATOM 3157 CD GLU 519 13.805 5.191−14.874 0.00 0.00 0.297 9.82 4.00 ATOM 3158 OE1 GLU 519 13.847 6.185−15.644 0.00 0.00 −0.534 8.17 −18.95 ATOM 3159 OE2 GLU 519 13.911 5.267−13.621 0.00 0.00 −0.534 8.17 −18.95 ATOM 3160 N GLY 520 13.758 2.468−18.506 0.00 0.00 −0.650 9.00 −17.40 ATOM 3161 HN GLY 520 13.389 3.411−18.693 0.00 0.00 0.439 0.00 0.00 ATOM 3162 CA GLY 520 14.894 2.072−19.288 0.00 0.00 0.105 9.40 4.00 ATOM 3163 HA1 GLY 520 15.654 1.694−18.604 0.00 0.00 0.053 0.00 0.00 ATOM 3164 HA2 GLY 520 15.251 2.951−19.825 0.00 0.00 0.053 0.00 0.00 ATOM 3165 C GLY 520 14.449 1.014−20.230 0.00 0.00 0.396 9.82 4.00 ATOM 3166 O GLY 520 13.300 0.962−20.658 0.00 0.00 −0.396 8.17 −17.40 ATOM 3167 N PRO 521 15.390 0.170−20.559 0.00 0.00 −0.422 9.00 −17.40 ATOM 3168 CA PRO 521 15.083 −1.006−21.334 0.00 0.00 0.158 9.40 4.00 ATOM 3169 HA PRO 521 14.319 −0.669−22.034 0.00 0.00 0.053 0.00 0.00 ATOM 3170 CD PRO 521 16.717 0.685−20.862 0.00 0.00 0.105 12.77 4.00 ATOM 3171 HD1 PRO 521 17.307 0.520−19.961 0.00 0.00 0.053 0.00 0.00 ATOM 3172 HD2 PRO 521 16.575 1.741−21.093 0.00 0.00 0.053 0.00 0.00 ATOM 3173 C PRO 521 14.597 −1.993−20.320 0.00 0.00 0.396 9.82 4.00 ATOM 3174 O PRO 521 14.352 −3.148−20.652 0.00 0.00 −0.396 8.17 −17.40 ATOM 3175 CB PRO 521 16.391 −1.431−21.996 0.00 0.00 −0.106 12.77 4.00 ATOM 3176 HB1 PRO 521 16.208 −1.842−22.989 0.00 0.00 0.053 0.00 0.00 ATOM 3177 HB2 PRO 521 16.897 −2.193−21.403 0.00 0.00 0.053 0.00 0.00 ATOM 3178 CG PRO 521 17.211 −0.133−22.064 0.00 0.00 −0.106 12.77 4.00 ATOM 3179 HG1 PRO 521 16.953 0.294−23.033 0.00 0.00 0.053 0.00 0.00 ATOM 3180 HG2 PRO 521 18.245 −0.458−21.983 0.00 0.00 0.053 0.00 0.00 ATOM 3181 N ALA 522 14.493 −1.517−19.069 0.00 0.00 −0.650 9.00 −17.40 ATOM 3182 HN ALA 522 14.727 −0.519−18.968 0.00 0.00 0.439 0.00 0.00 ATOM 3183 CA ALA 522 14.113 −2.164−17.860 0.00 0.00 0.158 9.40 4.00 ATOM 3184 HA ALA 522 13.342 −1.541−17.407 0.00 0.00 0.053 0.00 0.00 ATOM 3185 C ALA 522 15.352 −2.245−17.015 0.00 0.00 0.396 9.82 4.00 ATOM 3186 O ALA 522 15.721 −3.359−16.646 0.00 0.00 −0.396 8.17 −17.40 ATOM 3187 CB ALA 522 13.588 −3.596−18.059 0.00 0.00 −0.159 16.15 4.00 ATOM 3188 HB1 ALA 522 13.319 −4.022−17.093 0.00 0.00 0.053 0.00 0.00 ATOM 3189 HB2 ALA 522 12.709 −3.575−18.704 0.00 0.00 0.053 0.00 0.00 ATOM 3190 HB3 ALA 522 14.363 −4.207−18.522 0.00 0.00 0.053 0.00 0.00 ATOM 3191 N PRO 523 16.066 −1.182−16.680 0.00 0.00 −0.422 9.00 −17.40 ATOM 3192 CA PRO 523 17.192 −1.369−15.818 0.00 0.00 0.158 9.40 4.00 ATOM 3193 HA PRO 523 17.738 −2.247−16.163 0.00 0.00 0.053 0.00 0.00 ATOM 3194 CD PRO 523 16.160 0.085−17.393 0.00 0.00 0.105 12.77 4.00 ATOM 3195 HD1 PRO 523 15.146 0.486−17.397 0.00 0.00 0.053 0.00 0.00 ATOM 3196 HD2 PRO 523 16.527 −0.173−18.386 0.00 0.00 0.053 0.00 0.00 ATOM 3197 C PRO 523 16.685 −1.569−14.441 0.00 0.00 0.396 9.82 4.00 ATOM 3198 O PRO 523 17.374 −2.184−13.629 0.00 0.00 −0.396 8.17 −17.40 ATOM 3199 CB PRO 523 18.069 −0.124−15.952 0.00 0.00 −0.106 12.77 4.00 ATOM 3200 HB1 PRO 523 18.889 −0.435−16.599 0.00 0.00 0.053 0.00 0.00 ATOM 3201 HB2 PRO 523 18.375 0.106−14.931 0.00 0.00 0.053 0.00 0.00 ATOM 3202 CG PRO 523 17.147 0.931−16.579 0.00 0.00 −0.106 12.77 4.00 ATOM 3203 HG1 PRO 523 17.709 1.620−17.209 0.00 0.00 0.053 0.00 0.00 ATOM 3204 HG2 PRO 523 16.643 1.519−15.812 0.00 0.00 0.053 0.00 0.00 ATOM 3205 N LEU 524 15.483 −1.043−14.147 0.00 0.00 −0.650 9.00 −17.40 ATOM 3206 HN LEU 524 14.912 −0.561−14.855 0.00 0.00 0.439 0.00 0.00 ATOM 3207 CA LEU 524 15.045 −1.191−12.800 0.00 0.00 0.158 9.40 4.00 ATOM 3208 HA LEU 524 15.829 −0.758−12.179 0.00 0.00 0.053 0.00 0.00 ATOM 3209 C LEU 524 14.880 −2.652−12.580 0.00 0.00 0.396 9.82 4.00 ATOM 3210 O LEU 524 15.391 −3.211−11.611 0.00 0.00 −0.396 8.17 −17.40 ATOM 3211 CB LEU 524 13.706 −0.491−12.500 0.00 0.00 −0.106 12.77 4.00 ATOM 3212 HB1 LEU 524 12.881 −0.865−13.106 0.00 0.00 0.053 0.00 0.00 ATOM 3213 HB2 LEU 524 13.734 0.584−12.677 0.00 0.00 0.053 0.00 0.00 ATOM 3214 CG LEU 524 13.249 −0.655−11.036 0.00 0.00 −0.053 9.40 4.00 ATOM 3215 HG LEU 524 13.144 −1.708−10.774 0.00 0.00 0.053 0.00 0.00 ATOM 3216 CD1 LEU 524 14.263 −0.028−10.067 0.00 0.00 −0.159 16.15 4.00 ATOM 3217 HD11 LEU 524 13.915 −0.158−9.042 0.00 0.00 0.053 0.00 0.00 ATOM 3218 HD12 LEU 524 15.230 −0.516−10.187 0.00 0.00 0.053 0.00 0.00 ATOM 3219 HD13 LEU 524 14.364 1.036−10.284 0.00 0.00 0.053 0.00 0.00 ATOM 3220 CD2 LEU 524 11.828 −0.108−10.827 0.00 0.00 −0.159 16.15 4.00 ATOM 3221 HD21 LEU 524 11.537 −0.239−9.785 0.00 0.00 0.053 0.00 0.00 ATOM 3222 HD22 LEU 524 11.805 0.952−11.079 0.00 0.00 0.053 0.00 0.00 ATOM 3223 HD23 LEU 524 11.132 −0.648−11.469 0.00 0.00 0.053 0.00 0.00 ATOM 3224 N GLU 525 14.216 −3.321−13.540 0.00 0.00 −0.650 9.00 −17.40 ATOM 3225 HN GLU 525 13.904 −2.822−14.385 0.00 0.00 0.439 0.00 0.00 ATOM 3226 CA GLU 525 13.938 −4.719−13.400 0.00 0.00 0.158 9.40 4.00 ATOM 3227 HA GLU 525 13.360 −4.871−12.488 0.00 0.00 0.053 0.00 0.00 ATOM 3228 C GLU 525 15.233 −5.460−13.320 0.00 0.00 0.396 9.82 4.00 ATOM 3229 O GLU 525 15.414 −6.324−12.463 0.00 0.00 −0.396 8.17 −17.40 ATOM 3230 CB GLU 525 13.136 −5.282−14.591 0.00 0.00 −0.106 12.77 4.00 ATOM 3231 HB1 GLU 525 13.784 −5.285−15.468 0.00 0.00 0.053 0.00 0.00 ATOM 3232 HB2 GLU 525 12.271 −4.639−14.754 0.00 0.00 0.053 0.00 0.00 ATOM 3233 CG GLU 525 12.620 −6.712−14.391 0.00 0.00 −0.336 12.77 4.00 ATOM 3234 HG1 GLU 525 11.680 −6.833−14.929 0.00 0.00 0.053 0.00 0.00 ATOM 3235 HG2 GLU 525 12.461 −6.891−13.328 0.00 0.00 0.053 0.00 0.00 ATOM 3236 CD GLU 525 13.650 −7.698−14.929 0.00 0.00 0.297 9.82 4.00 ATOM 3237 OE1 GLU 525 14.046 −7.552−16.116 0.00 0.00 −0.534 8.17 −18.95 ATOM 3238 OE2 GLU 525 14.050 −8.612−14.160 0.00 0.00 −0.534 8.17 −18.95 ATOM 3239 N ALA 526 16.182 −5.111−14.204 0.00 0.00 −0.650 9.00 −17.40 ATOM 3240 HN ALA 526 16.014 −4.326−14.849 0.00 0.00 0.439 0.00 0.06 ATOM 3241 CA ALA 526 17.425 −5.820−14.259 0.00 0.00 0.158 9.40 4.00 ATOM 3242 HA ALA 526 17.254 −6.886−14.410 0.00 0.00 0.053 0.00 0.00 ATOM 3243 C ALA 526 18.190 −5.644−12.986 0.00 0.00 0.396 9.82 4.00 ATOM 3244 O ALA 526 18.708 −6.613−12.434 0.00 0.00 −0.396 8.17 −17.40 ATOM 3245 CB ALA 526 18.333 −5.339−15.404 0.00 0.00 −0.159 16.15 4.00 ATOM 3246 HB1 ALA 526 19.261 −5.911−15.398 0.00 0.00 0.053 0.00 0.00 ATOM 3247 HB2 ALA 526 17.824 −5.484−16.357 0.00 0.00 0.053 0.00 0.00 ATOM 3248 HB3 ALA 526 18.558 −4.281−15.270 0.00 0.00 0.053 0.00 0.00 ATOM 3249 N ILE 527 18.257 −4.407−12.461 0.00 0.00 −0.650 9.00 −17.40 ATOM 3250 HN ILE 527 17.703 −3.635−12.857 0.00 0.00 0.439 0.00 0.00 ATOM 3251 CA ILE 527 19.119 −4.191−11.337 0.00 0.00 0.158 9.40 4.00 ATOM 3252 HA ILE 527 20.079 −4.689−11.473 0.00 0.00 0.053 0.00 0.00 ATOM 3253 C ILE 527 18.513 −4.716−10.082 0.00 0.00 0.396 9.82 4.00 ATOM 3254 O ILE 527 17.296 −4.739−9.906 0.00 0.00 −0.396 8.17 −17.40 ATOM 3255 CB ILE 527 19.467 −2.752−11.092 0.00 0.00 −0.053 9.40 4.00 ATOM 3256 HB ILE 527 20.095 −2.707−10.202 0.00 0.00 0.053 0.00 0.00 ATOM 3257 CG1 ILE 527 18.213 −1.937−10.739 0.00 0.00 −0.106 12.77 4.00 ATOM 3258 HG11 ILE 527 17.578 −2.425−9.999 0.00 0.00 0.053 0.00 0.00 ATOM 3259 HG12 ILE 527 17.568 −1.748−11.597 0.00 0.00 0.053 0.00 0.00 ATOM 3260 CG2 ILE 527 20.221 −2.233−12.327 0.00 0.00 −0.159 16.15 4.00 ATOM 3261 HG21 ILE 527 20.488 −1.187−12.177 0.00 0.00 0.053 0.00 0.00 ATOM 3262 HG22 ILE 527 21.127 −2.821−12.474 0.00 0.00 0.053 0.00 0.00 ATOM 3263 HG23 ILE 527 19.584 −2.323−13.207 0.00 0.00 0.053 0.00 0.00 ATOM 3264 CD1 ILE 527 18.534 −0.561−10.158 0.00 0.00 −0.159 16.15 4.00 ATOM 3265 HD11 ILE 527 17.606 −0.037−9.930 0.00 0.00 0.053 0.00 0.00 ATOM 3266 HD12 ILE 527 19.118 −0.679−9.245 0.00 0.00 0.053 0.00 0.00 ATOM 3267 HD13 ILE 527 19.108 0.016−10.884 0.00 0.00 0.053 0.00 0.00 ATOM 3268 N ALA 528 19.396 −5.184−9.180 0.00 0.00 −0.650 9.00 −17.40 ATOM 3269 HN ALA 528 20.394 −5.201−9.433 0.00 0.00 0.439 0.00 0.00 ATOM 3270 CA ALA 528 19.012 −5.658−7.887 0.00 0.00 0.158 9.40 4.00 ATOM 3271 HA ALA 528 18.120 −5.090−7.623 0.00 0.00 0.053 0.00 0.00 ATOM 3272 C ALA 528 20.176 −5.371−6.997 0.00 0.00 0.396 9.82 4.00 ATOM 3273 O ALA 528 21.257 −5.929−7.180 0.00 0.00 −0.396 8.17 −17.40 ATOM 3274 CB ALA 528 18.768 −7.175−7.834 0.00 0.00 −0.159 16.15 4.00 ATOM 3275 HB1 ALA 528 18.480 −7.462−6.823 0.00 0.00 0.053 0.00 0.00 ATOM 3276 HB2 ALA 528 17.969 −7.440−8.527 0.00 0.00 0.053 0.00 0.00 ATOM 3277 HB3 ALA 528 19.681 −7.700−8.115 0.00 0.00 0.053 0.00 0.00 ATOM 3278 N ASN 529 19.996 −4.469−6.013 0.00 0.00 −0.650 9.00 −17.40 ATOM 3279 HN ASN 529 19.086 −4.002−5.892 0.00 0.00 0.439 0.00 0.00 ATOM 3280 CA ASN 529 21.089 −4.169−5.138 0.00 0.00 0.158 9.40 4.00 ATOM 3281 HA ASN 529 21.866 −4.911−5.321 0.00 0.00 0.053 0.00 0.00 ATOM 3282 C ASN 529 20.576 −4.249−3.740 0.00 0.00 0.396 9.82 4.00 ATOM 3283 O ASN 529 19.423 −3.921−3.469 0.00 0.00 −0.396 8.17 −17.40 ATOM 3284 CB ASN 529 21.674 −2.759−5.344 0.00 0.00 −0.106 12.77 4.00 ATOM 3285 HB1 ASN 529 20.933 −2.024−5.030 0.00 0.00 0.053 0.00 0.00 ATOM 3286 HB2 ASN 529 21.910 −2.629−6.400 0.00 0.00 0.053 0.00 0.00 ATOM 3287 CG ASN 529 22.938 −2.626−4.501 0.00 0.00 0.396 9.82 4.00 ATOM 3288 OD1 ASN 529 22.887 −2.582−3.273 0.00 0.00 −0.396 8.17 −17.40 ATOM 3289 ND2 ASN 529 24.112 −2.560−5.184 0.00 0.00 −0.879 13.25 −17.40 ATOM 3290 HD21 ASN 529 24.112−2.600 −6.213 0.00 0.00 0.439 0.00 0.00 ATOM 3291 HD22 ASN 529 25.001−2.470 −4.672 0.00 0.00 0.439 0.00 0.00 ATOM 3292 N GLY 530 21.433−4.714 −2.812 0.00 0.00 −0.650 9.00 −17.40 ATOM 3293 HN GLY 530 22.382−5.006 −3.088 0.00 0.00 0.439 0.00 0.00 ATOM 3294 CA GLY 530 21.027−4.803 −1.444 0.00 0.00 0.105 9.40 4.00 ATOM 3295 HA1 GLY 530 20.191−4.118 −1.299 0.00 0.00 0.053 0.00 0.00 ATOM 3296 HA2 GLY 530 21.878−4.519 −0.825 0.00 0.00 0.053 0.00 0.00 ATOM 3297 C GLY 530 20.618−6.212 −1.181 0.00 0.00 0.396 9.82 4.00 ATOM 3298 O GLY 530 21.190−7.155 −1.727 0.00 0.00 −0.396 8.17 −17.40 ATOM 3299 N CYS 531 19.602−6.380 −0.316 0.00 0.00 −0.650 9.00 −17.40 ATOM 3300 HN CYS 531 19.159−5.553 0.109 0.00 0.00 0.439 0.00 0.00 ATOM 3301 CA CYS 531 19.125−7.684 0.025 0.00 0.00 0.158 9.40 4.00 ATOM 3302 HA CYS 531 19.987−8.351 0.042 0.00 0.00 0.053 0.00 0.00 ATOM 3303 C CYS 531 18.144 −8.086−1.021 0.00 0.00 0.396 9.82 4.00 ATOM 3304 O CYS 531 18.365 −7.878−2.213 0.00 0.00 −0.396 8.17 −17.40 ATOM 3305 CB CYS 531 18.404 −7.7331.382 0.00 0.00 −0.041 12.77 4.00 ATOM 3306 HB1 CYS 531 17.978 −8.7141.591 0.00 0.00 0.053 0.00 0.00 ATOM 3307 HB2 CYS 531 17.581 −7.0211.441 0.00 0.00 0.053 0.00 0.00 ATOM 3308 SG CYS 531 19.514 −7.350 2.7710.00 0.00 −0.255 19.93 −6.40 ATOM 3309 HG CYS 531 20.053 −6.136 2.5910.00 0.00 0.190 0.00 0.00 ATOM 3310 N ALA 532 17.025 −8.696 −0.590 0.000.00 −0.650 9.00 −17.40 ATOM 3311 HN ALA 532 16.885 −8.855 0.418 0.000.00 0.439 0.00 0.00 ATOM 3312 CA ALA 532 16.029 −9.125 −1.523 0.00 0.000.158 9.40 4.00 ATOM 3313 HA ALA 532 16.493 −9.854 −2.187 0.00 0.000.053 0.00 0.00 ATOM 3314 C ALA 532 15.570 −7.922 −2.275 0.00 0.00 0.3969.82 4.00 ATOM 3315 O ALA 532 14.952 −7.031 −1.697 0.00 0.00 −0.396 8.17−17.40 ATOM 3316 CB ALA 532 14.798 −9.756 −0.848 0.00 0.00 −0.159 16.154.00 ATOM 3317 HB1 ALA 532 14.081 −10.060 −1.610 0.00 0.00 0.053 0.000.00 ATOM 3318 HB2 ALA 532 15.106 −10.628 −0.272 0.00 0.00 0.053 0.000.00 ATOM 3319 HB3 ALA 532 14.334 −9.027 −0.183 0.00 0.00 0.053 0.000.00 ATOM 3320 N PHE 533 15.865 −7.881 −3.591 0.00 0.00 −0.650 9.00−17.40 ATOM 3321 HN PHE 533 16.350 −8.684 −4.017 0.00 0.00 0.439 0.000.00 ATOM 3322 CA PHE 533 15.528 −6.762 −4.415 0.00 0.00 0.158 9.40 4.00ATOM 3323 HA PHE 533 14.682 −6.206 −4.011 0.00 0.00 0.053 0.00 0.00 ATOM3324 C PHE 533 15.156 −7.190 −5.802 0.00 0.00 0.396 9.82 4.00 ATOM 3325O PHE 533 15.049 −8.379 −6.093 0.00 0.00 −0.396 8.17 −17.40 ATOM 3326 CBPHE 533 16.585 −5.658 −4.423 0.00 0.00 −0.106 12.77 4.00 ATOM 3327 HB1PHE 533 16.373 −4.902 −5.179 0.00 0.00 0.053 0.00 0.00 ATOM 3328 HB2 PHE533 17.579 −6.053 −4.634 0.00 0.00 0.053 0.00 0.00 ATOM 3329 CG PHE 53316.452 −5.140 −3.035 0.00 0.00 0.000 7.26 0.60 ATOM 3330 CD1 PHE 53315.291 −4.498 −2.661 0.00 0.00 −0.127 10.80 0.60 ATOM 3331 HD1 PHE 53314.486 −4.375 −3.386 0.00 0.00 0.127 0.00 0.00 ATOM 3332 CD2 PHE 53317.460 −5.289 −2.113 0.00 0.00 −0.127 10.80 0.60 ATOM 3333 HD2 PHE 53318.384 −5.793 −2.397 0.00 0.00 0.127 0.00 0.00 ATOM 3334 CE1 PHE 53315.136 −4.012 −1.387 0.00 0.00 −0.127 10.80 0.60 ATOM 3335 HE1 PHE 53314.214 −3.505 −1.104 0.00 0.00 0.127 0.00 0.00 ATOM 3336 CE2 PHE 53317.310 −4.805 −0.833 0.00 0.00 −0.127 10.80 0.60 ATOM 3337 HE2 PHE 53318.114 −4.928 −0.107 0.00 0.00 0.127 0.00 0.00 ATOM 3338 CZ PHE 53316.147 −4.167 −0.470 0.00 0.00 −0.127 10.80 0.60 ATOM 3339 HZ PHE 53316.028 −3.785 0.544 0.00 0.00 0.127 0.00 0.00 ATOM 3340 N LEU 534 15.030−6.210 −6.720 0.00 0.00 −0.650 9.00 −17.40 ATOM 3341 HN LEU 534 15.502−5.305 −6.580 0.00 0.00 0.439 0.00 0.00 ATOM 3342 CA LEU 534 14.237−6.435 −7.888 0.00 0.00 0.158 9.40 4.00 ATOM 3343 HA LEU 534 13.200−6.550 −7.572 0.00 0.00 0.053 0.00 0.00 ATOM 3344 C LEU 534 14.588−7.645 −8.691 0.00 0.00 0.396 9.82 4.00 ATOM 3345 O LEU 534 13.808−8.593 −8.683 0.00 0.00 −0.396 8.17 −17.40 ATOM 3346 CB LEU 534 14.157−5.189 −8.803 0.00 0.00 −0.106 12.77 4.00 ATOM 3347 HB1 LEU 534 15.066−5.154 −9.404 0.00 0.00 0.053 0.00 0.00 ATOM 3348 HB2 LEU 534 14.078−4.308 −8.166 0.00 0.00 0.053 0.00 0.00 ATOM 3349 CG LEU 534 12.955−5.157 −9.784 0.00 0.00 −0.053 9.40 4.00 ATOM 3350 HG LEU 534 12.010−5.236 −9.247 0.00 0.00 0.053 0.00 0.00 ATOM 3351 CD1 LEU 534 12.934−3.848 −10.586 0.00 0.00 −0.159 16.15 4.00 ATOM 3352 HD11 LEU 534 12.082−3.851 −11.266 0.00 0.00 0.053 0.00 0.00 ATOM 3353 HD12 LEU 534 12.849−3.004 −9.902 0.00 0.00 0.053 0.00 0.00 ATOM 3354 HD13 LEU 534 13.856−3.758 −11.160 0.00 0.00 0.053 0.00 0.00 ATOM 3355 CD2 LEU 534 12.883−6.380 −10.710 0.00 0.00 −0.159 16.15 4.00 ATOM 3356 HD21 LEU 534 12.018−6.288 −11.367 0.00 0.00 0.053 0.00 0.00 ATOM 3357 HD22 LEU 534 13.791−6.436 −11.311 0.00 0.00 0.053 0.00 0.00 ATOM 3358 HD23 LEU 534 12.789−7.285 −10.110 0.00 0.00 0.053 0.00 0.00 ATOM 3359 N ASN 535 15.742−7.721 −9.375 0.00 0.00 −0.650 9.00 −17.40 ATOM 3360 HN ASN 535 16.522−7.056 −9.276 0.00 0.00 0.439 0.00 0.00 ATOM 3361 CA ASN 535 15.745−8.850 −10.262 0.00 0.00 0.158 9.40 4.00 ATOM 3362 HA ASN 535 14.811−8.848 −10.824 0.00 0.00 0.053 0.00 0.00 ATOM 3363 C ASN 535 15.858−10.190 −9.557 0.00 0.00 0.396 9.82 4.00 ATOM 3364 O ASN 535 14.842−10.879 −9.513 0.00 0.00 −0.396 8.17 −17.40 ATOM 3365 CB ASN 535 16.754−8.685 −11.423 0.00 0.00 −0.106 12.77 4.00 ATOM 3366 HB1 ASN 535 17.767−8.799 −11.038 0.00 0.00 0.053 0.00 0.00 ATOM 3367 HB2 ASN 535 16.638−7.694 −11.863 0.00 0.00 0.053 0.00 0.00 ATOM 3368 CG ASN 535 16.484−9.750 −12.480 0.00 0.00 0.396 9.82 4.00 ATOM 3369 OD1 ASN 535 15.799−10.744 −12.240 0.00 0.00 −0.396 8.17 −17.40 ATOM 3370 ND2 ASN 53517.052 −9.540 −13.697 0.00 0.00 −0.879 13.25 −17.40 ATOM 3371 HD21 ASN535 17.619 −8.696 −13.862 0.00 0.00 0.439 0.00 0.00 ATOM 3372 HD22 ASN535 16.915 −10.225 −14.454 0.00 0.00 0.439 0.00 0.00 ATOM 3373 N PRO 53616.947 −10.662 −8.978 0.00 0.00 −0.422 9.00 −17.40 ATOM 3374 CA PRO 53616.790 −11.968 −8.375 0.00 0.00 0.158 9.40 4.00 ATOM 3375 HA PRO 53615.997 −12.493 −8.908 0.00 0.00 0.053 0.00 0.00 ATOM 3376 CD PRO 53618.244 −10.566 −9.640 0.00 0.00 0.105 12.77 4.00 ATOM 3377 HD1 PRO 53618.866 −9.936 −9.004 0.00 0.00 0.053 0.00 0.00 ATOM 3378 HD2 PRO 53618.057 −10.117 −10.615 0.00 0.00 0.053 0.00 0.00 ATOM 3379 C PRO 53616.423 −11.965 −6.925 0.00 0.00 0.396 9.82 4.00 ATOM 3380 O PRO 53615.913 −12.968 −6.429 0.00 0.00 −0.396 8.17 −17.40 ATOM 3381 CB PRO 53618.109 −12.713 −8.571 0.00 0.00 −0.106 12.77 4.00 ATOM 3382 HB1 PRO 53617.810 −13.739 −8.786 0.00 0.00 0.053 0.00 0.00 ATOM 3383 HB2 PRO 53618.631 −12.592 −7.622 0.00 0.00 0.053 0.00 0.00 ATOM 3384 CG PRO 53618.778 −11.997 −9.748 0.00 0.00 −0.106 12.77 4.00 ATOM 3385 HG1 PRO 53618.504 −12.461 −10.695 0.00 0.00 0.053 0.00 0.00 ATOM 3386 HG2 PRO 53619.864 −12.031 −9.661 0.00 0.00 0.053 0.00 0.00 ATOM 3387 N LYS 53716.702 −10.846 −6.242 0.00 0.00 −0.650 9.00 −17.40 ATOM 3388 HN LYS 53716.889 −9.980 −6.767 0.00 0.00 0.439 0.00 0.00 ATOM 3389 CA LYS 53716.750 −10.806 −4.813 0.00 0.00 0.158 9.40 4.00 ATOM 3390 HA LYS 53717.305 −11.689 −4.496 0.00 0.00 0.053 0.00 0.00 ATOM 3391 C LYS 53715.480 −10.815 −3.984 0.00 0.00 0.396 9.82 4.00 ATOM 3392 O LYS 53715.499 −11.419 −2.914 0.00 0.00 −0.396 8.17 −17.40 ATOM 3393 CB LYS 53717.789 −9.773 −4.347 0.00 0.00 −0.106 12.77 4.00 ATOM 3394 HB1 LYS 53718.781 −10.207 −4.224 0.00 0.00 0.053 0.00 0.00 ATOM 3395 HB2 LYS 53717.529 −9.325 −3.388 0.00 0.00 0.053 0.00 0.00 ATOM 3396 CG LYS 53717.946 −8.613 −5.337 0.00 0.00 −0.106 12.77 4.00 ATOM 3397 HG1 LYS 53717.018 −8.074 −5.528 0.00 0.00 0.053 0.00 0.00 ATOM 3398 HG2 LYS 53718.300 −8.923 −6.320 0.00 0.00 0.053 0.00 0.00 ATOM 3399 CD LYS 53718.937 −7.547 −4.877 0.00 0.00 −0.106 12.77 4.00 ATOM 3400 HD1 LYS 53718.728 −7.189 −3.869 0.00 0.00 0.053 0.00 0.00 ATOM 3401 HD2 LYS 53718.932 −6.667 −5.520 0.00 0.00 0.053 0.00 0.00 ATOM 3402 CE LYS 53720.379 −8.056 −4.859 0.00 0.00 0.099 12.77 4.00 ATOM 3403 HE1 LYS 53720.676 −8.386 −5.854 0.00 0.00 0.053 0.00 0.00 ATOM 3404 HE2 LYS 53720.475 −8.895 −4.170 0.00 0.00 0.053 0.00 0.00 ATOM 3405 NZ LYS 53721.296 −6.982 −4.425 0.00 0.00 −0.045 13.25 −39.20 ATOM 3406 HZ1 LYS 53722.263 −7.338 −4.417 0.00 0.00 0.280 0.00 0.00 ATOM 3407 HZ2 LYS 53721.228 −6.188 −5.077 0.00 0.00 0.280 0.00 0.00 ATOM 3408 HZ3 LYS 53721.037 −6.671 −3.478 0.00 0.00 0.280 0.00 0.00 ATOM 3409 N PHE 53814.337 −10.213 −4.383 0.00 0.00 −0.650 9.00 −17.40 ATOM 3410 HN PHE 53814.207 −9.847 −5.337 0.00 0.00 0.439 0.00 0.00 ATOM 3411 CA PHE 53813.311 −10.123 −3.368 0.00 0.00 0.158 9.40 4.00 ATOM 3412 HA PHE 53813.790 −10.199 −2.392 0.00 0.00 0.053 0.00 0.00 ATOM 3413 C PHE 53812.260 −11.195 −3.440 0.00 0.00 0.396 9.82 4.00 ATOM 3414 O PHE 53811.439 −11.233 −4.355 0.00 0.00 −0.396 8.17 −17.40 ATOM 3415 CB PHE 53812.599 −8.750 −3.335 0.00 0.00 −0.106 12.77 4.00 ATOM 3416 HB1 PHE 53813.311 −7.927 −3.266 0.00 0.00 0.053 0.00 0.00 ATOM 3417 HB2 PHE 53811.926 −8.664 −2.482 0.00 0.00 0.053 0.00 0.00 ATOM 3418 CG PHE 53811.779 −8.520 −4.567 0.00 0.00 0.000 7.26 0.60 ATOM 3419 CD1 PHE 53812.352 −8.128 −5.752 0.00 0.00 −0.127 10.80 0.60 ATOM 3420 HD1 PHE 53813.431 −7.978 −5.800 0.00 0.00 0.127 0.00 0.00 ATOM 3421 CD2 PHE 53810.416 −8.694 −4.540 0.00 0.00 −0.127 10.80 0.60 ATOM 3422 HD2 PHE 5389.937 −9.000 −3.610 0.00 0.00 0.127 0.00 0.00 ATOM 3423 CE1 PHE 53811.592 −7.921 −6.880 0.00 0.00 −0.127 10.80 0.60 ATOM 3424 HE1 PHE 53812.071 −7.612 −7.809 0.00 0.00 0.127 0.00 0.00 ATOM 3425 CE2 PHE 5389.643 −8.491 −5.659 0.00 0.00 −0.127 10.80 0.60 ATOM 3426 HE2 PHE 5388.564 −8.638 −5.611 0.00 0.00 0.127 0.00 0.00 ATOM 3427 CZ PHE 53810.231 −8.103 −6.837 0.00 0.00 −0.127 10.80 0.60 ATOM 3428 HZ PHE 5389.625 −7.941 −7.728 0.00 0.00 0.127 0.00 0.00 ATOM 3429 N ASN 539 12.306−12.141 −2.475 0.00 0.00 −0.650 9.00 −17.40 ATOM 3430 HN ASN 539 13.124−12.169 −1.849 0.00 0.00 0.439 0.00 0.00 ATOM 3431 CA ASN 539 11.259−13.111 −2.286 0.00 0.00 0.158 9.40 4.00 ATOM 3432 HA ASN 539 10.762−13.358 −3.224 0.00 0.00 0.053 0.00 0.00 ATOM 3433 C ASN 539 10.187−12.606 −1.334 0.00 0.00 0.396 9.82 4.00 ATOM 3434 O ASN 539 9.033−13.001 −1.492 0.00 0.00 −0.396 8.17 −17.40 ATOM 3435 CB ASN 539 11.744−14.538 −1.911 0.00 0.00 −0.106 12.77 4.00 ATOM 3436 HB1 ASN 539 12.365−14.996 −2.681 0.00 0.00 0.053 0.00 0.00 ATOM 3437 HB2 ASN 539 10.926−15.238 −1.741 0.00 0.00 0.053 0.00 0.00 ATOM 3438 CG ASN 539 12.579−14.572 −0.641 0.00 0.00 0.396 9.82 4.00 ATOM 3439 OD1 ASN 539 13.565−13.850 −0.511 0.00 0.00 −0.396 8.17 −17.40 ATOM 3440 ND2 ASN 539 12.175−15.438 0.326 0.00 0.00 −0.879 13.25 −17.40 ATOM 3441 HD21 ASN 53911.342 −16.025 0.176 0.00 0.00 0.439 0.00 0.00 ATOM 3442 HD22 ASN 53912.702 −15.507 1.208 0.00 0.00 0.439 0.00 0.00 ATOM 3443 N PRO 54010.477 −11.768 −0.351 0.00 0.00 −0.422 9.00 −17.40 ATOM 3444 CA PRO 5409.438 −11.278 0.539 0.00 0.00 0.158 9.40 4.00 ATOM 3445 HA PRO 540 8.633−12.008 0.624 0.00 0.00 0.053 0.00 0.00 ATOM 3446 CD PRO 540 11.761−11.845 0.336 0.00 0.00 0.105 12.77 4.00 ATOM 3447 HD1 PRO 540 12.499−11.415 −0.341 0.00 0.00 0.053 0.00 0.00 ATOM 3448 HD2 PRO 540 11.944−12.902 0.530 0.00 0.00 0.053 0.00 0.00 ATOM 3449 C PRO 540 8.857 −9.9830.013 0.00 0.00 0.396 9.82 4.00 ATOM 3450 O PRO 540 9.441 −9.505 −0.9570.00 0.00 −0.396 8.17 −17.40 ATOM 3451 CB PRO 540 10.119 −11.161 1.9140.00 0.00 −0.106 12.77 4.00 ATOM 3452 HB1 PRO 540 9.861 −12.077 2.4450.00 0.00 0.053 0.00 0.00 ATOM 3453 HB2 PRO 540 9.697 −10.267 2.373 0.000.00 0.053 0.00 0.00 ATOM 3454 CG PRO 540 11.612 −11.037 1.620 0.00 0.00−0.106 12.77 4.00 ATOM 3455 HG1 PRO 540 12.211 −11.445 2.434 0.00 0.000.053 0.00 0.00 ATOM 3456 HG2 PRO 540 11.904 −9.995 1.486 0.00 0.000.053 0.00 0.00 ATOM 3457 N PRO 541 7.809 −9.385 0.595 0.00 0.00 −0.4229.00 −17.40 ATOM 3458 CA PRO 541 7.139 −8.226 0.036 0.00 0.00 0.158 9.404.00 ATOM 3459 HA PRO 541 6.414 −8.584 −0.695 0.00 0.00 0.053 0.00 0.00ATOM 3460 CD PRO 541 7.567 −9.460 2.032 0.00 0.00 0.105 12.77 4.00 ATOM3461 HD1 PRO 541 8.536 −9.654 2.493 0.00 0.00 0.053 0.00 0.00 ATOM 3462HD2 PRO 541 6.862 −10.279 2.178 0.00 0.00 0.053 0.00 0.00 ATOM 3463 CPRO 541 7.993 −7.223 −0.664 0.00 0.00 0.396 9.82 4.00 ATOM 3464 O PRO541 8.879 −6.615 −0.062 0.00 0.00 −0.396 8.17 −17.40 ATOM 3465 CB PRO541 6.303 −7.605 1.156 0.00 0.00 −0.106 12.77 4.00 ATOM 3466 HB1 PRO 5415.266 −7.937 1.098 0.00 0.00 0.053 0.00 0.00 ATOM 3467 HB2 PRO 541 6.312−6.517 1.091 0.00 0.00 0.053 0.00 0.00 ATOM 3468 CG PRO 541 6.983 −8.1002.438 0.00 0.00 −0.106 12.77 4.00 ATOM 3469 HG1 PRO 541 6.262 −8.1973.250 0.00 0.00 0.053 0.00 0.00 ATOM 3470 HG2 PRO 541 7.760 −7.407 2.7600.00 0.00 0.053 0.00 0.00 ATOM 3471 N LYS 542 7.687 −7.049 −1.961 0.000.00 −0.650 9.00 −17.40 ATOM 3472 HN LYS 542 6.865 −7.555 −2.319 0.000.00 0.439 0.00 0.00 ATOM 3473 CA LYS 542 8.396 −6.228 −2.888 0.00 0.000.158 9.40 4.00 ATOM 3474 HA LYS 542 9.459 −6.466 −2.910 0.00 0.00 0.0530.00 0.00 ATOM 3475 C LYS 542 8.280 −4.777 −2.548 0.00 0.00 0.396 9.824.00 ATOM 3476 O LYS 542 9.266 −4.049 −2.623 0.00 0.00 −0.396 8.17−17.40 ATOM 3477 CB LYS 542 7.869 −6.388 −4.323 0.00 0.00 −0.106 12.774.00 ATOM 3478 HB1 LYS 542 6.817 −6.122 −4.427 0.00 0.00 0.053 0.00 0.00ATOM 3479 HB2 LYS 542 7.949 −7.408 −4.699 0.00 0.00 0.053 0.00 0.00 ATOM3480 CG LYS 542 8.611 −5.520 −5.337 0.00 0.00 −0.106 12.77 4.00 ATOM3481 HG1 LYS 542 9.682 −5.649 −5.181 0.00 0.00 0.053 0.00 0.00 ATOM 3482HG2 LYS 542 8.323 −4.481 −5.175 0.00 0.00 0.053 0.00 0.00 ATOM 3483 CDLYS 542 8.308 −5.866 −6.795 0.00 0.00 −0.106 12.77 4.00 ATOM 3484 HD1LYS 542 8.213 −6.937 −6.973 0.00 0.00 0.053 0.00 0.00 ATOM 3485 HD2 LYS542 9.077 −5.525 −7.488 0.00 0.00 0.053 0.00 0.00 ATOM 3486 CE LYS 5427.004 −5.253 −7.303 0.00 0.00 0.099 12.77 4.00 ATOM 3487 HE1 LYS 5426.162 −5.644 −6.732 0.00 0.00 0.053 0.00 0.00 ATOM 3488 HE2 LYS 5426.863 −5.498 −8.356 0.00 0.00 0.053 0.00 0.00 ATOM 3489 NZ LYS 542 7.045−3.782 −7.153 0.00 0.00 −0.045 13.25 −39.20 ATOM 3490 HZ1 LYS 542 6.163−3.377 −7.497 0.00 0.00 0.280 0.00 0.00 ATOM 3491 HZ2 LYS 542 7.168−3.541 −6.159 0.00 0.00 0.280 0.00 0.00 ATOM 3492 HZ3 LYS 542 7.833−3.403 −7.698 0.00 0.00 0.280 0.00 0.00 ATOM 3493 N SER 543 7.078 −4.317−2.154 0.00 0.00 −0.650 9.00 −17.40 ATOM 3494 HN SER 543 6.306 −4.979−1.988 0.00 0.00 0.439 0.00 0.00 ATOM 3495 CA SER 543 6.864 −2.910−1.963 0.00 0.00 0.158 9.40 4.00 ATOM 3496 HA SER 543 7.066 −2.362−2.883 0.00 0.00 0.053 0.00 0.00 ATOM 3497 C SER 543 7.768 −2.378 −0.8920.00 0.00 0.396 9.82 4.00 ATOM 3498 O SER 543 8.414 −1.348 −1.075 0.000.00 −0.396 8.17 −17.40 ATOM 3499 CB SER 543 5.422 −2.581 −1.538 0.000.00 0.007 12.77 4.00 ATOM 3500 HB1 SER 543 5.187 −3.076 −0.596 0.000.00 0.053 0.00 0.00 ATOM 3501 HB2 SER 543 4.720 −2.921 −2.299 0.00 0.000.053 0.00 0.00 ATOM 3502 OG SER 543 5.271 −1.179 −1.369 0.00 0.00−0.537 11.04 −17.40 ATOM 3503 HG SER 543 6.193 −0.724 −1.431 0.00 0.000.424 0.00 0.00 ATOM 3504 N SER 544 7.844 −3.074 0.256 0.00 0.00 −0.6509.00 −17.40 ATOM 3505 HN SER 544 7.335 −3.966 0.340 0.00 0.00 0.439 0.000.00 ATOM 3506 CA SER 544 8.619 −2.600 1.367 0.00 0.00 0.158 9.40 4.00ATOM 3507 HA SER 544 8.314 −1.587 1.627 0.00 0.00 0.053 0.00 0.00 ATOM3508 C SER 544 10.071 −2.595 1.010 0.00 0.00 0.396 9.82 4.00 ATOM 3509 OSER 544 10.810 −1.698 1.409 0.00 0.00 −0.396 8.17 −17.40 ATOM 3510 CBSER 544 8.455 −3.475 2.622 0.00 0.00 0.007 12.77 4.00 ATOM 3511 HB1 SER544 7.401 −3.560 2.886 0.00 0.00 0.053 0.00 0.00 ATOM 3512 HB2 SER 5448.992 −3.033 3.461 0.00 0.00 0.053 0.00 0.00 ATOM 3513 OG SER 544 8.972−4.776 2.383 0.00 0.00 −0.537 11.04 −17.40 ATOM 3514 HG SER 544 8.208−5.401 2.090 0.00 0.00 0.424 0.00 0.00 ATOM 3515 N LYS 545 10.522 −3.6060.246 0.00 0.00 −0.650 9.00 −17.40 ATOM 3516 HN LYS 545 9.865 −4.312−0.115 0.00 0.00 0.439 0.00 0.00 ATOM 3517 CA LYS 545 11.917 −3.700−0.066 0.00 0.00 0.158 9.40 4.00 ATOM 3518 HA LYS 545 12.490 −3.7260.861 0.00 0.00 0.053 0.00 0.00 ATOM 3519 C LYS 545 12.321 −2.509 −0.8770.00 0.00 0.396 9.82 4.00 ATOM 3520 O LYS 545 13.400 −1.954 −0.681 0.000.00 −0.396 8.17 −17.40 ATOM 3521 CB LYS 545 12.290 −4.940 −0.898 0.000.00 −0.106 12.77 4.00 ATOM 3522 HB1 LYS 545 11.766 −5.845 −0.590 0.000.00 0.053 0.00 0.00 ATOM 3523 HB2 LYS 545 13.349 −5.195 −0.850 0.000.00 0.053 0.00 0.00 ATOM 3524 CG LYS 545 11.984 −4.791 −2.390 0.00 0.00−0.106 12.77 4.00 ATOM 3525 HG1 LYS 545 12.259 −3.816 −2.792 0.00 0.000.053 0.00 0.00 ATOM 3526 HG2 LYS 545 10.928 −4.914 −2.629 0.00 0.000.053 0.00 0.00 ATOM 3527 CD LYS 545 12.716 −5.809 −3.263 0.00 0.00−0.106 12.77 4.00 ATOM 3528 HD1 LYS 545 12.166 −6.750 −3.229 0.00 0.000.053 0.00 0.00 ATOM 3529 HD2 LYS 545 13.723 −5.940 −2.867 0.00 0.000.053 0.00 0.00 ATOM 3530 CE LYS 545 12.840 −5.392 −4.730 0.00 0.000.099 12.77 4.00 ATOM 3531 HE1 LYS 545 13.396 −6.141 −5.293 0.00 0.000.053 0.00 0.00 ATOM 3532 HE2 LYS 545 13.363 −4.439 −4.812 0.00 0.000.053 0.00 0.00 ATOM 3533 NZ LYS 545 11.503 −5.246 −5.339 0.00 0.00−0.045 13.25 −39.20 ATOM 3534 HZ1 LYS 545 11.603 −4.965 −6.325 0.00 0.000.280 0.00 0.00 ATOM 3535 HZ2 LYS 545 11.002 −6.144 −5.287 0.00 0.000.280 0.00 0.00 ATOM 3536 HZ3 LYS 545 10.970 −4.526 −4.830 0.00 0.000.280 0.00 0.00 ATOM 3537 N ASN 546 11.445 −2.085 −1.806 0.00 0.00−0.650 9.00 −17.40 ATOM 3538 HN ASN 546 10.536 −2.565 −1.874 0.00 0.000.439 0.00 0.00 ATOM 3539 CA ASN 546 11.709 −1.000 −2.708 0.00 0.000.158 9.40 4.00 ATOM 3540 HA ASN 546 12.623 −1.215 −3.261 0.00 0.000.053 0.00 0.00 ATOM 3541 C ASN 546 11.873 0.260 −1.917 0.00 0.00 0.3969.82 4.00 ATOM 3542 O ASN 546 12.584 1.177 −2.326 0.00 0.00 −0.396 8.17−17.40 ATOM 3543 CB ASN 546 10.560 −0.762 −3.703 0.00 0.00 −0.106 12.774.00 ATOM 3544 HB1 ASN 546 10.781 0.146 −4.265 0.00 0.00 0.053 0.00 0.00ATOM 3545 HB2 ASN 546 9.637 −0.650 −3.134 0.00 0.00 0.053 0.00 0.00 ATOM3546 CG ASN 546 10.481 −1.965 −4.630 0.00 0.00 0.396 9.82 4.00 ATOM 3547OD1 ASN 546 11.491 −2.427 −5.160 0.00 0.00 −0.396 8.17 −17.40 ATOM 3548ND2 ASN 546 9.244 −2.497 −4.826 0.00 0.00 −0.879 13.25 −17.40 ATOM 3549HD21 ASN 546 8.424 −2.079 −4.363 0.00 0.00 0.439 0.00 0.00 ATOM 3550HD22 ASN 546 9.127 −3.317 −5.438 0.00 0.00 0.439 0.00 0.00 ATOM 3551 NTHR 547 11.192 0.338 −0.765 0.00 0.00 −0.650 9.00 −17.40 ATOM 3552 HNTHR 547 10.625 −0.468 −0.467 0.00 0.00 0.439 0.00 0.00 ATOM 3553 CA THR547 11.226 1.504 0.065 0.00 0.00 0.158 9.40 4.00 ATOM 3554 HA THR 54710.870 2.369 −0.495 0.00 0.00 0.053 0.00 0.00 ATOM 3555 C THR 547 12.6291.763 0.524 0.00 0.00 0.396 9.82 4.00 ATOM 3556 O THR 547 12.991 2.9160.752 0.00 0.00 −0.396 8.17 −17.40 ATOM 3557 CB THR 547 10.379 1.3641.296 0.00 0.00 0.060 9.40 4.00 ATOM 3558 HB THR 547 10.739 0.511 1.8710.00 0.00 0.053 0.00 0.00 ATOM 3559 OG1 THR 547 9.025 1.136 0.938 0.000.00 −0.537 11.04 −17.40 ATOM 3560 HG1 THR 547 8.541 2.039 0.831 0.000.00 0.424 0.00 0.00 ATOM 3561 CG2 THR 547 10.499 2.655 2.125 0.00 0.00−0.159 16.15 4.00 ATOM 3562 HG21 THR 547 9.888 2.568 3.024 0.00 0.000.053 0.00 0.00 ATOM 3563 HG22 THR 547 11.540 2.811 2.407 0.00 0.000.053 0.00 0.00 ATOM 3564 HG23 THR 547 10.154 3.502 1.532 0.00 0.000.053 0.00 0.00 ATOM 3565 N ASP 548 13.466 0.715 0.679 0.00 0.00 −0.6509.00 −17.40 ATOM 3566 HN ASP 548 13.166 −0.238 0.428 0.00 0.00 0.4390.00 0.00 ATOM 3567 CA ASP 548 14.786 0.956 1.202 0.00 0.00 0.158 9.404.00 ATOM 3568 HA ASP 548 14.711 1.386 2.201 0.00 0.00 0.053 0.00 0.00ATOM 3569 C ASP 548 15.516 1.909 0.306 0.00 0.00 0.396 9.82 4.00 ATOM3570 O ASP 548 15.231 2.023 −0.886 0.00 0.00 −0.396 8.17 −17.40 ATOM3571 CB ASP 548 15.671 −0.296 1.377 0.00 0.00 −0.336 12.77 4.00 ATOM3572 HB1 ASP 548 15.131 −1.076 1.913 0.00 0.00 0.053 0.00 0.00 ATOM 3573HB2 ASP 548 16.572 −0.054 1.941 0.00 0.00 0.053 0.00 0.00 ATOM 3574 CGASP 548 16.090 −0.850 0.022 0.00 0.00 0.297 9.82 4.00 ATOM 3575 OD1 ASP548 15.453 −0.502 −1.007 0.00 0.00 −0.534 8.17 −18.95 ATOM 3576 OD2 ASP548 17.080 −1.629 0.004 0.00 0.00 −0.534 8.17 −18.95 ATOM 3577 N PHE 54916.485 2.644 0.889 0.00 0.00 −0.650 9.00 −17.40 ATOM 3578 HN PHE 54916.710 2.490 1.882 0.00 0.00 0.439 0.00 0.00 ATOM 3579 CA PHE 549 17.2073.636 0.147 0.00 0.00 0.158 9.40 4.00 ATOM 3580 HA PHE 549 16.510 4.289−0.378 0.00 0.00 0.053 0.00 0.00 ATOM 3581 C PHE 549 18.099 2.977 −0.8510.00 0.00 0.396 9.82 4.00 ATOM 3582 O PHE 549 18.343 3.543 −1.918 0.000.00 −0.396 8.17 −17.40 ATOM 3583 CB PHE 549 18.064 4.573 1.017 0.000.00 −0.106 12.77 4.00 ATOM 3584 HB1 PHE 549 17.452 5.004 1.810 0.000.00 0.053 0.00 0.00 ATOM 3585 HB2 PHE 549 18.472 5.377 0.404 0.00 0.000.053 0.00 0.00 ATOM 3586 CG PHE 549 19.186 3.809 1.628 0.00 0.00 0.0007.26 0.60 ATOM 3587 CD1 PHE 549 19.011 3.104 2.794 0.00 0.00 −0.12710.80 0.60 ATOM 3588 HD1 PHE 549 18.035 3.096 3.280 0.00 0.00 0.127 0.000.00 ATOM 3589 CD2 PHE 549 20.425 3.814 1.027 0.00 0.00 −0.127 10.800.60 ATOM 3590 HD2 PHE 549 20.574 4.373 0.103 0.00 0.00 0.127 0.00 0.00ATOM 3591 CE1 PHE 549 20.057 2.409 3.353 0.00 0.00 −0.127 10.80 0.60ATOM 3592 HE1 PHE 549 19.910 1.852 4.278 0.00 0.00 0.127 0.00 0.00 ATOM3593 CE2 PHE 549 21.475 3.121 1.580 0.00 0.00 −0.127 10.80 0.60 ATOM3594 HE2 PHE 549 22.452 3.130 1.096 0.00 0.00 0.127 0.00 0.00 ATOM 3595CZ PHE 549 21.289 2.418 2.744 0.00 0.00 −0.127 10.80 0.60 ATOM 3596 HZPHE 549 22.119 1.866 3.186 0.00 0.00 0.127 0.00 0.00 ATOM 3597 N PHE 55018.601 1.764 −0.537 0.00 0.00 −0.650 9.00 −17.40 ATOM 3598 HN PHE 55018.323 1.304 0.342 0.00 0.00 0.439 0.00 0.00 ATOM 3599 CA PHE 550 19.5211.115 −1.426 0.00 0.00 0.158 9.40 4.00 ATOM 3600 HA PHE 550 20.418 1.731−1.489 0.00 0.00 0.053 0.00 0.00 ATOM 3601 C PHE 550 18.863 0.993 −2.7580.00 0.00 0.396 9.82 4.00 ATOM 3602 O PHE 550 19.429 1.374 −3.781 0.000.00 −0.396 8.17 −17.40 ATOM 3603 CB PHE 550 19.866 −0.328 −1.008 0.000.00 −0.106 12.77 4.00 ATOM 3604 HB1 PHE 550 20.434 −0.830 −1.791 0.000.00 0.053 0.00 0.00 ATOM 3605 HB2 PHE 550 18.958 −0.903 −0.823 0.000.00 0.053 0.00 0.00 ATOM 3606 CG PHE 550 20.684 −0.334 0.238 0.00 0.000.000 7.26 0.60 ATOM 3607 CD1 PHE 550 22.042 −0.119 0.182 0.00 0.00−0.127 10.80 0.60 ATOM 3608 HD1 PHE 550 22.519 0.066 −0.781 0.00 0.000.127 0.00 0.00 ATOM 3609 CD2 PHE 550 20.100 −0.577 1.461 0.00 0.00−0.127 10.80 0.60 ATOM 3610 HD2 PHE 550 19.027 −0.757 1.520 0.00 0.000.127 0.00 0.00 ATOM 3611 CE1 PHE 550 22.805 −0.135 1.326 0.00 0.00−0.127 10.80 0.60 ATOM 3612 HE1 PHE 550 23.879 0.041 1.267 0.00 0.000.127 0.00 0.00 ATOM 3613 CE2 PHE 550 20.858 −0.595 2.610 0.00 0.00−0.127 10.80 0.60 ATOM 3614 HE2 PHE 550 20.384 −0.785 3.573 0.00 0.000.127 0.00 0.00 ATOM 3615 CZ PHE 550 22.213 −0.373 2.543 0.00 0.00−0.127 10.80 0.60 ATOM 3616 HZ PHE 550 22.815 −0.386 3.451 0.00 0.000.127 0.00 0.00 ATOM 3617 N ILE 551 17.644 0.437 −2.781 0.00 0.00 −0.6509.00 −17.40 ATOM 3618 HN ILE 551 17.200 0.120 −1.907 0.00 0.00 0.4390.00 0.00 ATOM 3619 CA ILE 551 16.966 0.288 −4.029 0.00 0.00 0.158 9.404.00 ATOM 3620 HA ILE 551 17.634 −0.101 −4.797 0.00 0.00 0.053 0.00 0.00ATOM 3621 C ILE 551 16.433 1.592 −4.512 0.00 0.00 0.396 9.82 4.00 ATOM3622 O ILE 551 16.543 1.917 −5.692 0.00 0.00 −0.396 8.17 −17.40 ATOM3623 CB ILE 551 15.853 −0.708 −3.974 0.00 0.00 −0.053 9.40 4.00 ATOM3624 HB ILE 551 15.291 −0.551 −3.053 0.00 0.00 0.053 0.00 0.00 ATOM 3625CG1 ILE 551 16.470 −2.109 −3.893 0.00 0.00 −0.106 12.77 4.00 ATOM 3626HG11 ILE 551 17.122 −2.247 −4.755 0.00 0.00 0.053 0.00 0.00 ATOM 3627HG12 ILE 551 15.662 −2.841 −3.903 0.00 0.00 0.053 0.00 0.00 ATOM 3628CG2 ILE 551 14.944 −0.497 −5.197 0.00 0.00 −0.159 16.15 4.00 ATOM 3629HG21 ILE 551 14.126 −1.217 −5.171 0.00 0.00 0.053 0.00 0.00 ATOM 3630HG22 ILE 551 14.338 0.514 −5.178 0.00 0.00 0.053 0.00 0.00 ATOM 3631HG23 ILE 551 15.523 −0.638 −6.110 0.00 0.00 0.053 0.00 0.00 ATOM 3632CD1 ILE 551 17.304 −2.352 −2.634 0.00 0.00 −0.159 16.15 4.00 ATOM 3633HD11 ILE 551 17.705 −3.365 −2.653 0.00 0.00 0.053 0.00 0.00 ATOM 3634HD12 ILE 551 18.126 −1.637 −2.599 0.00 0.00 0.053 0.00 0.00 ATOM 3635HD13 ILE 551 16.676 −2.227 −1.752 0.00 0.00 0.053 0.00 0.00 ATOM 3636 NGLY 552 15.859 2.385 −3.596 0.00 0.00 −0.650 9.00 −17.40 ATOM 3637 HNGLY 552 15.913 2.129 −2.600 0.00 0.00 0.439 0.00 0.00 ATOM 3638 CA GLY552 15.174 3.580 −3.978 0.00 0.00 0.105 9.40 4.00 ATOM 3639 HA1 GLY 55214.684 4.086 −3.146 0.00 0.00 0.053 0.00 0.00 ATOM 3640 HA2 GLY 55214.387 3.414 −4.714 0.00 0.00 0.053 0.00 0.00 ATOM 3641 C GLY 552 16.0654.608 −4.587 0.00 0.00 0.396 9.82 4.00 ATOM 3642 O GLY 552 15.744 5.138−5.650 0.00 0.00 −0.396 8.17 −17.40 ATOM 3643 N LYS 553 17.224 4.899−3.966 0.00 0.00 −0.650 9.00 −17.40 ATOM 3644 HN LYS 553 17.577 4.317−3.193 0.00 0.00 0.439 0.00 0.00 ATOM 3645 CA LYS 553 17.949 6.050−4.421 0.00 0.00 0.158 9.40 4.00 ATOM 3646 HA LYS 553 18.792 6.121−3.734 0.00 0.00 0.053 0.00 0.00 ATOM 3647 C LYS 553 16.958 7.177 −4.3030.00 0.00 0.396 9.82 4.00 ATOM 3648 O LYS 553 16.037 7.107 −3.492 0.000.00 −0.396 8.17 −17.40 ATOM 3649 CB LYS 553 18.397 5.986 −5.896 0.000.00 −0.106 12.77 4.00 ATOM 3650 HB1 LYS 553 18.824 6.954 −6.157 0.000.00 0.053 0.00 0.00 ATOM 3651 HB2 LYS 553 17.518 5.769 −6.503 0.00 0.000.053 0.00 0.00 ATOM 3652 CG LYS 553 19.450 4.926 −6.238 0.00 0.00−0.106 12.77 4.00 ATOM 3653 HG1 LYS 553 20.201 4.923 −5.448 0.00 0.000.053 0.00 0.00 ATOM 3654 HG2 LYS 553 19.900 5.189 −7.195 0.00 0.000.053 0.00 0.00 ATOM 3655 CD LYS 553 18.903 3.504 −6.360 0.00 0.00−0.106 12.77 4.00 ATOM 3656 HD1 LYS 553 17.994 3.438 −6.958 0.00 0.000.053 0.00 0.00 ATOM 3657 HD2 LYS 553 18.647 3.053 −5.401 0.00 0.000.053 0.00 0.00 ATOM 3658 CE LYS 553 19.885 2.526 −7.013 0.00 0.00 0.09912.77 4.00 ATOM 3659 HE1 LYS 553 19.518 1.505 −6.911 0.00 0.00 0.0530.00 0.00 ATOM 3660 HE2 LYS 553 20.860 2.600 −6.532 0.00 0.00 0.053 0.000.00 ATOM 3661 NZ LYS 553 20.033 2.842 −8.452 0.00 0.00 −0.045 13.25−39.20 ATOM 3662 HZ1 LYS 553 20.694 2.180 −8.883 0.00 0.00 0.280 0.000.00 ATOM 3663 HZ2 LYS 553 19.117 2.764 −8.917 0.00 0.00 0.280 0.00 0.00ATOM 3664 HZ3 LYS 553 20.390 3.802 −8.558 0.00 0.00 0.280 0.00 0.00 ATOM3665 N PRO 554 17.094 8.248 −5.015 0.00 0.00 −0.422 9.00 −17.40 ATOM3666 CA PRO 554 16.026 9.202 −4.911 0.00 0.00 0.158 9.40 4.00 ATOM 3667HA PRO 554 15.638 9.209 −3.893 0.00 0.00 0.053 0.00 0.00 ATOM 3668 CDPRO 554 18.384 8.910 −5.115 0.00 0.00 0.105 12.77 4.00 ATOM 3669 HD1 PRO554 18.958 8.274 −5.789 0.00 0.00 0.053 0.00 0.00 ATOM 3670 HD2 PRO 55418.755 8.926 −4.090 0.00 0.00 0.053 0.00 0.00 ATOM 3671 C PRO 554 14.9218.831 −5.860 0.00 0.00 0.396 9.82 4.00 ATOM 3672 O PRO 554 15.216 8.417−6.979 0.00 0.00 −0.396 8.17 −17.40 ATOM 3673 CB PRO 554 16.638 10.585−5.151 0.00 0.00 −0.106 12.77 4.00 ATOM 3674 HB1 PRO 554 16.626 11.064−4.172 0.00 0.00 0.053 0.00 0.00 ATOM 3675 HB2 PRO 554 15.977 11.054−5.880 0.00 0.00 0.053 0.00 0.00 ATOM 3676 CG PRO 554 18.051 10.295−5.686 0.00 0.00 −0.106 12.77 4.00 ATOM 3677 HG1 PRO 554 18.759 11.050−5.344 0.00 0.00 0.053 0.00 0.00 ATOM 3678 HG2 PRO 554 18.061 10.292−6.776 0.00 0.00 0.053 0.00 0.00 ATOM 3679 N THR 555 13.648 8.985 −5.4370.00 0.00 −0.650 9.00 −17.40 ATOM 3680 HN THR 555 13.507 9.371 −4.4920.00 0.00 0.439 0.00 0.00 ATOM 3681 CA THR 555 12.463 8.652 −6.202 0.000.00 0.158 9.40 4.00 ATOM 3682 HA THR 555 12.769 8.520 −7.240 0.00 0.000.053 0.00 0.00 ATOM 3683 C THR 555 11.490 9.800 −6.056 0.00 0.00 0.3969.82 4.00 ATOM 3684 O THR 555 11.620 10.518 −5.070 0.00 0.00 −0.396 8.17−17.40 ATOM 3685 CB THR 555 11.766 7.445 −5.635 0.00 0.00 0.060 9.404.00 ATOM 3686 HB THR 555 11.604 7.569 −4.564 0.00 0.00 0.053 0.00 0.00ATOM 3687 OG1 THR 555 12.589 6.294 −5.764 0.00 0.00 −0.537 11.04 −17.40ATOM 3688 HG1 THR 555 12.002 5.472 −5.965 0.00 0.00 0.424 0.00 0.00 ATOM3689 CG2 THR 555 10.403 7.246 −6.316 0.00 0.00 −0.159 16.15 4.00 ATOM3690 HG21 THR 555 9.911 6.369 −5.895 0.00 0.00 0.053 0.00 0.00 ATOM 3691HG22 THR 555 9.781 8.126 −6.150 0.00 0.00 0.053 0.00 0.00 ATOM 3692 HG23THR 555 10.549 7.102 −7.387 0.00 0.00 0.053 0.00 0.00 ATOM 3693 N LEU556 10.491 9.980 −6.988 0.00 0.00 −0.650 9.00 −17.40 ATOM 3694 HN LEU556 10.371 9.267 −7.721 0.00 0.00 0.439 0.00 0.00 ATOM 3695 CA LEU 5569.590 11.138 −6.987 0.00 0.00 0.158 9.40 4.00 ATOM 3696 HA LEU 556 9.46011.572 −5.996 0.00 0.00 0.053 0.00 0.00 ATOM 3697 C LEU 556 8.156 10.790−7.493 0.00 0.00 0.396 9.82 4.00 ATOM 3698 O LEU 556 7.980 9.709 −8.0500.00 0.00 −0.396 8.17 −17.40 ATOM 3699 CB LEU 556 10.157 12.202 −7.9380.00 0.00 −0.106 12.77 4.00 ATOM 3700 HB1 LEU 556 9.658 13.165 −7.8240.00 0.00 0.053 0.00 0.00 ATOM 3701 HB2 LEU 556 10.050 11.918 −8.9850.00 0.00 0.053 0.00 0.00 ATOM 3702 CG LEU 556 11.663 12.455 −7.701 0.000.00 −0.053 9.40 4.00 ATOM 3703 HG LEU 556 12.239 11.530 −7.704 0.000.00 0.053 0.00 0.00 ATOM 3704 CD1 LEU 556 12.273 13.360 −8.782 0.000.00 −0.159 16.15 4.00 ATOM 3705 HD11 LEU 556 13.333 13.511 −8.575 0.000.00 0.053 0.00 0.00 ATOM 3706 HD12 LEU 556 12.157 12.889 −9.758 0.000.00 0.053 0.00 0.00 ATOM 3707 HD13 LEU 556 11.763 14.323 −8.781 0.000.00 0.053 0.00 0.00 ATOM 3708 CD2 LEU 556 11.930 12.966 −6.277 0.000.00 −0.159 16.15 4.00 ATOM 3709 HD21 LEU 556 12.999 13.133 −6.145 0.000.00 0.053 0.00 0.00 ATOM 3710 HD22 LEU 556 11.394 13.902 −6.120 0.000.00 0.053 0.00 0.00 ATOM 3711 HD23 LEU 556 11.587 12.226 −5.554 0.000.00 0.053 0.00 0.00 ATOM 3712 N ARG 557 7.115 11.712 −7.357 0.00 0.00−0.650 9.00 −17.40 ATOM 3713 HN ARG 557 7.381 12.648 −7.020 0.00 0.000.439 0.00 0.00 ATOM 3714 CA ARG 557 5.669 11.506 −7.639 0.00 0.00 0.1589.40 4.00 ATOM 3715 HA ARG 557 5.574 10.620 −8.266 0.00 0.00 0.053 0.000.00 ATOM 3716 C ARG 557 4.954 12.652 −8.369 0.00 0.00 0.396 9.82 4.00ATOM 3717 O ARG 557 5.573 13.538 −8.954 0.00 0.00 −0.396 8.17 −17.40ATOM 3718 CB ARG 557 4.778 11.470 −6.393 0.00 0.00 −0.106 12.77 4.00ATOM 3719 HB1 ARG 557 3.760 11.670 −6.728 0.00 0.00 0.053 0.00 0.00 ATOM3720 HB2 ARG 557 5.147 12.244 −5.720 0.00 0.00 0.053 0.00 0.00 ATOM 3721CG ARG 557 4.687 10.210 −5.550 0.00 0.00 −0.106 12.77 4.00 ATOM 3722 HG1ARG 557 5.687 9.986 −5.178 0.00 0.00 0.053 0.00 0.00 ATOM 3723 HG2 ARG557 4.317 9.408 −6.189 0.00 0.00 0.053 0.00 0.00 ATOM 3724 CD ARG 5573.718 10.488 −4.396 0.00 0.00 0.374 12.77 4.00 ATOM 3725 HD1 ARG 5572.728 10.718 −4.789 0.00 0.00 0.053 0.00 0.00 ATOM 3726 HD2 ARG 5574.072 11.335 −3.809 0.00 0.00 0.053 0.00 0.00 ATOM 3727 NE ARG 557 3.6239.296 −3.516 0.00 0.00 −0.819 9.00 −24.67 ATOM 3728 HE ARG 557 3.5628.351 −3.921 0.00 0.00 0.407 0.00 0.00 ATOM 3729 CZ ARG 557 3.618 9.472−2.164 0.00 0.00 0.796 6.95 4.00 ATOM 3730 NH1 ARG 557 3.862 10.712−1.647 0.00 0.00 −0.746 9.00 −24.67 ATOM 3731 HH11 ARG 557 3.860 10.854−0.627 0.00 0.00 0.407 0.00 0.00 ATOM 3732 HH12 ARG 557 4.048 11.505−2.277 0.00 0.00 0.407 0.00 0.00 ATOM 3733 NH2 ARG 557 3.374 8.416−1.333 0.00 0.00 −0.746 9.00 −24.67 ATOM 3734 HH21 ARG 557 3.371 8.554−0.312 0.00 0.00 0.407 0.00 0.00 ATOM 3735 HH22 ARG 557 3.193 7.482−1.727 0.00 0.00 0.407 0.00 0.00 ATOM 3736 N GLU 558 3.571 12.607 −8.3330.00 0.00 −0.650 9.00 −17.40 ATOM 3737 HN GLU 558 3.164 11.797 −7.8430.00 0.00 0.439 0.00 0.00 ATOM 3738 CA GLU 558 2.607 13.556 −8.898 0.000.00 0.158 9.40 4.00 ATOM 3739 HA GLU 558 3.101 14.487 −9.177 0.00 0.000.053 0.00 0.00 ATOM 3740 C GLU 558 1.518 13.880 −7.890 0.00 0.00 0.3969.82 4.00 ATOM 3741 O GLU 558 1.129 13.032 −7.088 0.00 0.00 −0.396 8.17−17.40 ATOM 3742 CB GLU 558 1.910 13.049 −10.170 0.00 0.00 −0.106 12.774.00 ATOM 3743 HB1 GLU 558 0.989 13.588 −10.395 0.00 0.00 0.053 0.000.00 ATOM 3744 HB2 GLU 558 1.630 11.997 −10.112 0.00 0.00 0.053 0.000.00 ATOM 3745 CG GLU 558 2.781 13.177 −11.421 0.00 0.00 −0.336 12.774.00 ATOM 3746 HG1 GLU 558 3.025 14.230 −11.564 0.00 0.00 0.053 0.000.00 ATOM 3747 HG2 GLU 558 2.217 12.796 −12.273 0.00 0.00 0.053 0.000.00 ATOM 3748 CD GLU 558 4.046 12.360 −11.210 − 0.00 0.00 0.297 9.824.00 ATOM 3749 OE1 GLU 558 3.929 11.167 −10.823 0.00 0.00 −0.534 8.17−18.95 ATOM 3750 OE2 GLU 558 5.152 12.925 −11.428 0.00 0.00 −0.534 8.17−18.95 ATOM 3751 N LEU 559 0.975 15.124 −7.976 0.00 0.00 −0.650 9.00−17.40 ATOM 3752 HN LEU 559 1.243 15.663 −8.812 0.00 0.00 0.439 0.000.00 ATOM 3753 CA LEU 559 0.073 15.804 −7.063 0.00 0.00 0.158 9.40 4.00ATOM 3754 HA LEU 559 0.557 15.851 −6.088 0.00 0.00 0.053 0.00 0.00 ATOM3755 C LEU 559 −1.274 15.155 −6.857 0.00 0.00 0.396 9.82 4.00 ATOM 3756O LEU 559 −1.655 14.915 −5.711 0.00 0.00 −0.396 8.17 −17.40 ATOM 3757 CBLEU 559 −0.123 17.261 −7.516 0.00 0.00 −0.106 12.77 4.00 ATOM 3758 HB1LEU 559 −0.550 17.237 −8.518 0.00 0.00 0.053 0.00 0.00 ATOM 3759 HB2 LEU559 0.856 17.739 −7.512 0.00 0.00 0.053 0.00 0.00 ATOM 3760 CG LEU 559−1.045 18.151 −6.671 0.00 0.00 −0.053 9.40 4.00 ATOM 3761 HG LEU 559−2.060 17.757 −6.634 0.00 0.00 0.053 0.00 0.00 ATOM 3762 CD1 LEU 559−0.548 18.266 −5.221 0.00 0.00 −0.159 16.15 4.00 ATOM 3763 HD11 LEU 559−1.226 18.904 −4.654 0.00 0.00 0.053 0.00 0.00 ATOM 3764 HD12 LEU 559−0.517 17.275 −4.767 0.00 0.00 0.053 0.00 0.00 ATOM 3765 HD13 LEU 5590.452 18.701 −5.212 0.00 0.00 0.053 0.00 0.00 ATOM 3766 CD2 LEU 559−1.181 19.532 −7.334 0.00 0.00 −0.159 16.15 4.00 ATOM 3767 HD21 LEU 559−1.836 20.162 −6.732 0.00 0.00 0.053 0.00 0.00 ATOM 3768 HD22 LEU 559−0.198 19.998 −7.409 0.00 0.00 0.053 0.00 0.00 ATOM 3769 HD23 LEU 559−1.605 19.417 −8.331 0.00 0.00 0.053 0.00 0.00 ATOM 3770 N THR 560−2.054 14.846 −7.913 0.00 0.00 −0.650 9.00 −17.40 ATOM 3771 HN THR 560−1.769 15.046 −8.882 0.00 0.00 0.439 0.00 0.00 ATOM 3772 CA THR 560−3.313 14.218 −7.597 0.00 0.00 0.158 9.40 4.00 ATOM 3773 HA THR 560−3.368 14.187 −6.509 0.00 0.00 0.053 0.00 0.00 ATOM 3774 C THR 560−3.259 12.860 −8.210 0.00 0.00 0.396 9.82 4.00 ATOM 3775 O THR 560−2.557 12.648 −9.196 0.00 0.00 −0.396 8.17 −17.40 ATOM 3776 CB THR 560−4.557 14.872 −8.121 0.00 0.00 0.060 9.40 4.00 ATOM 3777 HB THR 560−4.417 15.952 −8.077 0.00 0.00 0.053 0.00 0.00 ATOM 3778 OG1 THR 560−5.678 14.448 −7.359 0.00 0.00 −0.537 11.04 −17.40 ATOM 3779 HG1 THR 560−6.239 15.268 −7.088 0.00 0.00 0.424 0.00 0.00 ATOM 3780 CG2 THR 560−4.766 14.409 −9.568 0.00 0.00 −0.159 16.15 4.00 ATOM 3781 HG21 THR 560−5.666 14.872 −9.972 0.00 0.00 0.053 0.00 0.00 ATOM 3782 HG22 THR 560−3.906 14.701 −10.171 0.00 0.00 0.053 0.00 0.00 ATOM 3783 HG23 THR 560−4.874 13.325 −9.591 0.00 0.00 0.053 0.00 0.00 ATOM 3784 N SER 561−4.012 11.905 −7.632 0.00 0.00 −0.650 9.00 −17.40 ATOM 3785 HN SER 561−4.655 12.169 −6.872 0.00 0.00 0.439 0.00 0.00 ATOM 3786 CA SER 561−3.948 10.530 −8.041 0.00 0.00 0.158 9.40 4.00 ATOM 3787 HA SER 561−2.930 10.142 −8.075 0.00 0.00 0.053 0.00 0.00 ATOM 3788 C SER 561−4.514 10.298 −9.405 0.00 0.00 0.396 9.82 4.00 ATOM 3789 O SER 561−5.589 10.786 −9.746 0.00 0.00 −0.396 8.17 −17.40 ATOM 3790 CB SER 561−4.695 9.585 −7.089 0.00 0.00 0.007 12.77 4.00 ATOM 3791 HB1 SER 561−4.285 9.660 −6.082 0.00 0.00 0.053 0.00 0.00 ATOM 3792 HB2 SER 561−4.600 8.553 −7.427 0.00 0.00 0.053 0.00 0.00 ATOM 3793 OG SER 561−6.073 9.920 −7.042 0.00 0.00 −0.537 11.04 −17.40 ATOM 3794 HG SER 561−6.178 10.945 −7.034 0.00 0.00 0.424 0.00 0.00 ATOM 3795 N GLN 562−3.749 9.542 −10.223 0.00 0.00 −0.650 9.00 −17.40 ATOM 3796 HN GLN 562−2.824 9.254 −9.873 0.00 0.00 0.439 0.00 0.00 ATOM 3797 CA GLN 562−4.120 9.108 −11.539 0.00 0.00 0.158 9.40 4.00 ATOM 3798 HA GLN 562−4.546 9.939 −12.101 0.00 0.00 0.053 0.00 0.00 ATOM 3799 C GLN 562−5.133 8.015 −11.452 0.00 0.00 0.396 9.82 4.00 ATOM 3800 O GLN 562−5.975 7.875 −12.335 0.00 0.00 −0.396 8.17 −17.40 ATOM 3801 CB GLN 562−2.945 8.579 −12.384 0.00 0.00 −0.106 12.77 4.00 ATOM 3802 HB1 GLN 562−3.339 7.861 −13.103 0.00 0.00 0.053 0.00 0.00 ATOM 3803 HB2 GLN 562−2.232 8.101 −11.713 0.00 0.00 0.053 0.00 0.00 ATOM 3804 CG GLN 562−2.187 9.652 −13.173 0.00 0.00 −0.106 12.77 4.00 ATOM 3805 HG1 GLN 562−2.869 10.290 −13.735 0.00 0.00 0.053 0.00 0.00 ATOM 3806 HG2 GLN 562−1.494 9.206 −13.886 0.00 0.00 0.053 0.00 0.00 ATOM 3807 CD GLN 562−1.378 10.551 −12.252 0.00 0.00 0.396 9.82 4.00 ATOM 3808 OE1 GLN 562−1.857 11.041 −11.231 0.00 0.00 −0.396 8.17 −17.40 ATOM 3809 NE2 GLN 562−0.100 10.799 −12.645 0.00 0.00 −0.879 13.25 −17.40 ATOM 3810 HE21 GLN562 0.266 10.370 −13.507 0.00 0.00 0.439 0.00 0.00 ATOM 3811 HE22 GLN562 0.502 11.416 −12.081 0.00 0.00 0.439 0.00 0.00 ATOM 3812 N HIS 563−5.070 7.151 −10.424 0.00 0.00 −0.650 9.00 −17.40 ATOM 3813 HN HIS 563−4.348 7.194 −9.690 0.00 0.00 0.439 0.00 0.00 ATOM 3814 CA HIS 563−6.103 6.170 −10.452 0.00 0.00 0.158 9.40 4.00 ATOM 3815 HA HIS 563−7.011 6.512 −10.948 0.00 0.00 0.053 0.00 0.00 ATOM 3816 C HIS 563−6.538 5.730 −9.096 0.00 0.00 0.396 9.82 4.00 ATOM 3817 O HIS 563 −5.9476.012 −8.054 0.00 0.00 −0.396 8.17 −17.40 ATOM 3818 CB HIS 563 −5.8824.993 −11.416 0.00 0.00 −0.106 12.77 4.00 ATOM 3819 HB1 HIS 563 −6.0525.373 −12.423 0.00 0.00 0.053 0.00 0.00 ATOM 3820 HB2 HIS 563 −6.6034.222 −11.145 0.00 0.00 0.053 0.00 0.00 ATOM 3821 CG HIS 563 −4.5584.306 −11.463 0.00 0.00 0.241 7.26 0.60 ATOM 3822 ND1 HIS 563 −4.1123.392 −10.539 0.00 0.00 −0.481 9.25 −17.40 ATOM 3823 CD2 HIS 563 −3.6014.362 −12.430 0.00 0.00 −0.177 10.80 0.60 ATOM 3824 HD2 HIS 563 −3.6465.000 −13.313 0.00 0.00 0.127 0.00 0.00 ATOM 3825 CE1 HIS 563 −2.9192.938 −10.992 0.00 0.00 0.064 10.80 0.60 ATOM 3826 HE1 HIS 563 −2.3172.193 −10.471 0.00 0.00 0.127 0.00 0.00 ATOM 3827 NE2 HIS 563 −2.5653.497 −12.135 0.00 0.00 −0.292 9.25 −17.40 ATOM 3828 HE2 HIS 563 −1.7103.327 −12.683 0.00 0.00 0.393 0.00 0.00 ATOM 3829 N PRO 564 −7.690 5.120−9.185 0.00 0.00 −0.422 9.00 −17.40 ATOM 3830 CA PRO 564 −8.398 4.641−8.031 0.00 0.00 0.158 9.40 4.00 ATOM 3331 HA PRO 564 −8.388 5.436−7.285 0.00 0.00 0.053 0.00 0.00 ATOM 3832 CD PRO 564 −8.610 5.546−10.231 0.00 0.00 0.105 12.77 4.00 ATOM 3833 HD1 PRO 564 −8.461 4.859−11.064 0.00 0.00 0.053 0.00 0.00 ATOM 3834 HD2 PRO 564 −8.334 6.571−10.479 0.00 0.00 0.053 0.00 0.00 ATOM 3835 C PRO 564 −7.863 3.424−7.363 0.00 0.00 0.396 9.82 4.00 ATOM 3836 O PRO 564 −7.559 2.442 −8.0360.00 0.00 −0.396 8.17 −17.40 ATOM 3837 CB PRO 564 −9.849 4.447 −8.4750.00 0.00 −0.106 12.77 4.00 ATOM 3838 HB1 PRO 564 −10.538 4.660 −7.6570.00 0.00 0.053 0.00 0.00 ATOM 3839 HB2 PRO 564 −10.022 3.422 −8.8030.00 0.00 0.053 0.00 0.00 ATOM 3840 CG PRO 564 −10.017 5.445 −9.629 0.000.00 −0.106 12.77 4.00 ATOM 3841 HG1 PRO 564 −10.367 6.410 −9.262 0.000.00 0.053 0.00 0.00 ATOM 3842 HG2 PRO 564 −10.741 5.080 −10.358 0.000.00 0.053 0.00 0.00 ATOM 3843 N TYR 565 −7.782 3.478 −6.024 0.00 0.00−0.650 9.00 −17.40 ATOM 3844 HN TYR 565 −8.016 4.368 −5.562 0.00 0.000.439 0.00 0.00 ATOM 3845 CA TYR 565 −7.391 2.378 −5.198 0.00 0.00 0.1589.40 4.00 ATOM 3846 HA TYR 565 −7.752 1.433 −5.604 0.00 0.00 0.053 0.000.00 ATOM 3847 C TYR 565 −8.026 2.701 −3.891 0.00 0.00 0.396 9.82 4.00ATOM 3848 O TYR 565 −7.533 3.554 −3.159 0.00 0.00 −0.396 8.17 −17.40ATOM 3849 CB TYR 565 −5.863 2.355 −4.992 0.00 0.00 −0.106 12.77 4.00ATOM 3850 HB1 TYR 565 −5.492 3.289 −4.570 0.00 0.00 0.053 0.00 0.00 ATOM3851 HB2 TYR 565 −5.326 2.198 −5.927 0.00 0.00 0.053 0.00 0.00 ATOM 3852CG TYR 565 −5.439 1.267 −4.065 0.00 0.00 0.000 7.26 0.60 ATOM 3853 CD1TYR 565 −5.442 1.466 −2.704 0.00 0.00 −0.127 10.80 0.60 ATOM 3854 HD1TYR 565 −5.768 2.424 −2.299 0.00 0.00 0.127 0.00 0.00 ATOM 3855 CD2 TYR565 −5.011 0.053 −4.552 0.00 0.00 −0.127 10.80 0.60 ATOM 3856 HD2 TYR565 −4.991 −0.116 −5.629 0.00 0.00 0.127 0.00 0.00 ATOM 3857 CE1 TYR 565−5.038 0.467 −1.849 0.00 0.00 −0.127 10.80 0.60 ATOM 3858 HE1 TYR 565−5.050 0.637 −0.772 0.00 0.00 0.127 0.00 0.00 ATOM 3859 CE2 TYR 565−4.608 −0.950 −3.703 0.00 0.00 −0.127 10.80 0.60 ATOM 3860 HE2 TYR 565−4.280 −1.908 −4.106 0.00 0.00 0.127 0.00 0.00 ATOM 3861 CZ TYR 565−4.620 −0.743 −2.345 0.00 0.00 0.027 7.26 0.60 ATOM 3862 OH TYR 565−4.206 −1.767 −1.467 0.00 0.00 −0.451 10.94 −17.40 ATOM 3863 HH TYR 565−4.810 −1.769 −0.633 0.00 0.00 0.424 0.00 0.00 ATOM 3864 N ALA 566−9.142 2.038 −3.551 0.00 0.00 −0.650 9.00 −17.40 ATOM 3865 HN ALA 566−9.536 1.300 −4.152 0.00 0.00 0.439 0.00 0.00 ATOM 3866 CA ALA 566−9.758 2.405 −2.315 0.00 0.00 0.158 9.40 4.00 ATOM 3867 HA ALA 566−8.962 2.661 −1.616 0.00 0.00 0.053 0.00 0.00 ATOM 3868 C ALA 566−10.539 1.235 −1.842 0.00 0.00 0.396 9.82 4.00 ATOM 3869 O ALA 566−10.422 0.152 −2.404 0.00 0.00 −0.396 8.17 −17.40 ATOM 3870 CB ALA 566−10.716 3.591 −2.447 0.00 0.00 −0.159 16.15 4.00 ATOM 3871 HB1 ALA 566−11.150 3.818 −1.473 0.00 0.00 0.053 0.00 0.00 ATOM 3872 HB2 ALA 566−10.170 4.461 −2.813 0.00 0.00 0.053 0.00 0.00 ATOM 3873 HB3 ALA 566−11.511 3.340 −3.149 0.00 0.00 0.053 0.00 0.00 ATOM 3874 N GLU 567−11.395 1.448 −0.826 0.00 0.00 −0.650 9.00 −17.40 ATOM 3875 HN GLU 567−11.544 2.415 −0.504 0.00 0.00 0.439 0.00 0.00 ATOM 3876 CA GLU 567−12.109 0.390 −0.171 0.00 0.00 0.158 9.40 4.00 ATOM 3877 HA GLU 567−11.422 −0.227 0.408 0.00 0.00 0.053 0.00 0.00 ATOM 3878 C GLU 567−12.793 −0.473 −1.179 0.00 0.00 0.396 9.82 4.00 ATOM 3879 O GLU 567−12.578 −1.682 −1.215 0.00 0.00 −0.396 8.17 −17.40 ATOM 3880 CB GLU 567−13.207 0.927 0.765 0.00 0.00 −0.106 12.77 4.00 ATOM 3881 HB1 GLU 567−13.909 1.510 0.169 0.00 0.00 0.053 0.00 0.00 ATOM 3882 HB2 GLU 567−12.734 1.552 1.523 0.00 0.00 0.053 0.00 0.00 ATOM 3883 CG GLU 567−14.005 −0.157 1.491 0.00 0.00 −0.336 12.77 4.00 ATOM 3884 HG1 GLU 567−13.341 −0.628 2.216 0.00 0.00 0.053 0.00 0.00 ATOM 3885 HG2 GLU 567−14.345 −0.875 0.744 0.00 0.00 0.053 0.00 0.00 ATOM 3886 CD GLU 567−15.184 0.519 2.182 0.00 0.00 0.297 9.82 4.00 ATOM 3887 OE1 GLU 567−15.875 1.320 1.499 0.00 0.00 −0.534 8.17 −18.95 ATOM 3888 OE2 GLU 567−15.410 0.249 3.392 0.00 0.00 −0.534 8.17 −18.95 ATOM 3889 N VAL 568−13.639 0.121 −2.032 0.00 0.00 −0.650 9.00 −17.40 ATOM 3890 HN VAL 568−13.777 1.141 −2.012 0.00 0.00 0.439 0.00 0.00 ATOM 3891 CA VAL 568−14.345 −0.695 −2.970 0.00 0.00 0.158 9.40 4.00 ATOM 3892 HA VAL 568−14.712 −1.600 −2.486 0.00 0.00 0.053 0.00 0.00 ATOM 3893 C VAL 568−13.445 −1.091 −4.098 0.00 0.00 0.396 9.82 4.00 ATOM 3894 O VAL 568−13.352 −2.268 −4.442 0.00 0.00 −0.396 8.17 −17.40 ATOM 3895 CB VAL 568−15.533 0.002 −3.565 0.00 0.00 −0.053 9.40 4.00 ATOM 3896 HB VAL 568−15.187 0.903 −4.072 0.00 0.00 0.053 0.00 0.00 ATOM 3897 CG1 VAL 568−16.208 −0.953 −4.566 0.00 0.00 −0.159 16.15 4.00 ATOM 3898 HG11 VAL 568−17.075 −0.463 −5.009 0.00 0.00 0.053 0.00 0.00 ATOM 3899 HG12 VAL 568−15.500 −1.217 −5.351 0.00 0.00 0.053 0.00 0.00 ATOM 3900 HG13 VAL 568−16.528 −1.857 −4.047 0.00 0.00 0.053 0.00 0.00 ATOM 3901 CG2 VAL 568−16.457 0.455 −2.422 0.00 0.00 −0.159 16.15 4.00 ATOM 3902 HG21 VAL 568−17.327 0.964 −2.837 0.00 0.00 0.053 0.00 0.00 ATOM 3903 HG22 VAL 568−16.784 −0.415 −1.852 0.00 0.00 0.053 0.00 0.00 ATOM 3904 HG23 VAL 568−15.916 1.137 −1.766 0.00 0.00 0.053 0.00 0.00 ATOM 3905 N PHE 569−12.735 −0.114 −4.694 0.00 0.00 −0.650 9.00 −17.40 ATOM 3906 HN PHE 569−12.725 0.834 −4.292 0.00 0.00 0.439 0.00 0.00 ATOM 3907 CA PHE 569−11.996 −0.393 −5.884 0.00 0.00 0.158 9.40 4.00 ATOM 3908 HA PHE 569−12.674 −0.839 −6.611 0.00 0.00 0.053 0.00 0.00 ATOM 3909 C PHE 569−10.861 −1.330 −5.692 0.00 0.00 0.396 9.82 4.00 ATOM 3910 O PHE 569−10.731 −2.262 −6.480 0.00 0.00 −0.396 8.17 −17.40 ATOM 3911 CB PHE 569−11.533 0.861 −6.631 0.00 0.00 −0.106 12.77 4.00 ATOM 3912 HB1 PHE 569−10.749 0.631 −7.352 0.00 0.00 0.053 0.00 0.00 ATOM 3913 HB2 PHE 569−11.135 1.610 −5.947 0.00 0.00 0.053 0.00 0.00 ATOM 3914 CG PHE 569−12.795 1.296 −7.281 0.00 0.00 0.000 7.26 0.60 ATOM 3915 CD1 PHE 569−13.156 0.777 −8.502 0.00 0.00 −0.127 10.80 0.60 ATOM 3916 HD1 PHE 569−12.506 0.054 −8.995 0.00 0.00 0.127 0.00 0.00 ATOM 3917 CD2 PHE 569−13.632 2.187 −6.659 0.00 0.00 −0.127 10.80 0.60 ATOM 3918 HD2 PHE 569−13.364 2.589 −5.682 0.00 0.00 0.127 0.00 0.00 ATOM 3919 CE1 PHE 569−14.328 1.162 −9.106 0.00 0.00 −0.127 10.80 0.60 ATOM 3920 HE1 PHE 569−14.602 0.750 −10.077 0.00 0.00 0.127 0.00 0.00 ATOM 3921 CE2 PHE 569−14.806 2.577 −7.259 0.00 0.00 −0.127 10.80 0.60 ATOM 3922 HE2 PHE 569−15.461 3.292 −6.761 0.00 0.00 0.127 0.00 0.00 ATOM 3923 CZ PHE 569−15.153 2.066 −8.486 0.00 0.00 −0.127 10.80 0.60 ATOM 3924 HZ PHE 569−16.081 2.378 −8.966 0.00 0.00 0.127 0.00 0.00 ATOM 3925 N ILE 570−10.054 −1.202 −4.615 0.00 0.00 −0.650 9.00 −17.40 ATOM 3926 HN ILE 570−10.257 −0.508 −3.882 0.00 0.00 0.439 0.00 0.00 ATOM 3927 CA ILE 570−8.900 −2.064 −4.520 0.00 0.00 0.158 9.40 4.00 ATOM 3928 HA ILE 570−8.327 −1.912 −5.434 0.00 0.00 0.053 0.00 0.00 ATOM 3929 C ILE 570−9.422 −3.452 −4.403 0.00 0.00 0.396 9.82 4.00 ATOM 3930 O ILE 570−8.710 −4.429 −4.622 0.00 0.00 −0.396 8.17 −17.40 ATOM 3931 CB ILE 570−8.024 −1.914 −3.301 0.00 0.00 −0.053 9.40 4.00 ATOM 3932 HB ILE 570−7.077 −2.412 −3.510 0.00 0.00 0.053 0.00 0.00 ATOM 3933 CG1 ILE 570−8.549 −2.696 −2.074 0.00 0.00 −0.106 12.77 4.00 ATOM 3934 HG11 ILE 570−7.876 −2.484 −1.243 0.00 0.00 0.053 0.00 0.00 ATOM 3935 HG12 ILE 570−8.541 −3.754 −2.336 0.00 0.00 0.053 0.00 0.00 ATOM 3936 CG2 ILE 570−7.818 −0.411 −3.056 0.00 0.00 −0.159 16.15 4.00 ATOM 3937 HG21 ILE 570−7.187 −0.268 −2.179 0.00 0.00 0.053 0.00 0.00 ATOM 3938 HG22 ILE 570−7.337 0.037 −3.926 0.00 0.00 0.053 0.00 0.00 ATOM 3939 HG23 ILE 570−8.784 0.066 −2.890 0.00 0.00 0.053 0.00 0.00 ATOM 3940 CD1 ILE 570−9.954 −2.393 −1.572 0.00 0.00 −0.159 16.15 4.00 ATOM 3941 HD11 ILE 570−10.175 −3.021 −0.709 0.00 0.00 0.053 0.00 0.00 ATOM 3942 HD12 ILE 570−10.019 −1.344 −1.284 0.00 0.00 0.053 0.00 0.00 ATOM 3943 HD13 ILE 570−10.675 −2.597 −2.363 0.00 0.00 0.053 0.00 0.00 ATOM 3944 N GLY 571−10.703 −3.559 −4.031 0.00 0.00 −0.650 9.00 −17.40 ATOM 3945 HN GLY 571−11.269 −2.709 −3.897 0.00 0.00 0.439 0.00 0.00 ATOM 3946 CA GLY 571−11.287 −4.831 −3.820 0.00 0.00 0.105 9.40 4.00 ATOM 3947 HA1 GLY 571−10.745 −5.613 −4.352 0.00 0.00 0.053 0.00 0.00 ATOM 3948 HA2 GLY 571−12.320 −4.859 −4.166 0.00 0.00 0.053 0.00 0.00 ATOM 3949 C GLY 571−11.178 −4.965 −2.354 0.00 0.00 0.396 9.82 4.00 ATOM 3950 O GLY 571−10.077 −5.124 −1.829 0.00 0.00 −0.396 8.17 −17.40 ATOM 3951 N ARG 572−12.317 −4.873 −1.646 0.00 0.00 −0.650 9.00 −17.40 ATOM 3952 HN ARG 572−13.233 −4.750 −2.101 0.00 0.00 0.439 0.00 0.00 ATOM 3953 CA ARG 572−12.183 −4.956 −0.232 0.00 0.00 0.158 9.40 4.00 ATOM 3954 HA ARG 572−11.507 −4.162 0.085 0.00 0.00 0.053 0.00 0.00 ATOM 3955 C ARG 572−11.623 −6.302 0.094 0.00 0.00 0.351 9.82 4.00 ATOM 3956 HC ARG 572−11.911 −7.177 −0.488 0.00 0.00 0.046 0.00 0.00 ATOM 3957 O ARG 572−10.832 −6.407 1.030 0.00 0.00 −0.396 8.17 −17.40 ATOM 3958 CB ARG 572−13.448 −4.583 0.589 0.00 0.00 −0.106 12.77 4.00 ATOM 3959 HB1 ARG 572−13.660 −3.532 0.394 0.00 0.00 0.053 0.00 0.00 ATOM 3960 HB2 ARG 572−13.214 −4.758 1.639 0.00 0.00 0.053 0.00 0.00 ATOM 3961 CG ARG 572−14.750 −5.336 0.314 0.00 0.00 −0.106 12.77 4.00 ATOM 3962 HG1 ARG 572−14.704 −6.393 0.577 0.00 0.00 0.053 0.00 0.00 ATOM 3963 HG2 ARG 572−15.051 −5.315 −0.733 0.00 0.00 0.053 0.00 0.00 ATOM 3964 CD ARG 572−15.948 −4.783 1.086 0.00 0.00 0.374 12.77 4.00 ATOM 3965 HD1 ARG 572−15.631 −4.656 2.121 0.00 0.00 0.053 0.00 0.00 ATOM 3966 HD2 ARG 572−16.752 −5.514 0.996 0.00 0.00 0.053 0.00 0.00 ATOM 3967 NE ARG 572−16.312 −3.482 0.457 0.00 0.00 −0.819 9.00 −24.67 ATOM 3968 HE ARG 572−15.775 −3.134 −0.350 0.00 0.00 0.407 0.00 0.00 ATOM 3969 CZ ARG 572−17.355 −2.751 0.948 0.00 0.00 0.796 6.95 4.00 ATOM 3970 NH1 ARG 572−18.058 −3.203 2.027 0.00 0.00 −0.746 9.00 −24.67 ATOM 3971 HH11 ARG 572−18.845 −2.651 2.397 0.00 0.00 0.407 0.00 0.00 ATOM 3972 HH12 ARG 572−17.802 −4.096 2.471 0.00 0.00 0.407 0.00 0.00 ATOM 3973 NH2 ARG 572−17.693 −1.567 0.360 0.00 0.00 −0.746 9.00 −24.67 ATOM 3974 HH21 ARG 572−18.480 −1.015 0.730 0.00 0.00 0.407 0.00 0.00 ATOM 3975 HH22 ARG 572−17.161 −1.226 −0.453 0.00 0.00 0.407 0.00 0.00 ATOM 3976 N VAL 578−8.752 −5.496 4.776 0.00 0.00 −0.580 9.00 −17.40 ATOM 3977 HN2 VAL 578−8.032 −5.037 5.353 0.00 0.00 0.249 0.00 0.00 ATOM 3978 HN1 VAL 578−9.146 −6.262 5.340 0.00 0.00 0.249 0.00 0.00 ATOM 3979 CA VAL 578−9.680 −4.483 4.341 0.00 0.00 0.030 9.40 4.00 ATOM 3980 HA VAL 578−9.565 −4.236 3.286 0.00 0.00 0.053 0.00 0.00 ATOM 3981 C VAL 578 −9.519−3.195 5.093 0.00 0.00 0.396 9.82 4.00 ATOM 3982 O VAL 578 −9.875 −2.1304.588 0.00 0.00 −0.396 8.17 −17.40 ATOM 3983 CB VAL 578 −11.111 −4.9104.503 0.00 0.00 −0.053 9.40 4.00 ATOM 3984 HB VAL 578 −11.293 −5.1335.554 0.00 0.00 0.053 0.00 0.00 ATOM 3985 CG1 VAL 578 −12.025 −3.7624.037 0.00 0.00 −0.159 16.15 4.00 ATOM 3986 HG11 VAL 578 −13.068 −4.0594.149 0.00 0.00 0.053 0.00 0.00 ATOM 3987 HG12 VAL 578 −11.833 −2.8764.642 0.00 0.00 0.053 0.00 0.00 ATOM 3988 HG13 VAL 578 −11.822 −3.5382.990 0.00 0.00 0.053 0.00 0.00 ATOM 3989 CG2 VAL 578 −11.316 −6.2263.730 0.00 0.00 −0.159 16.15 4.00 ATOM 3990 HG21 VAL 578 −12.351 −6.5533.836 0.00 0.00 0.053 0.00 0.00 ATOM 3991 HG22 VAL 578 −11.092 −6.0672.675 0.00 0.00 0.053 0.00 0.00 ATOM 3992 HG23 VAL 578 −10.651 −6.9914.131 0.00 0.00 0.053 0.00 0.00 ATOM 3993 N ASP 579 −9.013 −3.248 6.3360.00 0.00 −0.650 9.00 −17.40 ATOM 3994 HN ASP 579 −8.654 −4.137 6.7140.00 0.00 0.439 0.00 0.00 ATOM 3995 CA ASP 579 −8.977 −2.054 7.134 0.000.00 0.158 9.40 4.00 ATOM 3996 HA ASP 579 −9.990 −1.690 7.308 0.00 0.000.053 0.00 0.00 ATOM 3997 C ASP 579 −8.193 −0.989 6.430 0.00 0.00 0.3969.82 4.00 ATOM 3998 O ASP 579 −8.634 0.156 6.351 0.00 0.00 −0.396 8.17−17.40 ATOM 3999 CB ASP 579 −8.321 −2.272 8.508 0.00 0.00 −0.336 12.774.00 ATOM 4000 HB1 ASP 579 −7.252 −2.424 8.357 0.00 0.00 0.053 0.00 0.00ATOM 4001 HB2 ASP 579 −8.773 −3.152 8.967 0.00 0.00 0.053 0.00 0.00 ATOM4002 CG ASP 579 −8.572 −1.033 9.360 0.00 0.00 0.297 9.82 4.00 ATOM 4003OD1 ASP 579 −9.160 −0.055 8.826 0.00 0.00 −0.534 8.17 −18.95 ATOM 4004OD2 ASP 579 −8.178 −1.048 10.557 0.00 0.00 −0.534 8.17 −18.95 ATOM 4005N LEU 580 −7.025 −1.341 5.867 0.00 0.00 −0.650 9.00 −17.40 ATOM 4006 HNLEU 580 −6.724 −2.326 5.882 0.00 0.00 0.439 0.00 0.00 ATOM 4007 CA LEU580 −6.196 −0.350 5.246 0.00 0.00 0.158 9.40 4.00 ATOM 4008 HA LEU 580−5.920 0.408 5.980 0.00 0.00 0.053 0.00 0.00 ATOM 4009 C LEU 580 −6.9440.297 4.121 0.00 0.00 0.396 9.82 4.00 ATOM 4010 O LEU 580 −6.917 1.5193.977 0.00 0.00 −0.396 8.17 −17.40 ATOM 4011 CB LEU 580 −4.891 −0.9414.683 0.00 0.00 −0.106 12.77 4.00 ATOM 4012 HB1 LEU 580 −4.315 −0.2304.091 0.00 0.00 0.053 0.00 0.00 ATOM 4013 HB2 LEU 580 −5.052 −1.7974.028 0.00 0.00 0.053 0.00 0.00 ATOM 4014 CG LEU 580 −3.925 −1.439 5.7760.00 0.00 −0.053 9.40 4.00 ATOM 4015 HG LEU 580 −3.081 −1.976 5.343 0.000.00 0.053 0.00 0.00 ATOM 4016 CD1 LEU 580 −3.360 −0.268 6.597 0.00 0.00−0.159 16.15 4.00 ATOM 4017 HD11 LEU 580 −2.682 −0.652 7.360 0.00 0.000.053 0.00 0.00 ATOM 4018 HD12 LEU 580 −2.818 0.410 5.938 0.00 0.000.053 0.00 0.00 ATOM 4019 HD13 LEU 580 −4.179 0.269 7.076 0.00 0.000.053 0.00 0.00 ATOM 4020 CD2 LEU 580 −4.580 −2.512 6.662 0.00 0.00−0.159 16.15 4.00 ATOM 4021 HD21 LEU 580 −3.870 −2.840 7.421 0.00 0.000.053 0.00 0.00 ATOM 4022 HD22 LEU 580 −5.463 −2.095 7.147 0.00 0.000.053 0.00 0.00 ATOM 4023 HD23 LEU 580 −4.872 −3.363 6.047 0.00 0.000.053 0.00 0.00 ATOM 4024 N ASN 581 −7.656 −0.492 3.295 0.00 0.00 −0.6509.00 −17.40 ATOM 4025 HN ASN 581 −7.701 −1.512 3.435 0.00 0.00 0.4390.00 0.00 ATOM 4026 CA ASN 581 −8.348 0.143 2.215 0.00 0.00 0.158 9.404.00 ATOM 4027 HA ASN 581 −7.614 0.690 1.623 0.00 0.00 0.053 0.00 0.00ATOM 4028 C ASN 581 −9.358 1.067 2.801 0.00 0.00 0.396 9.82 4.00 ATOM4029 O ASN 581 −9.577 2.164 2.290 0.00 0.00 −0.396 8.17 −17.40 ATOM 4030CB ASN 581 −9.043 −0.820 1.223 0.00 0.00 −0.106 12.77 4.00 ATOM 4031 HB1ASN 581 −8.340 −1.519 0.769 0.00 0.00 0.053 0.00 0.00 ATOM 4032 HB2 ASN581 −9.527 −0.287 0.405 0.00 0.00 0.053 0.00 0.00 ATOM 4033 CG ASN 581−10.120 −1.658 1.898 0.00 0.00 0.396 9.82 4.00 ATOM 4034 OD1 ASN 581−9.918 −2.843 2.153 0.00 0.00 −0.396 8.17 −17.40 ATOM 4035 ND2 ASN 581−11.299 −1.042 2.175 0.00 0.00 −0.879 13.25 −17.40 ATOM 4036 HD21 ASN581 −11.426 −0.046 1.945 0.00 0.00 0.439 0.00 0.00 ATOM 4037 HD22 ASN581 −12.065 −1.571 2.615 0.00 0.00 0.439 0.00 0.00 ATOM 4038 N ASN 582−9.999 0.644 3.904 0.00 0.00 −0.650 9.00 −17.40 ATOM 4039 HN ASN 582−9.776 −0.274 4.315 0.00 0.00 0.439 0.00 0.00 ATOM 4040 CA ASN 582−10.992 1.480 4.500 0.00 0.00 0.158 9.40 4.00 ATOM 4041 HA ASN 582−11.757 1.737 3.768 0.00 0.00 0.053 0.00 0.00 ATOM 4042 C ASN 582−10.368 2.745 5.008 0.00 0.00 0.396 9.82 4.00 ATOM 4043 O ASN 582−10.850 3.834 4.701 0.00 0.00 −0.396 8.17 −17.40 ATOM 4044 CB ASN 582−11.689 0.825 5.707 0.00 0.00 −0.106 12.77 4.00 ATOM 4045 HB1 ASN 582−12.291 1.578 6.215 0.00 0.00 0.053 0.00 0.00 ATOM 4046 HB2 ASN 582−10.928 0.434 6.382 0.00 0.00 0.053 0.00 0.00 ATOM 4047 CG ASN 582−12.576 −0.306 5.206 0.00 0.00 0.396 9.82 4.00 ATOM 4048 OD1 ASN 582−13.022 −0.296 4.060 0.00 0.00 −0.396 8.17 −17.40 ATOM 4049 ND2 ASN 582−12.851 −1.303 6.088 0.00 0.00 −0.879 13.25 −17.40 ATOM 4050 HD21 ASN582 −12.457 −1.273 7.039 0.00 0.00 0.439 0.00 0.00 ATOM 4051 HD22 ASN582 −13.454 −2.089 5.805 0.00 0.00 0.439 0.00 0.00 ATOM 4052 N GLN 583−9.320 2.635 5.854 0.00 0.00 −0.650 9.00 −17.40 ATOM 4053 HN GLN 583−8.955 1.701 6.090 0.00 0.00 0.439 0.00 0.00 ATOM 4054 CA GLN 583 −8.7063.801 6.430 0.00 0.00 0.158 9.40 4.00 ATOM 4055 HA GLN 583 −9.498 4.4946.713 0.00 0.00 0.053 0.00 0.00 ATOM 4056 C GLN 583 −7.760 4.550 5.5250.00 0.00 0.396 9.82 4.00 ATOM 4057 O GLN 583 −7.947 5.741 5.282 0.000.00 −0.396 8.17 −17.40 ATOM 4058 CB GLN 583 −7.920 3.472 7.711 0.000.00 −0.106 12.77 4.00 ATOM 4059 HB1 GLN 583 −7.357 4.317 8.106 0.000.00 0.053 0.00 0.00 ATOM 4060 HB2 GLN 583 −7.185 2.678 7.580 0.00 0.000.053 0.00 0.00 ATOM 4061 CG GLN 583 −8.805 3.007 8.870 0.00 0.00 −0.10612.77 4.00 ATOM 4062 HG1 GLN 583 −8.150 2.647 9.663 0.00 0.00 0.053 0.000.00 ATOM 4063 HG2 GLN 583 −9.447 2.209 8.497 0.00 0.00 0.053 0.00 0.00ATOM 4064 CD GLN 583 −9.626 4.203 9.334 0.00 0.00 0.396 9.82 4.00 ATOM4065 OE1 GLN 583 −9.964 5.080 8.541 0.00 0.00 −0.396 8.17 −17.40 ATOM4066 NE2 GLN 583 −9.952 4.246 10.653 0.00 0.00 −0.879 13.25 −17.40 ATOM4067 HE21 GLN 583 −9.649 3.490 11.283 0.00 0.00 0.439 0.00 0.00 ATOM4068 HE22 GLN 583 −10.502 5.035 11.022 0.00 0.00 0.439 0.00 0.00 ATOM4069 N GLU 584 −6.660 3.888 5.095 0.00 0.00 −0.650 9.00 −17.40 ATOM 4070HN GLU 584 −6.560 2.893 5.344 0.00 0.00 0.439 0.00 0.00 ATOM 4071 CA GLU584 −5.617 4.505 4.304 0.00 0.00 0.158 9.40 4.00 ATOM 4072 HA GLU 584−5.546 5.549 4.608 0.00 0.00 0.053 0.00 0.00 ATOM 4073 C GLU 584 −5.8044.499 2.810 0.00 0.00 0.396 9.82 4.00 ATOM 4074 O GLU 584 −5.695 5.5352.154 0.00 0.00 −0.396 8.17 −17.40 ATOM 4075 CB GLU 584 −4.237 3.8764.559 0.00 0.00 −0.106 12.77 4.00 ATOM 4076 HB1 GLU 584 −3.927 3.9125.603 0.00 0.00 0.053 0.00 0.00 ATOM 4077 HB2 GLU 584 −3.429 4.357 4.0080.00 0.00 0.053 0.00 0.00 ATOM 4078 CG GLU 584 −4.156 2.397 4.172 0.000.00 −0.336 12.77 4.00 ATOM 4079 HG1 GLU 584 −4.434 2.307 3.122 0.000.00 0.053 0.00 0.00 ATOM 4080 HG2 GLU 584 −4.849 1.843 4.806 0.00 0.000.053 0.00 0.00 ATOM 4081 CD GLU 584 −2.726 1.929 4.395 0.00 0.00 0.2979.82 4.00 ATOM 4082 OE1 GLU 584 −1.901 2.755 4.872 0.00 0.00 −0.534 8.17−18.95 ATOM 4083 OE2 GLU 584 −2.437 0.741 4.091 0.00 0.00 −0.534 8.17−18.95 ATOM 4084 N GLU 585 −6.145 3.323 2.244 0.00 0.00 −0.650 9.00−17.40 ATOM 4085 HN GLU 585 −6.462 2.559 2.858 0.00 0.00 0.439 0.00 0.00ATOM 4086 CA GLU 585 −6.089 3.079 0.825 0.00 0.00 0.158 9.40 4.00 ATOM4087 HA GLU 585 −5.058 3.189 0.487 0.00 0.00 0.053 0.00 0.00 ATOM 4088 CGLU 585 −6.954 4.059 0.135 0.00 0.00 0.396 9.82 4.00 ATOM 4089 O GLU 585−6.646 4.498 −0.972 0.00 0.00 −0.396 8.17 −17.40 ATOM 4090 CB GLU 585−6.486 1.638 0.467 0.00 0.00 −0.106 12.77 4.00 ATOM 4091 HB1 GLU 585−6.503 1.504 −0.615 0.00 0.00 0.053 0.00 0.00 ATOM 4092 HB2 GLU 585−7.477 1.406 0.858 0.00 0.00 0.053 0.00 0.00 ATOM 4093 CG GLU 585 −5.4850.641 1.063 0.00 0.00 −0.336 12.77 4.00 ATOM 4094 HG1 GLU 585 −5.4650.729 2.149 0.00 0.00 0.053 0.00 0.00 ATOM 4095 HG2 GLU 585 −4.484 0.8360.679 0.00 0.00 0.053 0.00 0.00 ATOM 4096 CD GLU 585 −5.878 −0.783 0.6980.00 0.00 0.297 9.82 4.00 ATOM 4097 OE1 GLU 585 −6.720 −0.959 −0.2220.00 0.00 −0.534 8.17 −18.95 ATOM 4098 OE2 GLU 585 −5.323 −1.719 1.3340.00 0.00 −0.534 8.17 −18.95 ATOM 4099 N VAL 586 −8.051 4.382 0.832 0.000.00 −0.650 9.00 −17.40 ATOM 4100 HN VAL 586 −8.207 3.793 1.663 0.000.00 0.439 0.00 0.00 ATOM 4101 CA VAL 586 −9.046 5.390 0.640 0.00 0.000.158 9.40 4.00 ATOM 4102 HA VAL 586 −10.022 4.921 0.515 0.00 0.00 0.0530.00 0.00 ATOM 4103 C VAL 586 −8.718 6.196 −0.590 0.00 0.00 0.396 9.824.00 ATOM 4104 O VAL 586 −7.705 6.891 −0.640 0.00 0.00 −0.396 8.17−17.40 ATOM 4105 CB VAL 586 −8.950 6.142 1.941 0.00 0.00 −0.053 9.404.00 ATOM 4106 HB VAL 586 −7.933 6.528 2.015 0.00 0.00 0.053 0.00 0.00ATOM 4107 CG1 VAL 586 −9.875 7.339 2.171 0.00 0.00 −0.159 16.15 4.00ATOM 4108 HG11 VAL 586 −9.678 7.767 3.154 0.00 0.00 0.053 0.00 0.00 ATOM4109 HG12 VAL 586 −9.693 8.092 1.404 0.00 0.00 0.053 0.00 0.00 ATOM 4110HG13 VAL 586 −10.913 7.012 2.119 0.00 0.00 0.053 0.00 0.00 ATOM 4111 CG2VAL 586 −9.136 5.018 2.948 0.00 0.00 −0.159 16.15 4.00 ATOM 4112 HG21VAL 586 −9.089 5.423 3.959 0.00 0.00 0.053 0.00 0.00 ATOM 4113 HG22 VAL586 −10.106 4.546 2.791 0.00 0.00 0.053 0.00 0.00 ATOM 4114 HG23 VAL 586−8.347 4.278 2.817 0.00 0.00 0.053 0.00 0.00 ATOM 4115 N GLU 587 −9.5346.023 −1.657 0.00 0.00 −0.650 9.00 −17.40 ATOM 4116 HN GLU 587 −10.3085.349 −1.565 0.00 0.00 0.439 0.00 0.00 ATOM 4117 CA GLU 587 −9.394 6.717−2.912 0.00 0.00 0.158 9.40 4.00 ATOM 4118 HA GLU 587 −8.661 7.505−2.740 0.00 0.00 0.053 0.00 0.00 ATOM 4119 C GLU 587 −10.760 7.256−3.243 0.00 0.00 0.396 9.82 4.00 ATOM 4120 O GLU 587 −11.732 6.850−2.627 0.00 0.00 −0.396 8.17 −17.40 ATOM 4121 CB GLU 587 −8.896 5.799−4.039 0.00 0.00 −0.106 12.77 4.00 ATOM 4122 HB1 GLU 587 −9.591 4.998−4.291 0.00 0.00 0.053 0.00 0.00 ATOM 4123 HB2 GLU 587 −7.957 5.295−3.811 0.00 0.00 0.053 0.00 0.00 ATOM 4124 CG GLU 587 −8.642 6.526−5.355 0.00 0.00 −0.336 12.77 4.00 ATOM 4125 HG1 GLU 587 −7.795 6.023−5.821 0.00 0.00 0.053 0.00 0.00 ATOM 4126 HG2 GLU 587 −8.422 7.561−5.092 0.00 0.00 0.053 0.00 0.00 ATOM 4127 CD GLU 587 −9.915 6.390−6.164 0.00 0.00 0.297 9.82 4.00 ATOM 4128 OE1 GLU 587 −10.722 5.487−5.824 0.00 0.00 −0.534 8.17 −18.95 ATOM 4129 OE2 GLU 587 −10.085 7.155−7.149 0.00 0.00 −0.534 8.17 −18.95 ATOM 4130 N ASP 588 −10.912 8.168−4.223 0.00 0.00 −0.650 9.00 −17.40 ATOM 4131 HN ASP 588 −10.123 8.377−4.852 0.00 0.00 0.439 0.00 0.00 ATOM 4132 CA ASP 588 −12.169 8.855−4.401 0.00 0.00 0.158 9.40 4.00 ATOM 4133 HA ASP 588 −12.528 9.287−3.467 0.00 0.00 0.053 0.00 0.00 ATOM 4134 C ASP 588 −13.229 7.941−4.897 0.00 0.00 0.396 9.82 4.00 ATOM 4135 O ASP 588 −14.390 8.068−4.510 0.00 0.00 −0.396 8.17 −17.40 ATOM 4136 CB ASP 588 −12.130 10.026−5.390 0.00 0.00 −0.336 12.77 4.00 ATOM 4137 HB1 ASP 588 −12.115 9.615−6.399 0.00 0.00 0.053 0.00 0.00 ATOM 4138 HB2 ASP 588 −11.227 10.604−5.193 0.00 0.00 0.053 0.00 0.00 ATOM 4139 CG ASP 588 −13.377 10.873−5.167 0.00 0.00 0.297 9.82 4.00 ATOM 4140 OD1 ASP 588 −14.051 10.668−4.121 0.00 0.00 −0.534 8.17 −18.95 ATOM 4141 OD2 ASP 588 −13.668 11.740−6.033 0.00 0.00 −0.534 8.17 −18.95 ATOM 4142 N ALA 589 −12.854 6.998−5.776 0.00 0.00 −0.650 9.00 −17.40 ATOM 4143 HN ALA 589 −11.863 6.924−6.048 0.00 0.00 0.439 0.00 0.00 ATOM 4144 CA ALA 589 −13.807 6.094−6.341 0.00 0.00 0.158 9.40 4.00 ATOM 4145 HA ALA 589 −14.497 6.709−6.918 0.00 0.00 0.053 0.00 0.00 ATOM 4146 C ALA 589 −14.463 5.419−5.189 0.00 0.00 0.396 9.82 4.00 ATOM 4147 O ALA 589 −15.645 5.081−5.237 0.00 0.00 −0.396 8.17 −17.40 ATOM 4148 CB ALA 589 −13.153 5.031−7.237 0.00 0.00 −0.159 16.15 4.00 ATOM 4149 HB1 ALA 589 −13.922 4.371−7.640 0.00 0.00 0.053 0.00 0.00 ATOM 4150 HB2 ALA 589 −12.628 5.520−8.058 0.00 0.00 0.053 0.00 0.00 ATOM 4151 HB3 ALA 589 −12.444 4.446−6.650 0.00 0.00 0.053 0.00 0.00 ATOM 4152 N VAL 590 −13.695 5.228−4.105 0.00 0.00 −0.650 9.00 −17.40 ATOM 4153 HN VAL 590 −12.702 5.500−4.129 0.00 0.00 0.439 0.00 0.00 ATOM 4154 CA VAL 590 −14.242 4.651−2.920 0.00 0.00 0.158 9.40 4.00 ATOM 4155 HA VAL 590 −15.305 4.504−3.114 0.00 0.00 0.053 0.00 0.00 ATOM 4156 C VAL 590 −13.993 5.632−1.823 0.00 0.00 0.396 9.82 4.00 ATOM 4157 O VAL 590 −14.647 6.672−1.757 0.00 0.00 −0.396 8.17 −17.40 ATOM 4158 CB VAL 590 −13.637 3.339−2.532 0.00 0.00 −0.053 9.40 4.00 ATOM 4159 HB VAL 590 −12.569 3.478−2.363 0.00 0.00 0.053 0.00 0.00 ATOM 4160 CG1 VAL 590 −14.313 2.839−1.243 0.00 0.00 −0.159 16.15 4.00 ATOM 4161 HG11 VAL 590 −13.879 1.883−0.952 0.00 0.00 0.053 0.00 0.00 ATOM 4162 HG12 VAL 590 −14.158 3.566−0.445 0.00 0.00 0.053 0.00 0.00 ATOM 4163 HG13 VAL 590 −15.382 2.714−1.418 0.00 0.00 0.053 0.00 0.00 ATOM 4164 CG2 VAL 590 −13.782 2.378−3.721 0.00 0.00 −0.159 16.15 4.00 ATOM 4165 HG21 VAL 590 −13.348 1.412−3.463 0.00 0.00 0.053 0.00 0.00 ATOM 4166 HG22 VAL 590 −14.838 2.249−3.958 0.00 0.00 0.053 0.00 0.00 ATOM 4167 HG23 VAL 590 −13.263 2.790−4.587 0.00 0.00 0.053 0.00 0.00 ATOM 4168 N LYS 591 −13.032 5.336−0.920 0.00 0.00 −0.650 9.00 −17.40 ATOM 4169 HN LYS 591 −12.436 4.502−1.025 0.00 0.00 0.439 0.00 0.00 ATOM 4170 CA LYS 591 −12.875 6.2280.189 0.00 0.00 0.158 9.40 4.00 ATOM 4171 HA LYS 591 −13.859 6.359 0.6390.00 0.00 0.053 0.00 0.00 ATOM 4172 C LYS 591 −12.336 7.640 −0.074 0.000.00 0.396 9.82 4.00 ATOM 4173 O LYS 591 −13.114 8.591 −0.072 0.00 0.00−0.396 8.17 −17.40 ATOM 4174 CB LYS 591 −12.051 5.574 1.307 0.00 0.00−0.106 12.77 4.00 ATOM 4175 HB1 LYS 591 −11.842 6.256 2.131 0.00 0.000.053 0.00 0.00 ATOM 4176 HB2 LYS 591 −11.082 5.215 0.961 0.00 0.000.053 0.00 0.00 ATOM 4177 CG LYS 591 −12.752 4.364 1.928 0.00 0.00−0.106 12.77 4.00 ATOM 4178 HG1 LYS 591 −12.176 3.894 2.725 0.00 0.000.053 0.00 0.00 ATOM 4179 HG2 LYS 591 −12.955 3.569 1.211 0.00 0.000.053 0.00 0.00 ATOM 4180 CD LYS 591 −14.107 4.704 2.552 0.00 0.00−0.106 12.77 4.00 ATOM 4181 HD1 LYS 591 −14.798 5.191 1.864 0.00 0.000.053 0.00 0.00 ATOM 4182 HD2 LYS 591 −14.041 5.378 3.406 0.00 0.000.053 0.00 0.00 ATOM 4183 CE LYS 591 −14.869 3.485 3.074 0.00 0.00 0.09912.77 4.00 ATOM 4184 HE1 LYS 591 −14.850 2.686 2.332 0.00 0.00 0.0530.00 0.00 ATOM 4185 HE2 LYS 591 −15.906 3.752 3.278 0.00 0.00 0.053 0.000.00 ATOM 4186 NZ LYS 591 −14.246 2.994 4.323 0.00 0.00 −0.045 13.25−39.20 ATOM 4187 HZ1 LYS 591 −14.765 2.174 4.667 0.00 0.00 0.280 0.000.00 ATOM 4188 HZ2 LYS 591 −13.268 2.728 4.138 0.00 0.00 0.280 0.00 0.00ATOM 4189 HZ3 LYS 591 −14.270 3.738 5.035 0.00 0.00 0.280 0.00 0.00 ATOM4190 N ALA 592 −11.008 7.827 −0.322 0.00 0.00 −0.650 9.00 −17.40 ATOM4191 HN ALA 592 −10.410 7.019 −0.546 0.00 0.00 0.439 0.00 0.00 ATOM 4192CA ALA 592 −10.429 9.165 −0.272 0.00 0.00 0.158 9.40 4.00 ATOM 4193 HAALA 592 −10.924 9.682 0.550 0.00 0.00 0.053 0.00 0.00 ATOM 4194 C ALA592 −10.512 10.120 −1.435 0.00 0.00 0.396 9.82 4.00 ATOM 4195 O ALA 592−11.274 11.082 −1.380 0.00 0.00 −0.396 8.17 −17.40 ATOM 4196 CB ALA 592−8.940 9.202 0.108 0.00 0.00 −0.159 16.15 4.00 ATOM 4197 HB1 ALA 592−8.593 10.235 0.121 0.00 0.00 0.053 0.00 0.00 ATOM 4198 HB2 ALA 592−8.806 8.762 1.096 0.00 0.00 0.053 0.00 0.00 ATOM 4199 HB3 ALA 592−8.364 8.635 −0.623 0.00 0.00 0.053 0.00 0.00 ATOM 4200 N ILE 593 −9.7489.873 −2.533 0.00 0.00 −0.650 9.00 −17.40 ATOM 4201 HN ILE 593 −9.2528.975 −2.630 0.00 0.00 0.439 0.00 0.00 ATOM 4202 CA ILE 593 −9.63710.885 −3.567 0.00 0.00 0.158 9.40 4.00 ATOM 4203 HA ILE 593 −10.58311.398 −3.740 0.00 0.00 0.053 0.00 0.00 ATOM 4204 C ILE 593 −9.21010.296 −4.894 0.00 0.00 0.396 9.82 4.00 ATOM 4205 O ILE 593 −8.591 9.235−4.935 0.00 0.00 −0.396 8.17 −17.40 ATOM 4206 CB ILE 593 −8.631 11.952−3.188 0.00 0.00 −0.053 9.40 4.00 ATOM 4207 HB ILE 593 −7.672 11.502−2.932 0.00 0.00 0.053 0.00 0.00 ATOM 4208 CG1 ILE 593 −9.093 12.687−1.920 0.00 0.00 −0.106 12.77 4.00 ATOM 4209 HG11 ILE 593 −8.286 13.339−1.587 0.00 0.00 0.053 0.00 0.00 ATOM 4210 HG12 ILE 593 −9.324 11.944−1.156 0.00 0.00 0.053 0.00 0.00 ATOM 4211 CG2 ILE 593 −8.410 12.928−4.357 0.00 0.00 −0.159 16.15 4.00 ATOM 4212 HG21 ILE 593 −7.684 13.687−4.065 0.00 0.00 0.053 0.00 0.00 ATOM 4213 HG22 ILE 593 −8.035 12.381−5.222 0.00 0.00 0.053 0.00 0.00 ATOM 4214 HG23 ILE 593 −9.354 13.409−4.613 0.00 0.00 0.053 0.00 0.00 ATOM 4215 CD1 ILE 593 −10.337 13.549−2.125 0.00 0.00 −0.159 16.15 4.00 ATOM 4216 HD11 ILE 593 −10.601 14.035−1.186 0.00 0.00 0.053 0.00 0.00 ATOM 4217 HD12 ILE 593 −10.134 14.307−2.882 0.00 0.00 0.053 0.00 0.00 ATOM 4218 HD13 ILE 593 −11.165 12.921−2.454 0.00 0.00 0.053 0.00 0.00 ATOM 4219 N LEU 594 −9.565 10.979−6.016 0.00 0.00 −0.650 9.00 −17.40 ATOM 4220 HN LEU 594 −10.097 11.852−5.892 0.00 0.00 0.439 0.00 0.00 ATOM 4221 CA LEU 594 −9.255 10.576−7.365 0.00 0.00 0.158 9.40 4.00 ATOM 4222 HA LEU 594 −8.317 10.021−7.343 0.00 0.00 0.053 0.00 0.00 ATOM 4223 C LEU 594 −9.124 11.816−8.201 0.00 0.00 0.396 9.82 4.00 ATOM 4224 O LEU 594 −9.550 12.896−7.795 0.00 0.00 −0.396 8.17 −17.40 ATOM 4225 CB LEU 594 −10.361 9.733−8.021 0.00 0.00 −0.106 12.77 4.00 ATOM 4226 HB1 LEU 594 −11.320 10.247−8.085 0.00 0.00 0.053 0.00 0.00 ATOM 4227 HB2 LEU 594 −10.571 8.803−7.492 0.00 0.00 0.053 0.00 0.00 ATOM 4228 CG LEU 594 −10.036 9.309−9.464 0.00 0.00 −0.053 9.40 4.00 ATOM 4229 HG LEU 594 −9.905 10.180−10.106 0.00 0.00 0.053 0.00 0.00 ATOM 4230 CD1 LEU 594 −8.743 8.485−9.515 0.00 0.00 −0.159 16.15 4.00 ATOM 4231 HD11 LEU 594 −8.535 8.198−10.546 0.00 0.00 0.053 0.00 0.00 ATOM 4232 HD12 LEU 594 −7.916 9.082−9.131 0.00 0.00 0.053 0.00 0.00 ATOM 4233 HD13 LEU 594 −8.858 7.589−8.905 0.00 0.00 0.053 0.00 0.00 ATOM 4234 CD2 LEU 594 −11.226 8.588−10.120 0.00 0.00 −0.159 16.15 4.00 ATOM 4235 HD21 LEU 594 −10.962 8.302−11.138 0.00 0.00 0.053 0.00 0.00 ATOM 4236 HD22 LEU 594 −11.472 7.695−9.545 0.00 0.00 0.053 0.00 0.00 ATOM 4237 HD23 LEU 594 −12.088 9.255−10.142 0.00 0.00 0.053 0.00 0.00 ATOM 4238 N ASN 595 −8.518 11.689−9.403 0.00 0.00 −0.650 9.00 −17.40 ATOM 4239 HN ASN 595 −8.178 10.763−9.701 0.00 0.00 0.439 0.00 0.00 ATOM 4240 CA ASN 595 −8.338 12.817−10.274 0.00 0.00 0.158 9.40 4.00 ATOM 4241 HA ASN 595 −8.530 13.744−9.734 0.00 0.00 0.053 0.00 0.00 ATOM 4242 C ASN 595 −9.282 12.731−11.433 0.00 0.00 0.396 9.82 4.00 ATOM 4243 O ASN 595 −8.970 12.120−12.455 0.00 0.00 −0.396 8.17 −17.40 ATOM 4244 CB ASN 595 −6.941 12.887−10.898 0.00 0.00 −0.106 12.77 4.00 ATOM 4245 HB1 ASN 595 −6.838 11.958−11.459 0.00 0.00 0.053 0.00 0.00 ATOM 4246 HB2 ASN 595 −6.260 12.964−10.051 0.00 0.00 0.053 0.00 0.00 ATOM 4247 CG ASN 595 −6.967 14.124−11.771 0.00 0.00 0.396 9.82 4.00 ATOM 4248 OD1 ASN 595 −7.249 15.218−11.285 0.00 0.00 −0.396 8.17 −17.40 ATOM 4249 ND2 ASN 595 −6.711 13.945−13.095 0.00 0.00 −0.879 13.25 −17.40 ATOM 4250 HD21 ASN 595 −6.47913.007 −13.453 0.00 0.00 0.439 0.00 0.00 ATOM 4251 HD22 ASN 595 −6.74914.747 −13.740 0.00 0.00 0.439 0.00 0.00 ATOM 4252 N GLN 596 −10.47613.334 −11.305 0.00 0.00 −0.650 9.00 −17.40 ATOM 4253 HN GLN 596 −10.72113.799 −10.419 0.00 0.00 0.439 0.00 0.00 ATOM 4254 CA GLN 596 −11.41213.335 −12.391 0.00 0.00 0.158 9.40 4.00 ATOM 4255 HA GLN 596 −11.51112.343 −12.832 0.00 0.00 0.053 0.00 0.00 ATOM 4256 C GLN 596 −10.98514.272 −13.482 0.00 0.00 0.396 9.82 4.00 ATOM 4257 O GLN 596 −11.09513.940 −14.662 0.00 0.00 −0.396 8.17 −17.40 ATOM 4258 CB GLN 596 −12.84013.716 −11.963 0.00 0.00 −0.106 12.77 4.00 ATOM 4259 HB1 GLN 596 −13.28513.020 −11.252 0.00 0.00 0.053 0.00 0.00 ATOM 4260 HB2 GLN 596 −13.54813.762 −12.790 0.00 0.00 0.053 0.00 0.00 ATOM 4261 CG GLN 596 −12.93515.082 −11.288 0.00 0.00 −0.106 12.77 4.00 ATOM 4262 HG1 GLN 596 −13.97015.403 −11.406 0.00 0.00 0.053 0.00 0.00 ATOM 4263 HG2 GLN 596 −12.23115.726 −11.815 0.00 0.00 0.053 0.00 0.00 ATOM 4264 CD GLN 596 −12.55114.856 −9.833 0.00 0.00 0.396 9.82 4.00 ATOM 4265 OE1 GLN 596 −12.93613.847 −9.244 0.00 0.00 −0.396 8.17 −17.40 ATOM 4266 NE2 GLN 596 −11.77115.800 −9.243 0.00 0.00 −0.879 13.25 −17.40 ATOM 4267 HE21 GLN 596−11.473 16.629 −9.777 0.00 0.00 0.439 0.00 0.00 ATOM 4268 HE22 GLN 596−11.478 15.686 −8.262 0.00 0.00 0.439 0.00 0.00 ATOM 4269 N LYS 597−10.459 15.461 −13.125 0.00 0.00 −0.650 9.00 −17.40 ATOM 4270 HN LYS 597−10.247 15.652 −12.135 0.00 0.00 0.439 0.00 0.00 ATOM 4271 CA LYS 597−10.194 16.462 −14.120 0.00 0.00 0.158 9.40 4.00 ATOM 4272 HA LYS 597−11.124 16.748 −14.611 0.00 0.00 0.053 0.00 0.00 ATOM 4273 C LYS 597−9.245 15.921 −15.141 0.00 0.00 0.396 9.82 4.00 ATOM 4274 O LYS 597−8.352 15.133 −14.834 0.00 0.00 −0.396 8.17 −17.40 ATOM 4275 CB LYS 597−9.586 17.760 −13.562 0.00 0.00 −0.106 12.77 4.00 ATOM 4276 HB1 LYS 597−8.502 17.710 −13.462 0.00 0.00 0.053 0.00 0.00 ATOM 4277 HB2 LYS 597−9.966 18.014 −12.573 0.00 0.00 0.053 0.00 0.00 ATOM 4278 CG LYS 597−9.870 18.976 −14.445 0.00 0.00 −0.106 12.77 4.00 ATOM 4279 HG1 LYS 597−9.798 18.757 −15.510 0.00 0.00 0.053 0.00 0.00 ATOM 4280 HG2 LYS 597−9.182 19.802 −14.268 0.00 0.00 0.053 0.00 0.00 ATOM 4281 CD LYS 597−11.274 19.556 −14.236 0.00 0.00 −0.106 12.77 4.00 ATOM 4282 HD1 LYS 597−11.567 20.079 −15.146 0.00 0.00 0.053 0.00 0.00 ATOM 4283 HD2 LYS 597−11.238 20.245 −13.392 0.00 0.00 0.053 0.00 0.00 ATOM 4284 CE LYS 597−12.350 18.509 −13.935 0.00 0.00 0.099 12.77 4.00 ATOM 4285 HE1 LYS 597−13.272 18.993 −13.612 0.00 0.00 0.053 0.00 0.00 ATOM 4286 HE2 LYS 597−12.016 17.837 −13.144 0.00 0.00 0.053 0.00 0.00 ATOM 4287 NZ LYS 597−12.640 17.705 −15.143 0.00 0.00 −0.045 13.25 −39.20 ATOM 4288 HZ1 LYS597 −13.365 17.006 −14.925 0.00 0.00 0.280 0.00 0.00 ATOM 4289 HZ2 LYS597 −12.975 18.323 −15.895 0.00 0.00 0.280 0.00 0.00 ATOM 4290 HZ3 LYS597 −11.782 17.225 −15.451 0.00 0.00 0.280 0.00 0.00 ATOM 4291 N ILE 598−9.434 16.338 −16.408 0.00 0.00 −0.650 9.00 −17.40 ATOM 4292 HN ILE 598−10.208 16.985 −16.617 0.00 0.00 0.439 0.00 0.00 ATOM 4293 CA ILE 598−8.579 15.899 −17.471 0.00 0.00 0.158 9.40 4.00 ATOM 4294 HA ILE 598−7.861 15.224 −17.005 0.00 0.00 0.053 0.00 0.00 ATOM 4295 C ILE 598−7.951 17.145 −18.016 0.00 0.00 0.396 9.82 4.00 ATOM 4296 O ILE 598−8.616 18.174 −18.109 0.00 0.00 −0.396 8.17 −17.40 ATOM 4297 CB ILE 598−9.350 15.253 −18.595 0.00 0.00 −0.053 9.40 4.00 ATOM 4298 HB ILE 598−8.627 14.876 −19.319 0.00 0.00 0.053 0.00 0.00 ATOM 4299 CG1 ILE 598−10.238 16.281 −19.316 0.00 0.00 −0.106 12.77 4.00 ATOM 4300 HG11 ILE598 −9.712 17.202 −19.567 0.00 0.00 0.053 0.00 0.00 ATOM 4301 HG12 ILE598 −11.102 16.590 −18.727 0.00 0.00 0.053 0.00 0.00 ATOM 4302 CG2 ILE598 −10.185 14.105 −17.991 0.00 0.00 −0.159 16.15 4.00 ATOM 4303 HG21ILE 598 −10.756 13.616 −18.780 0.00 0.00 0.053 0.00 0.00 ATOM 4304 HG22ILE 598 −9.520 13.380 −17.521 0.00 0.00 0.053 0.00 0.00 ATOM 4305 HG23ILE 598 −10.869 14.507 −17.244 0.00 0.00 0.053 0.00 0.00 ATOM 4306 CD1ILE 598 −10.808 15.763 −20.638 0.00 0.00 −0.159 16.15 4.00 ATOM 4307HD11 ILE 598 −11.425 16.536 −21.096 0.00 0.00 0.053 0.00 0.00 ATOM 4308HD12 ILE 598 −9.990 15.506 −21.311 0.00 0.00 0.053 0.00 0.00 ATOM 4309HD13 ILE 598 −11.416 14.878 −20.450 0.00 0.00 0.053 0.00 0.00 ATOM 4310N GLU 599 −6.650 17.110 −18.395 0.00 0.00 −0.650 9.00 −17.40 ATOM 4311HN GLU 599 −6.100 16.245 −18.297 0.00 0.00 0.439 0.00 0.00 ATOM 4312 CAGLU 599 −6.046 18.304 −18.939 0.00 0.00 0.158 9.40 4.00 ATOM 4313 HA GLU599 −6.675 19.184 −18.808 0.00 0.00 0.053 0.00 0.00 ATOM 4314 C GLU 599−5.775 18.188 −20.428 0.00 0.00 0.396 9.82 4.00 ATOM 4315 O GLU 599−4.644 17.982 −20.851 0.00 0.00 −0.396 8.17 −17.40 ATOM 4316 CB GLU 599−4.745 18.701 −18.199 0.00 0.00 −0.106 12.77 4.00 ATOM 4317 HB1 GLU 599−5.024 19.276 −17.316 0.00 0.00 0.053 0.00 0.00 ATOM 4318 HB2 GLU 599−4.141 19.301 −18.880 0.00 0.00 0.053 0.00 0.00 ATOM 4319 CG GLU 599−3.863 17.535 −17.720 0.00 0.00 −0.336 12.77 4.00 ATOM 4320 HG1 GLU 599−4.453 16.765 −17.222 0.00 0.00 0.053 0.00 0.00 ATOM 4321 HG2 GLU 599−3.104 17.871 −17.013 0.00 0.00 0.053 0.00 0.00 ATOM 4322 CD GLU 599−3.138 16.870 −18.880 0.00 0.00 0.297 9.82 4.00 ATOM 4323 OE1 GLU 599−2.363 17.575 −19.579 0.00 0.00 −0.534 8.17 −18.95 ATOM 4324 OE2 GLU 599−3.364 15.648 −19.094 0.00 0.00 −0.534 8.17 −18.95 ATOM 4325 N PRO 600−6.771 18.311 −21.270 0.00 0.00 −0.422 9.00 −17.40 ATOM 4326 CA PRO 600−6.485 18.232 −22.685 0.00 0.00 0.158 9.40 4.00 ATOM 4327 HA PRO 600−5.414 18.071 −22.809 0.00 0.00 0.053 0.00 0.00 ATOM 4328 CD PRO 600−8.024 17.645 −20.973 0.00 0.00 0.105 12.77 4.00 ATOM 4329 HD1 PRO 600−8.658 18.385 −20.484 0.00 0.00 0.053 0.00 0.00 ATOM 4330 HD2 PRO 600−7.780 16.810 −20.317 0.00 0.00 0.053 0.00 0.00 ATOM 4331 C PRO 600−6.903 19.524 −23.322 0.00 0.00 0.396 9.82 4.00 ATOM 4332 O PRO 600−7.183 20.480 −22.604 0.00 0.00 −0.396 8.17 −17.40 ATOM 4333 CB PRO 600−7.361 17.108 −23.219 0.00 0.00 −0.106 12.77 4.00 ATOM 4334 HB1 PRO 600−6.856 16.145 −23.142 0.00 0.00 0.053 0.00 0.00 ATOM 4335 HB2 PRO 600−7.611 17.268 −24.268 0.00 0.00 0.053 0.00 0.00 ATOM 4336 CG PRO 600−8.597 17.183 −22.316 0.00 0.00 −0.106 12.77 4.00 ATOM 4337 HG1 PRO 600−9.083 16.211 −22.236 0.00 0.00 0.053 0.00 0.00 ATOM 4338 HG2 PRO 600−9.327 17.890 −22.710 0.00 0.00 0.053 0.00 0.00 ATOM 4339 N TYR 601−6.944 19.556 −24.678 0.00 0.00 −0.650 9.00 −17.40 ATOM 4340 HN TYR 601−6.493 18.801 −25.215 0.00 0.00 0.439 0.00 0.00 ATOM 4341 CA TYR 601−7.604 20.623 −25.381 0.00 0.00 0.158 9.40 4.00 ATOM 4342 HA TYR 601−8.596 20.715 −24.939 0.00 0.00 0.053 0.00 0.00 ATOM 4343 C TYR 601−7.658 20.210 −26.824 0.00 0.00 0.396 9.82 4.00 ATOM 4344 O TYR 601−7.016 19.230 −27.201 0.00 0.00 −0.396 8.17 −17.40 ATOM 4345 CB TYR 601−6.967 22.015 −25.273 0.00 0.00 −0.106 12.77 4.00 ATOM 4346 HB1 TYR 601−6.222 22.175 −26.053 0.00 0.00 0.053 0.00 0.00 ATOM 4347 HB2 TYR 601−6.469 22.153 −24.313 0.00 0.00 0.053 0.00 0.00 ATOM 4348 CG TYR 601−8.156 22.900 −25.430 0.00 0.00 0.000 7.26 0.60 ATOM 4349 CD1 TYR 601−9.114 22.837 −24.447 0.00 0.00 −0.127 10.80 0.60 ATOM 4350 HD1 TYR 601−8.974 22.156 −23.607 0.00 0.00 0.127 0.00 0.00 ATOM 4351 CD2 TYR 601−8.336 23.768 −26.483 0.00 0.00 −0.127 10.80 0.60 ATOM 4352 HD2 TYR 601−7.583 23.835 −27.268 0.00 0.00 0.127 0.00 0.00 ATOM 4353 CE1 TYR 601−10.242 23.613 −24.502 0.00 0.00 −0.127 10.80 0.60 ATOM 4354 HE1 TYR 601−10.993 23.548 −23.714 0.00 0.00 0.127 0.00 0.00 ATOM 4355 CE2 TYR 601−9.467 24.552 −26.545 0.00 0.00 −0.127 10.80 0.60 ATOM 4356 HE2 TYR 601−9.608 25.238 −27.380 0.00 0.00 0.127 0.00 0.00 ATOM 4357 CZ TYR 601−10.419 24.472 −25.556 0.00 0.00 0.027 7.26 0.60 ATOM 4358 OH TYR 601−11.578 25.272 −25.616 0.00 0.00 −0.451 10.94 −17.40 ATOM 4359 HH TYR601 −11.310 26.266 −25.618 0.00 0.00 0.424 0.00 0.00 ATOM 4360 N MET 602−8.435 20.912 −27.676 0.00 0.00 −0.650 9.00 −17.40 ATOM 4361 HN MET 602−8.952 21.749 −27.370 0.00 0.00 0.439 0.00 0.00 ATOM 4362 CA MET 602−8.507 20.435 −29.032 0.00 0.00 0.158 9.40 4.00 ATOM 4363 HA MET 602−8.819 19.391 −28.994 0.00 0.00 0.053 0.00 0.00 ATOM 4364 C MET 602−7.143 20.578 −29.629 0.00 0.00 0.396 9.82 4.00 ATOM 4365 O MET 602−6.659 19.639 −30.256 0.00 0.00 −0.396 8.17 −17.40 ATOM 4366 CB MET 602−9.411 21.216 −30.014 0.00 0.00 −0.106 12.77 4.00 ATOM 4367 HB1 MET 602−9.632 20.557 −30.853 0.00 0.00 0.053 0.00 0.00 ATOM 4368 HB2 MET 602−8.859 22.098 −30.339 0.00 0.00 0.053 0.00 0.00 ATOM 4369 CG MET 602−10.747 21.709 −29.484 0.00 0.00 −0.041 12.77 4.00 ATOM 4370 HG1 MET 602−11.275 22.195 −30.304 0.00 0.00 0.053 0.00 0.00 ATOM 4371 HG2 MET 602−10.549 22.414 −28.676 0.00 0.00 0.053 0.00 0.00 ATOM 4372 SD MET 602−11.843 20.436 −28.824 0.00 0.00 −0.130 16.39 −6.40 ATOM 4373 CE MET 602−13.175 21.655 −28.637 0.00 0.00 −0.094 16.15 4.00 ATOM 4374 HE1 MET 602−14.059 21.168 −28.225 0.00 0.00 0.053 0.00 0.00 ATOM 4375 HE2 MET 602−12.850 22.448 −27.963 0.00 0.00 0.053 0.00 0.00 ATOM 4376 HE3 MET 602−13.417 22.082 −29.610 0.00 0.00 0.053 0.00 0.00 ATOM 4377 N PRO 603−6.478 21.707 −29.466 0.00 0.00 −0.422 9.00 −17.40 ATOM 4378 CA PRO 603−5.191 21.898 −30.092 0.00 0.00 0.158 9.40 4.00 ATOM 4379 HA PRO 603−5.195 21.466 −31.093 0.00 0.00 0.053 0.00 0.00 ATOM 4380 CD PRO 603−7.122 22.983 −29.204 0.00 0.00 0.105 12.77 4.00 ATOM 4381 HD1 PRO 603−7.563 22.875 −28.213 0.00 0.00 0.053 0.00 0.00 ATOM 4382 HD2 PRO 603−7.858 23.093 −30.001 0.00 0.00 0.053 0.00 0.00 ATOM 4383 C PRO 603−4.130 21.237 −29.286 0.00 0.00 0.396 9.82 4.00 ATOM 4384 O PRO 603−4.320 21.095 −28.078 0.00 0.00 −0.396 8.17 −17.40 ATOM 4385 CB PRO 603−4.991 23.405 −30.256 0.00 0.00 −0.106 12.77 4.00 ATOM 4386 HB1 PRO 603−5.198 23.717 −31.280 0.00 0.00 0.053 0.00 0.00 ATOM 4387 HB2 PRO 603−3.966 23.691 −30.019 0.00 0.00 0.053 0.00 0.00 ATOM 4388 CG PRO 603−5.993 24.011 −29.265 0.00 0.00 −0.106 12.77 4.00 ATOM 4389 HG1 PRO 603−6.275 24.960 −29.721 0.00 0.00 0.053 0.00 0.00 ATOM 4390 HG2 PRO 603−5.424 24.108 −28.340 0.00 0.00 0.053 0.00 0.00 ATOM 4391 N TYR 604−2.986 20.890 −29.924 0.00 0.00 −0.650 9.00 −17.40 ATOM 4392 HN TYR 604−2.865 21.233 −30.888 0.00 0.00 0.439 0.00 0.00 ATOM 4393 CA TYR 604−1.921 20.084 −29.377 0.00 0.00 0.158 9.40 4.00 ATOM 4394 HA TYR 604−1.341 19.619 −30.174 0.00 0.00 0.053 0.00 0.00 ATOM 4395 C TYR 604−2.480 18.982 −28.493 0.00 0.00 0.396 9.82 4.00 ATOM 4396 O TYR 604−3.676 18.691 −28.475 0.00 0.00 −0.396 8.17 −17.40 ATOM 4397 CB TYR 604−0.782 20.890 −28.690 0.00 0.00 −0.106 12.77 4.00 ATOM 4398 HB1 TYR 604−0.096 20.250 −28.135 0.00 0.00 0.053 0.00 0.00 ATOM 4399 HB2 TYR 604−1.162 21.622 −27.978 0.00 0.00 0.053 0.00 0.00 ATOM 4400 CG TYR 6040.062 21.660 −29.684 0.00 0.00 0.000 7.26 0.60 ATOM 4401 CD1 TYR 604−0.365 22.870 −30.184 0.00 0.00 −0.127 10.80 0.60 ATOM 4402 HD1 TYR 604−1.329 23.265 −29.865 0.00 0.00 0.127 0.00 0.00 ATOM 4403 CD2 TYR 6041.299 21.205 −30.101 0.00 0.00 −0.127 10.80 0.60 ATOM 4404 HD2 TYR 6041.676 20.258 −29.715 0.00 0.00 0.127 0.00 0.00 ATOM 4405 CE1 TYR 6040.395 23.595 −31.078 0.00 0.00 −0.127 10.80 0.60 ATOM 4406 HE1 TYR 6040.024 24.546 −31.460 0.00 0.00 0.127 0.00 0.00 ATOM 4407 CE2 TYR 6042.069 21.923 −30.996 0.00 0.00 −0.127 10.80 0.60 ATOM 4408 HE2 TYR 6043.037 21.536 −31.312 0.00 0.00 0.127 0.00 0.00 ATOM 4409 CZ TYR 6041.618 23.123 −31.488 0.00 0.00 0.027 7.26 0.60 ATOM 4410 OH TYR 6042.396 23.865 −32.403 0.00 0.00 −0.451 10.94 −17.40 ATOM 4411 HH TYR 6043.096 24.419 −31.889 0.00 0.00 0.424 0.00 0.00 ATOM 4412 N GLU 605−1.638 18.238 −27.760 0.00 0.00 −0.650 9.00 −17.40 ATOM 4413 HN GLU 605−0.636 18.449 −27.654 0.00 0.00 0.439 0.00 0.00 ATOM 4414 CA GLU 605−2.284 17.114 −27.138 0.00 0.00 0.158 9.40 4.00 ATOM 4415 HA GLU 605−3.359 17.271 −27.051 0.00 0.00 0.053 0.00 0.00 ATOM 4416 C GLU 605−1.752 16.871 −25.758 0.00 0.00 0.396 9.82 4.00 ATOM 4417 O GLU 605−2.509 16.847 −24.790 0.00 0.00 −0.396 8.17 −17.40 ATOM 4418 CB GLU 605−2.124 15.849 −28.007 0.00 0.00 −0.106 12.77 4.00 ATOM 4419 HB1 GLU 605−2.627 15.932 −28.970 0.00 0.00 0.053 0.00 0.00 ATOM 4420 HB2 GLU 605−2.531 14.956 −27.532 0.00 0.00 0.053 0.00 0.00 ATOM 4421 CG GLU 605−0.663 15.528 −28.323 0.00 0.00 −0.336 12.77 4.00 ATOM 4422 HG1 GLU 605−0.318 14.790 −27.599 0.00 0.00 0.053 0.00 0.00 ATOM 4423 HG2 GLU 605−0.092 16.453 −28.241 0.00 0.00 0.053 0.00 0.00 ATOM 4424 CD GLU 605−0.602 14.973 −29.738 0.00 0.00 0.297 9.82 4.00 ATOM 4425 OE1 GLU 605−1.684 14.693 −30.315 0.00 0.00 −0.534 8.17 −18.95 ATOM 4426 OE2 GLU 6050.536 14.845 −30.266 0.00 0.00 −0.534 8.17 −18.95 ATOM 4427 N PHE 606−0.428 16.686 −25.641 0.00 0.00 −0.650 9.00 −17.40 ATOM 4428 HN PHE 6060.138 16.807 −26.493 0.00 0.00 0.439 0.00 0.00 ATOM 4429 CA PHE 6060.274 16.335 −24.438 0.00 0.00 0.158 9.40 4.00 ATOM 4430 HA PHE 606−0.046 15.335 −24.147 0.00 0.00 0.053 0.00 0.00 ATOM 4431 C PHE 6060.061 17.206 −23.272 0.00 0.00 0.396 9.82 4.00 ATOM 4432 O PHE 606−0.442 16.739 −22.253 0.00 0.00 −0.396 8.17 −17.40 ATOM 4433 CB PHE 6061.770 16.317 −24.712 0.00 0.00 −0.106 12.77 4.00 ATOM 4434 HB1 PHE 6062.320 16.927 −23.996 0.00 0.00 0.053 0.00 0.00 ATOM 4435 HB2 PHE 6062.004 16.701 −25.705 0.00 0.00 0.053 0.00 0.00 ATOM 4436 CG PHE 6062.044 14.893 −24.574 0.00 0.00 0.000 7.26 0.60 ATOM 4437 CD1 PHE 6061.312 13.956 −25.265 0.00 0.00 −0.127 10.80 0.60 ATOM 4438 HD1 PHE 6060.522 14.265 −25.950 0.00 0.00 0.127 0.00 0.00 ATOM 4439 CD2 PHE 6063.051 14.547 −23.717 0.00 0.00 −0.127 10.80 0.60 ATOM 4440 HD2 PHE 6063.616 15.316 −23.189 0.00 0.00 0.127 0.00 0.00 ATOM 4441 CE1 PHE 6061.591 12.635 −25.079 0.00 0.00 −0.127 10.80 0.60 ATOM 4442 HE1 PHE 6061.033 11.859 −25.604 0.00 0.00 0.127 0.00 0.00 ATOM 4443 CE2 PHE 6063.338 13.234 −23.532 0.00 0.00 −0.127 10.80 0.60 ATOM 4444 HE2 PHE 6064.138 12.922 −22.861 0.00 0.00 0.127 0.00 0.00 ATOM 4445 CZ PHE 6062.596 12.321 −24.210 0.00 0.00 −0.127 10.80 0.60 ATOM 4446 HZ PHE 6062.818 11.266 −24.050 0.00 0.00 0.127 0.00 0.00 ATOM 4447 N THR 607 0.43018.484 −23.379 0.00 0.00 −0.650 9.00 −17.40 ATOM 4448 HN THR 607 0.82418.843 −24.260 0.00 0.00 0.439 0.00 0.00 ATOM 4449 CA THR 607 0.27019.343 −22.254 0.00 0.00 0.158 9.40 4.00 ATOM 4450 HA THR 607 −0.80319.507 −22.150 0.00 0.00 0.053 0.00 0.00 ATOM 4451 C THR 607 1.01120.589 −22.580 0.00 0.00 0.396 9.82 4.00 ATOM 4452 O THR 607 1.90220.589 −23.430 0.00 0.00 −0.396 8.17 −17.40 ATOM 4453 CB THR 607 0.80718.789 −20.964 0.00 0.00 0.060 9.40 4.00 ATOM 4454 HB THR 607 0.29917.851 −20.740 0.00 0.00 0.053 0.00 0.00 ATOM 4455 OG1 THR 607 0.52819.673 −19.892 0.00 0.00 −0.537 11.04 −17.40 ATOM 4456 HG1 THR 607 1.06620.543 −20.015 0.00 0.00 0.424 0.00 0.00 ATOM 4457 CG2 THR 607 2.31418.543 −21.112 0.00 0.00 −0.159 16.15 4.00 ATOM 4458 HG21 THR 607 2.71018.141 −20.180 0.00 0.00 0.053 0.00 0.00 ATOM 4459 HG22 THR 607 2.48917.830 −21.918 0.00 0.00 0.053 0.00 0.00 ATOM 4460 HG23 THR 607 2.81519.483 −21.344 0.00 0.00 0.053 0.00 0.00 ATOM 4461 N CYS 608 0.65021.691 −21.903 0.00 0.00 −0.650 9.00 −17.40 ATOM 4462 HN CYS 608 −0.03021.623 −21.132 0.00 0.00 0.439 0.00 0.00 ATOM 4463 CA CYS 608 1.21222.962 −22.254 0.00 0.00 0.158 9.40 4.00 ATOM 4464 HA CYS 608 1.03923.209 −23.302 0.00 0.00 0.053 0.00 0.00 ATOM 4465 C CYS 608 2.69622.998 −22.037 0.00 0.00 0.396 9.82 4.00 ATOM 4466 O CYS 608 3.45623.301 −22.954 0.00 0.00 −0.396 8.17 −17.40 ATOM 4467 CB CYS 608 0.57524.142 −21.483 0.00 0.00 −0.041 12.77 4.00 ATOM 4468 HB1 CYS 608 −0.50224.226 −21.630 0.00 0.00 0.053 0.00 0.00 ATOM 4469 HB2 CYS 608 0.97825.114 −21.767 0.00 0.00 0.053 0.00 0.00 ATOM 4470 SG CYS 608 0.80424.038 −19.682 0.00 0.00 −0.255 19.93 −6.40 ATOM 4471 HG CYS 608 0.78825.271 −19.157 0.00 0.00 0.190 0.00 0.00 ATOM 4472 N GLU 609 3.16422.659 −20.823 0.00 0.00 −0.650 9.00 −17.40 ATOM 4473 HN GLU 609 2.52022.352 −20.080 0.00 0.00 0.439 0.00 0.00 ATOM 4474 CA GLU 609 4.57722.733 −20.580 0.00 0.00 0.158 9.40 4.00 ATOM 4475 HA GLU 609 5.05722.226 −21.417 0.00 0.00 0.053 0.00 0.00 ATOM 4476 C GLU 609 4.81222.043 −19.289 0.00 0.00 0.396 9.82 4.00 ATOM 4477 O GLU 609 3.89821.385 −18.805 0.00 0.00 −0.396 8.17 −17.40 ATOM 4478 CB GLU 609 5.12024.181 −20.495 0.00 0.00 −0.106 12.77 4.00 ATOM 4479 HB1 GLU 609 4.95124.662 −21.458 0.00 0.00 0.053 0.00 0.00 ATOM 4480 HB2 GLU 609 6.18524.130 −20.269 0.00 0.00 0.053 0.00 0.00 ATOM 4481 CG GLU 609 4.46825.064 −19.423 0.00 0.00 −0.336 12.77 4.00 ATOM 4482 HG1 GLU 609 4.81824.738 −18.444 0.00 0.00 0.053 0.00 0.00 ATOM 4483 HG2 GLU 609 3.38624.955 −19.494 0.00 0.00 0.053 0.00 0.00 ATOM 4484 CD GLU 609 4.87426.519 −19.675 0.00 0.00 0.297 9.82 4.00 ATOM 4485 OE1 GLU 609 4.78326.972 −20.847 0.00 0.00 −0.534 8.17 −18.95 ATOM 4486 OE2 GLU 609 5.27827.201 −18.696 0.00 0.00 −0.534 8.17 −18.95 ATOM 4487 N GLY 610 6.03722.147 −18.722 0.00 0.00 −0.650 9.00 −17.40 ATOM 4488 HN GLY 610 6.76722.699 −19.195 0.00 0.00 0.439 0.00 0.00 ATOM 4489 CA GLY 610 6.34021.502 −17.471 0.00 0.00 0.105 9.40 4.00 ATOM 4490 HA1 GLY 610 6.38020.426 −17.637 0.00 0.00 0.053 0.00 0.00 ATOM 4491 HA2 GLY 610 5.55521.747 −16.756 0.00 0.00 0.053 0.00 0.00 ATOM 4492 C GLY 610 7.66022.003 −16.987 0.00 0.00 0.396 9.82 4.00 ATOM 4493 O GLY 610 8.65321.953 −17.704 0.00 0.00 −0.396 8.17 −17.40 ATOM 4494 N MET 611 7.64022.533 −15.746 0.00 0.00 −0.650 9.00 −17.40 ATOM 4495 HN MET 611 6.74922.420 −15.241 0.00 0.00 0.439 0.00 0.00 ATOM 4496 CA MET 611 8.67023.234 −15.013 0.00 0.00 0.158 9.40 4.00 ATOM 4497 HA MET 611 9.19723.842 −15.749 0.00 0.00 0.053 0.00 0.00 ATOM 4498 C MET 611 9.79022.546 −14.226 0.00 0.00 0.396 9.82 4.00 ATOM 4499 O MET 611 10.94722.920 −14.401 0.00 0.00 −0.396 8.17 −17.40 ATOM 4500 CB MET 611 8.01424.201 −14.009 0.00 0.00 −0.106 12.77 4.00 ATOM 4501 HB1 MET 611 7.72323.625 −13.131 0.00 0.00 0.053 0.00 0.00 ATOM 4502 HB2 MET 611 7.14324.644 −14.492 0.00 0.00 0.053 0.00 0.00 ATOM 4503 CG MET 611 8.89125.357 −13.517 0.00 0.00 −0.041 12.77 4.00 ATOM 4504 HG1 MET 611 9.89324.969 −13.334 0.00 0.00 0.053 0.00 0.00 ATOM 4505 HG2 MET 611 8.45425.747 −12.598 0.00 0.00 0.053 0.00 0.00 ATOM 4506 SD MET 611 9.04826.747 −14.680 0.00 0.00 −0.130 16.39 −6.40 ATOM 4507 CE MET 611 9.54727.960 −13.423 0.00 0.00 −0.094 16.15 4.00 ATOM 4508 HE1 MET 611 9.71028.928 −13.896 0.00 0.00 0.053 0.00 0.00 ATOM 4509 HE2 MET 611 8.76228.051 −12.673 0.00 0.00 0.053 0.00 0.00 ATOM 4510 HE3 MET 611 10.46927.630 −12.945 0.00 0.00 0.053 0.00 0.00 ATOM 4511 N LEU 612 9.53821.502 −13.395 0.00 0.00 −0.650 9.00 −17.40 ATOM 4512 HN LEU 612 8.72220.894 −13.555 0.00 0.00 0.439 0.00 0.00 ATOM 4513 CA LEU 612 10.43621.251 −12.274 0.00 0.00 0.158 9.40 4.00 ATOM 4514 HA LEU 612 10.24922.038 −11.543 0.00 0.00 0.053 0.00 0.00 ATOM 4515 C LEU 612 11.92321.233 −12.463 0.00 0.00 0.396 9.82 4.00 ATOM 4516 O LEU 612 12.55322.205 −12.060 0.00 0.00 −0.396 8.17 −17.40 ATOM 4517 CB LEU 612 10.10120.012 −11.422 0.00 0.00 −0.106 12.77 4.00 ATOM 4518 HB1 LEU 612 10.96719.613 −10.894 0.00 0.00 0.053 0.00 0.00 ATOM 4519 HB2 LEU 612 9.70619.185 −12.012 0.00 0.00 0.053 0.00 0.00 ATOM 4520 CG LEU 612 9.04720.295 −10.342 0.00 0.00 −0.053 9.40 4.00 ATOM 4521 HG LEU 612 8.68719.369 −9.894 0.00 0.00 0.053 0.00 0.00 ATOM 4522 CD1 LEU 612 9.62921.167 −9.217 0.00 0.00 −0.159 16.15 4.00 ATOM 4523 HD11 LEU 612 8.86121.352 −8.466 0.00 0.00 0.053 0.00 0.00 ATOM 4524 HD12 LEU 612 10.47120.651 −8.756 0.00 0.00 0.053 0.00 0.00 ATOM 4525 HD13 LEU 612 9.96822.117 −9.631 0.00 0.00 0.053 0.00 0.00 ATOM 4526 CD2 LEU 612 7.80420.934 −10.956 0.00 0.00 −0.159 16.15 4.00 ATOM 4527 HD21 LEU 612 7.07021.126 −10.174 0.00 0.00 0.053 0.00 0.00 ATOM 4528 HD22 LEU 612 8.07721.874 −11.436 0.00 0.00 0.053 0.00 0.00 ATOM 4529 HD23 LEU 612 7.37620.259 −11.697 0.00 0.00 0.053 0.00 0.00 ATOM 4530 N GLN 613 12.54320.229 −13.110 0.00 0.00 −0.650 9.00 −17.40 ATOM 4531 HN GLN 613 12.00819.532 −13.647 0.00 0.00 0.439 0.00 0.00 ATOM 4532 CA GLN 613 13.98920.161 −13.026 0.00 0.00 0.158 9.40 4.00 ATOM 4533 HA GLN 613 14.36919.293 −13.565 0.00 0.00 0.053 0.00 0.00 ATOM 4534 C GLN 613 14.43920.054 −11.593 0.00 0.00 0.396 9.82 4.00 ATOM 4535 O GLN 613 14.31120.963 −10.773 0.00 0.00 −0.396 8.17 −17.40 ATOM 4536 CB GLN 613 14.81921.322 −13.609 0.00 0.00 −0.106 12.77 4.00 ATOM 4537 HB1 GLN 613 15.76721.355 −13.073 0.00 0.00 0.053 0.00 0.00 ATOM 4538 HB2 GLN 613 14.25322.242 −13.463 0.00 0.00 0.053 0.00 0.00 ATOM 4539 CG GLN 613 15.15321.238 −15.097 0.00 0.00 −0.106 12.77 4.00 ATOM 4540 HG1 GLN 613 14.32821.748 −15.593 0.00 0.00 0.053 0.00 0.00 ATOM 4541 HG2 GLN 613 15.20220.170 −15.308 0.00 0.00 0.053 0.00 0.00 ATOM 4542 CD GLN 613 16.49421.956 −15.232 0.00 0.00 0.396 9.82 4.00 ATOM 4543 OE1 GLN 613 16.64423.036 −15.800 0.00 0.00 −0.396 8.17 −17.40 ATOM 4544 NE2 GLN 613 17.53721.315 −14.641 0.00 0.00 −0.879 13.25 −17.40 ATOM 4545 HE21 GLN 61317.386 20.411 −14.171 0.00 0.00 0.439 0.00 0.00 ATOM 4546 HE22 GLN 61318.478 21.733 −14.663 0.00 0.00 0.439 0.00 0.00 ATOM 4547 N ARG 61415.014 18.893 −11.262 0.00 0.00 −0.650 9.00 −17.40 ATOM 4548 HN ARG 61415.144 18.190 −12.004 0.00 0.00 0.439 0.00 0.00 ATOM 4549 CA ARG 61415.461 18.564 −9.940 0.00 0.00 0.158 9.40 4.00 ATOM 4550 HA ARG 61414.617 18.700 −9.263 0.00 0.00 0.053 0.00 0.00 ATOM 4551 C ARG 61416.605 19.381 −9.378 0.00 0.00 0.396 9.82 4.00 ATOM 4552 O ARG 61416.430 20.088 −8.384 0.00 0.00 −0.396 8.17 −17.40 ATOM 4553 CB ARG 61415.802 17.058 −9.902 0.00 0.00 −0.106 12.77 4.00 ATOM 4554 HB1 ARG 61414.867 16.498 −9.899 0.00 0.00 0.053 0.00 0.00 ATOM 4555 HB2 ARG 61416.373 16.862 −8.994 0.00 0.00 0.053 0.00 0.00 ATOM 4556 CG ARG 61416.641 16.549 −11.095 0.00 0.00 −0.106 12.77 4.00 ATOM 4557 HG1 ARG 61416.279 17.056 −11.989 0.00 0.00 0.053 0.00 0.00 ATOM 4558 HG2 ARG 61416.494 15.471 −11.161 0.00 0.00 0.053 0.00 0.00 ATOM 4559 CD ARG 61418.149 16.778 −11.050 0.00 0.00 0.374 12.77 4.00 ATOM 4560 HD1 ARG 61418.550 16.217 −10.205 0.00 0.00 0.053 0.00 0.00 ATOM 4561 HD2 ARG 61418.324 17.847 −10.925 0.00 0.00 0.053 0.00 0.00 ATOM 4562 NE ARG 61418.728 16.290 −12.336 0.00 0.00 −0.819 9.00 −24.67 ATOM 4563 HE ARG 61418.612 16.844 −13.196 0.00 0.00 0.407 0.00 0.00 ATOM 4564 CZ ARG 61419.411 15.109 −12.371 0.00 0.00 0.796 6.95 4.00 ATOM 4565 NH1 ARG 61419.667 14.437 −11.212 0.00 0.00 −0.746 9.00 −24.67 ATOM 4566 HH11 ARG614 20.182 13.546 −11.237 0.00 0.00 0.407 0.00 0.00 ATOM 4567 HH12 ARG614 19.345 14.821 −10.312 0.00 0.00 0.407 0.00 0.00 ATOM 4568 NH2 ARG614 19.856 14.606 −13.558 0.00 0.00 −0.746 9.00 −24.67 ATOM 4569 HH21ARG 614 20.371 13.714 −13.579 0.00 0.00 0.407 0.00 0.00 ATOM 4570 HH22ARG 614 19.677 15.118 −14.434 0.00 0.00 0.407 0.00 0.00 ATOM 4571 N ILE615 17.782 19.368 −10.037 0.00 0.00 −0.650 9.00 −17.40 ATOM 4572 HN ILE615 17.810 19.004 −11.000 0.00 0.00 0.439 0.00 0.00 ATOM 4573 CA ILE 61519.003 19.847 −9.436 0.00 0.00 0.158 9.40 4.00 ATOM 4574 HA ILE 61519.170 19.283 −8.518 0.00 0.00 0.053 0.00 0.00 ATOM 4575 C ILE 61519.019 21.294 −9.074 0.00 0.00 0.396 9.82 4.00 ATOM 4576 O ILE 61519.280 21.630 −7.920 0.00 0.00 −0.396 8.17 −17.40 ATOM 4577 CB ILE 61520.222 19.587 −10.290 0.00 0.00 −0.053 9.40 4.00 ATOM 4578 HB ILE 61519.960 19.749 −11.336 0.00 0.00 0.053 0.00 0.00 ATOM 4579 CG1 ILE 61520.636 18.104 −10.244 0.00 0.00 −0.106 12.77 4.00 ATOM 4580 HG11 ILE 61521.539 17.984 −10.843 0.00 0.00 0.053 0.00 0.00 ATOM 4581 HG12 ILE 61519.819 17.510 −10.654 0.00 0.00 0.053 0.00 0.00 ATOM 4582 CG2 ILE 61521.337 20.554 −9.869 0.00 0.00 −0.159 16.15 4.00 ATOM 4583 HG21 ILE 61522.223 20.376 −10.479 0.00 0.00 0.053 0.00 0.00 ATOM 4584 HG22 ILE 61521.000 21.581 −10.010 0.00 0.00 0.053 0.00 0.00 ATOM 4585 HG23 ILE 61521.581 20.393 −8.819 0.00 0.00 0.053 0.00 0.00 ATOM 4586 CD1 ILE 61520.938 17.565 −8.844 0.00 0.00 −0.159 16.15 4.00 ATOM 4587 HD11 ILE 61521.220 16.514 −8.912 0.00 0.00 0.053 0.00 0.00 ATOM 4588 HD12 ILE 61521.758 18.133 −8.404 0.00 0.00 0.053 0.00 0.00 ATOM 4589 HD13 ILE 61520.051 17.663 −8.217 0.00 0.00 0.053 0.00 0.00 ATOM 4590 N ASN 61618.740 22.201 −10.020 0.00 0.00 −0.650 9.00 −17.40 ATOM 4591 HN ASN 61618.401 21.934 −10.955 0.00 0.00 0.439 0.00 0.00 ATOM 4592 CA ASN 61618.945 23.566 −9.642 0.00 0.00 0.158 9.40 4.00 ATOM 4593 HA ASN 61619.859 23.717 −9.067 0.00 0.00 0.053 0.00 0.00 ATOM 4594 C ASN 61617.837 24.113 −8.792 0.00 0.00 0.396 9.82 4.00 ATOM 4595 O ASN 61618.071 24.552 −7.665 0.00 0.00 −0.396 8.17 −17.40 ATOM 4596 CB ASN 61619.149 24.500 −10.844 0.00 0.00 −0.106 12.77 4.00 ATOM 4597 HB1 ASN 61618.198 24.556 −11.374 0.00 0.00 0.053 0.00 0.00 ATOM 4598 HB2 ASN 61619.930 24.061 −11.465 0.00 0.00 0.053 0.00 0.00 ATOM 4599 CG ASN 61619.566 25.858 −10.294 0.00 0.00 0.396 9.82 4.00 ATOM 4600 OD1 ASN 61620.506 25.974 −9.508 0.00 0.00 −0.396 8.17 −17.40 ATOM 4601 ND2 ASN 61618.833 26.923 −10.715 0.00 0.00 −0.879 13.25 −17.40 ATOM 4602 HD21 ASN616 18.054 26.784 −11.374 0.00 0.00 0.439 0.00 0.00 ATOM 4603 HD22 ASN616 19.057 27.869 −10.375 0.00 0.00 0.439 0.00 0.00 ATOM 4604 N ALA 61716.594 24.096 −9.302 0.00 0.00 −0.650 9.00 −17.40 ATOM 4605 HN ALA 61716.415 23.615 −10.195 0.00 0.00 0.439 0.00 0.00 ATOM 4606 CA ALA 61715.512 24.744 −8.612 0.00 0.00 0.158 9.40 4.00 ATOM 4607 HA ALA 61715.742 25.774 −8.340 0.00 0.00 0.053 0.00 0.00 ATOM 4608 C ALA 61715.141 24.052 −7.333 0.00 0.00 0.351 9.82 4.00 ATOM 4609 HC ALA 61715.068 22.965 −7.308 0.00 0.00 0.046 0.00 0.00 ATOM 4610 O ALA 61714.919 24.702 −6.312 0.00 0.00 −0.396 8.17 −17.40 ATOM 4611 CB ALA 61714.245 24.857 −9.478 0.00 0.00 −0.159 16.15 4.00 ATOM 4612 HB1 ALA 61713.459 25.354 −8.909 0.00 0.00 0.053 0.00 0.00 ATOM 4613 HB2 ALA 61714.467 25.437 −10.374 0.00 0.00 0.053 0.00 0.00 ATOM 4614 HB3 ALA 61713.910 23.860 −9.765 0.00 0.00 0.053 0.00 0.00 HETATM 4615 MN HET 618−0.563 −1.991 −4.585 1.00 0.00 0.700 9.00 −17.40 END TER

[0582] TABLE 3 Core 2L Human Model REMARK ATOM 1 N LEU 1 −25.979 2.39625.240 1.00 0.00 −0.580 9.00 −17.40 ATOM 2 HN1 LEU 1 −26.359 2.62826.168 1.00 0.00 0.249 0.00 0.00 ATOM 3 HN2 LEU 1 −26.138 1.397 25.0441.00 0.00 0.249 0.00 0.00 ATOM 4 CA LEU 1 −26.657 3.216 24.209 1.00 0.000.030 9.40 4.00 ATOM 5 HA LEU 1 −27.638 2.793 23.991 1.00 0.00 0.0530.00 0.00 ATOM 6 C LEU 1 −25.839 3.230 22.962 1.00 0.00 0.396 9.82 4.00ATOM 7 O LEU 1 −25.371 2.190 22.502 1.00 0.00 −0.396 8.17 −17.40 ATOM 8CB LEU 1 −26.823 4.665 24.696 1.00 0.00 −0.106 12.77 4.00 ATOM 9 HB1 LEU1 −27.281 5.326 23.960 1.00 0.00 0.053 0.00 0.00 ATOM 10 HB2 LEU 1−25.883 5.150 24.960 1.00 0.00 0.053 0.00 0.00 ATOM 11 CG LEU 1 −27.7054.801 25.953 1.00 0.00 −0.053 9.40 4.00 ATOM 12 HG LEU 1 −27.275 4.26426.798 1.00 0.00 0.053 0.00 0.00 ATOM 13 CD1 LEU 1 −27.862 6.272 26.3701.00 0.00 −0.159 16.15 4.00 ATOM 14 HD1 LEU 1 −28.489 6.333 27.259 1.000.00 0.053 0.00 0.00 ATOM 15 HD1 LEU 1 −26.881 6.695 26.588 1.00 0.000.053 0.00 0.00 ATOM 16 HD1 LEU 1 −28.326 6.832 25.558 1.00 0.00 0.0530.00 0.00 ATOM 17 CD2 LEU 1 −29.053 4.084 25.779 1.00 0.00 −0.159 16.154.00 ATOM 18 HD2 LEU 1 −29.647 4.201 26.685 1.00 0.00 0.053 0.00 0.00ATOM 19 HD2 LEU 1 −29.589 4.517 24.934 1.00 0.00 0.053 0.00 0.00 ATOM 20HD2 LEU 1 −28.880 3.023 25.593 1.00 0.00 0.053 0.00 0.00 ATOM 21 N ALA 2−25.654 4.424 22.370 1.00 0.00 −0.650 9.00 −17.40 ATOM 22 HN ALA 2−26.079 5.272 22.770 1.00 0.00 0.440 0.00 0.00 ATOM 23 CA ALA 2 −24.8624.507 21.180 1.00 0.00 0.158 9.40 4.00 ATOM 24 HA ALA 2 −25.128 3.64320.570 1.00 0.00 0.053 0.00 0.00 ATOM 25 C ALA 2 −23.437 4.472 21.6171.00 0.00 0.396 9.82 4.00 ATOM 26 O ALA 2 −23.143 4.208 22.782 1.00 0.00−0.396 8.17 −17.40 ATOM 27 CB ALA 2 −25.077 5.805 20.385 1.00 0.00−0.159 16.15 4.00 ATOM 28 HB1 ALA 2 −24.444 5.797 19.497 1.00 0.00 0.0530.00 0.00 ATOM 29 HB2 ALA 2 −26.122 5.879 20.084 1.00 0.00 0.053 0.000.00 ATOM 30 HB3 ALA 2 −24.817 6.660 21.008 1.00 0.00 0.053 0.00 0.00ATOM 31 N GLY 3 −22.500 4.725 20.687 1.00 0.00 −0.650 9.00 −17.40 ATOM32 HN GLY 3 −22.763 4.924 19.711 1.00 0.00 0.440 0.00 0.00 ATOM 33 CAGLY 3 −21.128 4.710 21.087 1.00 0.00 0.105 9.40 4.00 ATOM 34 HA1 GLY 3−21.000 3.907 21.813 1.00 0.00 0.053 0.00 0.00 ATOM 35 HA2 GLY 3 −20.8985.678 21.530 1.00 0.00 0.053 0.00 0.00 ATOM 36 C GLY 3 −20.301 4.46919.873 1.00 0.00 0.396 9.82 4.00 ATOM 37 O GLY 3 −19.427 3.604 19.8641.00 0.00 −0.396 8.17 −17.40 ATOM 38 N GLU 4 −20.564 5.240 18.804 1.000.00 −0.650 9.00 −17.40 ATOM 39 HN GLU 4 −21.320 5.938 18.844 1.00 0.000.440 0.00 0.00 ATOM 40 CA GLU 4 −19.793 5.089 17.612 1.00 0.00 0.1589.40 4.00 ATOM 41 HA GLU 4 −19.336 4.102 17.686 1.00 0.00 0.053 0.000.00 ATOM 42 C GLU 4 −18.797 6.204 17.640 1.00 0.00 0.396 9.82 4.00 ATOM43 O GLU 4 −19.154 7.373 17.496 1.00 0.00 −0.396 8.17 −17.40 ATOM 44 CBGLU 4 −20.660 5.211 16.342 1.00 0.00 −0.106 12.77 4.00 ATOM 45 HB1 GLU 4−20.824 6.270 16.144 1.00 0.00 0.053 0.00 0.00 ATOM 46 HB2 GLU 4 −21.6054.700 16.526 1.00 0.00 0.053 0.00 0.00 ATOM 47 CG GLU 4 −20.048 4.59915.080 1.00 0.00 −0.106 12.77 4.00 ATOM 48 HG1 GLU 4 −20.851 4.29914.407 1.00 0.00 0.053 0.00 0.00 ATOM 49 HG2 GLU 4 −19.453 3.729 15.3611.00 0.00 0.053 0.00 0.00 ATOM 50 CD GLU 4 −19.166 5.637 14.408 1.000.00 0.399 9.82 4.00 ATOM 51 OE1 GLU 4 −19.066 6.771 14.945 1.00 0.00−0.396 8.17 −18.95 ATOM 52 OE2 GLU 4 −18.582 5.308 13.341 1.00 0.00−0.427 8.17 −18.95 ATOM 54 N ASN 5 −17.511 5.867 17.864 1.00 0.00 −0.6509.00 −17.40 ATOM 55 HN ASN 5 −17.250 4.879 17.993 1.00 0.00 0.440 0.000.00 ATOM 56 CA ASN 5 −16.507 6.890 17.921 1.00 0.00 0.158 9.40 4.00ATOM 57 HA ASN 5 −17.009 7.854 17.998 1.00 0.00 0.053 0.00 0.00 ATOM 58C ASN 5 −15.695 6.814 16.670 1.00 0.00 0.396 9.82 4.00 ATOM 59 O ASN 5−15.019 5.826 16.385 1.00 0.00 −0.396 8.17 −17.40 ATOM 60 CB ASN 5−15.567 6.767 19.131 1.00 0.00 −0.106 12.77 4.00 ATOM 61 HB1 ASN 5−16.160 6.879 20.038 1.00 0.00 0.053 0.00 0.00 ATOM 62 HB2 ASN 5 −14.8167.554 19.063 1.00 0.00 0.053 0.00 0.00 ATOM 63 CG ASN 5 −14.910 5.39819.088 1.00 0.00 0.396 9.82 4.00 ATOM 64 OD1 ASN 5 −13.819 5.223 18.5471.00 0.00 −0.396 8.17 −17.40 ATOM 65 ND2 ASN 5 −15.599 4.392 19.692 1.000.00 −0.879 13.25 −17.40 ATOM 66 HD2 ASN 5 −16.509 4.584 20.132 1.000.00 0.440 0.00 0.00 ATOM 67 HD2 ASN 5 −15.209 3.438 19.708 1.00 0.000.440 0.00 0.00 ATOM 68 N PRO 6 −15.800 7.865 15.904 1.00 0.00 −0.4229.00 −17.40 ATOM 69 CA PRO 6 −15.083 7.940 14.663 1.00 0.00 0.158 9.404.00 ATOM 70 HA PRO 6 −15.042 6.964 14.178 1.00 0.00 0.053 0.00 0.00ATOM 71 CD PRO 6 −17.036 8.628 15.863 1.00 0.00 0.105 12.77 4.00 ATOM 72HD1 PRO 6 −17.098 9.100 16.843 1.00 0.00 0.053 0.00 0.00 ATOM 73 HD2 PRO6 −17.811 7.883 15.681 1.00 0.00 0.053 0.00 0.00 ATOM 74 C PRO 6 −13.6858.403 14.886 1.00 0.00 0.396 9.82 4.00 ATOM 75 O PRO 6 −13.437 9.13415.843 1.00 0.00 −0.396 8.17 −17.40 ATOM 76 CB PRO 6 −15.892 8.87013.753 1.00 0.00 −0.106 12.77 4.00 ATOM 77 HB1 PRO 6 −16.401 8.20113.059 1.00 0.00 0.053 0.00 0.00 ATOM 78 HB2 PRO 6 −15.146 9.510 13.2801.00 0.00 0.053 0.00 0.00 ATOM 79 CG PRO 6 −16.840 9.618 14.706 1.000.00 −0.106 12.77 4.00 ATOM 80 HG1 PRO 6 −17.782 9.855 14.213 1.00 0.000.053 0.00 0.00 ATOM 81 HG2 PRO 6 −16.395 10.553 15.045 1.00 0.00 0.0530.00 0.00 ATOM 82 N SER 7 −12.751 7.982 14.016 1.00 0.00 −0.650 9.00−17.40 ATOM 83 HN SER 7 −12.993 7.317 13.267 1.00 0.00 0.440 0.00 0.00ATOM 84 CA SER 7 −11.415 8.472 14.148 1.00 0.00 0.158 9.40 4.00 ATOM 85HA SER 7 −11.354 8.927 15.136 1.00 0.00 0.053 0.00 0.00 ATOM 86 C SER 7−11.226 9.458 13.055 1.00 0.00 0.396 9.82 4.00 ATOM 87 O SER 7 −11.4679.155 11.888 1.00 0.00 −0.396 8.17 −17.40 ATOM 88 CB SER 7 −10.319 7.41113.969 1.00 0.00 0.007 12.77 4.00 ATOM 89 HB1 SER 7 −10.384 6.969 12.9741.00 0.00 0.053 0.00 0.00 ATOM 90 HB2 SER 7 −10.435 6.622 14.712 1.000.00 0.053 0.00 0.00 ATOM 91 OG SER 7 −9.036 8.003 14.125 1.00 0.00−0.537 11.04 −17.40 ATOM 92 HG SER 7 −8.321 7.389 13.707 1.00 0.00 0.4240.00 0.00 ATOM 93 N SER 8 −10.804 10.685 13.409 1.00 0.00 −0.650 9.00−17.40 ATOM 94 HN SER 8 −10.641 10.929 14.396 1.00 0.00 0.440 0.00 0.00ATOM 95 CA SER 8 −10.589 11.636 12.366 1.00 0.00 0.158 9.40 4.00 ATOM 96HA SER 8 −11.084 11.271 11.466 1.00 0.00 0.053 0.00 0.00 ATOM 97 C SER 8−9.123 11.760 12.146 1.00 0.00 0.396 9.82 4.00 ATOM 98 O SER 8 −8.35112.030 13.066 1.00 0.00 −0.396 8.17 −17.40 ATOM 99 CB SER 8 −11.07813.052 12.647 1.00 0.00 0.007 12.77 4.00 ATOM 100 HB1 SER 8 −10.62413.405 13.572 1.00 0.00 0.053 0.00 0.00 ATOM 101 HB2 SER 8 −12.16313.038 12.745 1.00 0.00 0.053 0.00 0.00 ATOM 102 OG SER 8 −10.699 13.89111.570 1.00 0.00 −0.537 11.04 −17.40 ATOM 103 HG SER 8 −10.032 14.60011.905 1.00 0.00 0.424 0.00 0.00 ATOM 104 N ASP 9 −8.702 11.568 10.8881.00 0.00 −0.650 9.00 −17.40 ATOM 105 HN ASP 9 −9.377 11.342 10.143 1.000.00 0.440 0.00 0.00 ATOM 106 CA ASP 9 −7.310 11.679 10.587 1.00 0.000.158 9.40 4.00 ATOM 107 HA ASP 9 −6.781 11.731 11.538 1.00 0.00 0.0530.00 0.00 ATOM 108 C ASP 9 −7.135 12.926 9.785 1.00 0.00 0.396 9.82 4.00ATOM 109 O ASP 9 −7.899 13.188 8.858 1.00 0.00 −0.396 8.17 −17.40 ATOM110 CB ASP 9 −6.774 10.512 9.735 1.00 0.00 −0.336 12.77 4.00 ATOM 111HB1 ASP 9 −7.171 10.621 8.726 1.00 0.00 0.053 0.00 0.00 ATOM 112 HB2 ASP9 −7.113 9.580 10.188 1.00 0.00 0.053 0.00 0.00 ATOM 113 CG ASP 9 −5.25410.592 9.732 1.00 0.00 0.297 9.82 4.00 ATOM 114 OD1 ASP 9 −4.690 11.15010.710 1.00 0.00 −0.534 8.17 −18.95 ATOM 115 OD2 ASP 9 −4.634 10.1028.751 1.00 0.00 −0.534 8.17 −18.95 ATOM 116 N ILE 10 −6.124 13.74510.132 1.00 0.00 −0.650 9.00 −17.40 ATOM 117 HN ILE 10 −5.513 13.51310.928 1.00 0.00 0.440 0.00 0.00 ATOM 118 CA ILE 10 −5.910 14.944 9.3771.00 0.00 0.158 9.40 4.00 ATOM 119 HA ILE 10 −6.821 15.142 8.812 1.000.00 0.053 0.00 0.00 ATOM 120 C ILE 10 −4.748 14.701 8.469 1.00 0.000.396 9.82 4.00 ATOM 121 O ILE 10 −3.702 14.212 8.898 1.00 0.00 −0.3968.17 −17.40 ATOM 122 CB ILE 10 −5.627 16.146 10.225 1.00 0.00 −0.0539.40 4.00 ATOM 123 HB ILE 10 −4.826 15.887 10.918 1.00 0.00 0.053 0.000.00 ATOM 124 CG1 ILE 10 −6.860 16.478 11.081 1.00 0.00 −0.106 12.774.00 ATOM 125 HG1 ILE 10 −7.723 16.560 10.421 1.00 0.00 0.053 0.00 0.00ATOM 126 HG1 ILE 10 −6.678 17.422 11.593 1.00 0.00 0.053 0.00 0.00 ATOM127 CG2 ILE 10 −5.199 17.293 9.295 1.00 0.00 −0.159 16.15 4.00 ATOM 128HG2 ILE 10 −4.986 18.182 9.888 1.00 0.00 0.053 0.00 0.00 ATOM 129 HG2ILE 10 −4.304 17.001 8.745 1.00 0.00 0.053 0.00 0.00 ATOM 130 HG2 ILE 10−6.002 17.509 8.591 1.00 0.00 0.053 0.00 0.00 ATOM 131 CD1 ILE 10 −7.18215.427 12.142 1.00 0.00 −0.159 16.15 4.00 ATOM 132 HD1 ILE 10 −8.06415.734 12.703 1.00 0.00 0.053 0.00 0.00 ATOM 133 HD1 ILE 10 −7.37514.469 11.658 1.00 0.00 0.053 0.00 0.00 ATOM 134 HD1 ILE 10 −6.33615.326 12.822 1.00 0.00 0.053 0.00 0.00 ATOM 135 N ASN 11 −4.919 15.0157.167 1.00 0.00 −0.650 9.00 −17.40 ATOM 136 HN ASN 11 −5.804 15.4406.857 1.00 0.00 0.440 0.00 0.00 ATOM 137 CA ASN 11 −3.879 14.762 6.2081.00 0.00 0.158 9.40 4.00 ATOM 138 HA ASN 11 −2.944 14.632 6.754 1.000.00 0.053 0.00 0.00 ATOM 139 C ASN 11 −3.805 15.942 5.288 1.00 0.000.396 9.82 4.00 ATOM 140 O ASN 11 −4.642 16.843 5.348 1.00 0.00 −0.3968.17 −17.40 ATOM 141 CB ASN 11 −4.189 13.579 5.269 1.00 0.00 −0.10612.77 4.00 ATOM 142 HB1 ASN 11 −3.371 13.416 4.566 1.00 0.00 0.053 0.000.00 ATOM 143 HB2 ASN 11 −5.095 13.766 4.694 1.00 0.00 0.053 0.00 0.00ATOM 144 CG ASN 11 −4.391 12.296 6.062 1.00 0.00 0.396 9.82 4.00 ATOM145 OD1 ASN 11 −4.277 12.273 7.286 1.00 0.00 −0.396 8.17 −17.40 ATOM 146ND2 ASN 11 −4.704 11.186 5.342 1.00 0.00 −0.879 13.25 −17.40 ATOM 147HD2 ASN 11 −4.790 11.244 4.317 1.00 0.00 0.440 0.00 0.00 ATOM 148 HD2ASN 11 −4.854 10.286 5.821 1.00 0.00 0.440 0.00 0.00 ATOM 149 N CYS 12−2.768 15.981 4.420 1.00 0.00 −0.650 9.00 −17.40 ATOM 150 HN CYS 12−2.010 15.285 4.478 1.00 0.00 0.440 0.00 0.00 ATOM 151 CA CYS 12 −2.74017.006 3.417 1.00 0.00 0.158 9.40 4.00 ATOM 152 HA CYS 12 −3.714 17.0232.929 1.00 0.00 0.053 0.00 0.00 ATOM 153 C CYS 12 −1.656 16.664 2.4411.00 0.00 0.396 9.82 4.00 ATOM 154 O CYS 12 −1.627 15.575 1.871 1.000.00 −0.396 8.17 −17.40 ATOM 155 CB CYS 12 −2.417 18.421 3.912 1.00 0.00−0.041 12.77 4.00 ATOM 156 HB1 CYS 12 −1.342 18.605 3.902 1.00 0.000.053 0.00 0.00 ATOM 157 HB2 CYS 12 −2.770 18.571 4.931 1.00 0.00 0.0530.00 0.00 ATOM 158 SG CYS 12 −3.206 19.683 2.859 1.00 0.00 −0.065 19.93−6.40 ATOM 159 N THR 13 −0.745 17.632 2.223 1.00 0.00 −0.650 9.00 −17.40ATOM 160 HN THR 13 −0.843 18.500 2.767 1.00 0.00 0.440 0.00 0.00 ATOM161 CA THR 13 0.349 17.560 1.300 1.00 0.00 0.158 9.40 4.00 ATOM 162 HATHR 13 −0.031 17.212 0.339 1.00 0.00 0.053 0.00 0.00 ATOM 163 C THR 131.354 16.608 1.834 1.00 0.00 0.396 9.82 4.00 ATOM 164 O THR 13 2.08715.978 1.075 1.00 0.00 −0.396 8.17 −17.40 ATOM 165 CB THR 13 1.03218.883 1.112 1.00 0.00 0.060 9.40 4.00 ATOM 166 HB THR 13 0.282 19.6290.847 1.00 0.00 0.053 0.00 0.00 ATOM 167 OG1 THR 13 1.982 18.803 0.0601.00 0.00 −0.537 11.04 −17.40 ATOM 168 HG1 THR 13 2.157 19.745 −0.3171.00 0.00 0.424 0.00 0.00 ATOM 169 CG2 THR 13 1.726 19.271 2.427 1.000.00 −0.159 16.15 4.00 ATOM 170 HG2 THR 13 2.226 20.231 2.304 1.00 0.000.053 0.00 0.00 ATOM 171 HG2 THR 13 0.983 19.347 3.221 1.00 0.00 0.0530.00 0.00 ATOM 172 HG2 THR 13 2.460 18.509 2.689 1.00 0.00 0.053 0.000.00 ATOM 173 N LYS 14 1.392 16.511 3.176 1.00 0.00 −0.650 9.00 −17.40ATOM 174 HN LYS 14 0.691 17.050 3.704 1.00 0.00 0.440 0.00 0.00 ATOM 175CA LYS 14 2.317 15.727 3.936 1.00 0.00 0.158 9.40 4.00 ATOM 176 HA LYS14 3.270 16.250 4.006 1.00 0.00 0.053 0.00 0.00 ATOM 177 C LYS 14 2.52714.411 3.268 1.00 0.00 0.396 9.82 4.00 ATOM 178 O LYS 14 1.760 13.4683.452 1.00 0.00 −0.396 8.17 −17.40 ATOM 179 CB LYS 14 1.790 15.476 5.3571.00 0.00 −0.106 12.77 4.00 ATOM 180 HB1 LYS 14 2.484 14.884 5.954 1.000.00 0.053 0.00 0.00 ATOM 181 HB2 LYS 14 0.842 14.937 5.354 1.00 0.000.053 0.00 0.00 ATOM 182 CG LYS 14 1.553 16.778 6.122 1.00 0.00 −0.10612.77 4.00 ATOM 183 HG1 LYS 14 0.622 16.787 6.690 1.00 0.00 0.053 0.000.00 ATOM 184 HG2 LYS 14 1.501 17.658 5.480 1.00 0.00 0.053 0.00 0.00ATOM 185 CD LYS 14 2.644 17.095 7.143 1.00 0.00 −0.106 12.77 4.00 ATOM186 HD1 LYS 14 3.223 16.220 7.438 1.00 0.00 0.053 0.00 0.00 ATOM 187 HD2LYS 14 2.255 17.513 8.071 1.00 0.00 0.053 0.00 0.00 ATOM 188 CE LYS 143.668 18.111 6.635 1.00 0.00 0.099 12.77 4.00 ATOM 189 HE1 LYS 14 3.16018.923 6.115 1.00 0.00 0.053 0.00 0.00 ATOM 190 HE2 LYS 14 4.361 17.6285.946 1.00 0.00 0.053 0.00 0.00 ATOM 191 NZ LYS 14 4.431 18.670 7.7711.00 0.00 −0.045 13.25 −39.20 ATOM 192 HZ1 LYS 14 5.118 19.352 7.4201.00 0.00 0.280 0.00 0.00 ATOM 193 HZ2 LYS 14 3.784 19.137 8.422 1.000.00 0.280 0.00 0.00 ATOM 194 HZ3 LYS 14 4.922 17.909 8.262 1.00 0.000.280 0.00 0.00 ATOM 195 N VAL 15 3.595 14.337 2.452 1.00 0.00 −0.6509.00 −17.40 ATOM 196 HN VAL 15 4.184 15.170 2.315 1.00 0.00 0.440 0.000.00 ATOM 197 CA VAL 15 3.927 13.126 1.771 1.00 0.00 0.158 9.40 4.00ATOM 198 HA VAL 15 3.091 12.448 1.948 1.00 0.00 0.053 0.00 0.00 ATOM 199C VAL 15 5.198 12.653 2.385 1.00 0.00 0.396 9.82 4.00 ATOM 200 O VAL 156.097 13.444 2.663 1.00 0.00 −0.396 8.17 −17.40 ATOM 201 CB VAL 15 4.19613.312 0.305 1.00 0.00 −0.053 9.40 4.00 ATOM 202 HB VAL 15 4.506 12.357−0.119 1.00 0.00 0.053 0.00 0.00 ATOM 203 CG1 VAL 15 2.907 13.800 −0.3781.00 0.00 −0.159 16.15 4.00 ATOM 204 HG1 VAL 15 3.089 13.938 −1.443 1.000.00 0.053 0.00 0.00 ATOM 205 HG1 VAL 15 2.118 13.060 −0.238 1.00 0.000.053 0.00 0.00 ATOM 206 HG1 VAL 15 2.597 14.747 0.063 1.00 0.00 0.0530.00 0.00 ATOM 207 CG2 VAL 15 5.385 14.275 0.145 1.00 0.00 −0.159 16.154.00 ATOM 208 HG2 VAL 15 5.594 14.421 −0.914 1.00 0.00 0.053 0.00 0.00ATOM 209 HG2 VAL 15 5.140 15.233 0.602 1.00 0.00 0.053 0.00 0.00 ATOM210 HG2 VAL 15 6.263 13.853 0.633 1.00 0.00 0.053 0.00 0.00 ATOM 211 NLEU 16 5.295 11.337 2.640 1.00 0.00 −0.650 9.00 −17.40 ATOM 212 HN LEU16 4.511 10.702 2.428 1.00 0.00 0.440 0.00 0.00 ATOM 213 CA LEU 16 6.50410.835 3.209 1.00 0.00 0.158 9.40 4.00 ATOM 214 HA LEU 16 6.661 11.4474.096 1.00 0.00 0.053 0.00 0.00 ATOM 215 C LEU 16 7.528 11.036 2.1451.00 0.00 0.396 9.82 4.00 ATOM 216 O LEU 16 7.248 10.819 0.967 1.00 0.00−0.396 8.17 −17.40 ATOM 217 CB LEU 16 6.391 9.342 3.589 1.00 0.00 −0.10612.77 4.00 ATOM 218 HB1 LEU 16 6.283 8.773 2.665 1.00 0.00 0.053 0.000.00 ATOM 219 HB2 LEU 16 5.514 9.228 4.226 1.00 0.00 0.053 0.00 0.00ATOM 220 CG LEU 16 7.581 8.723 4.356 1.00 0.00 −0.053 9.40 4.00 ATOM 221HG LEU 16 7.741 9.248 5.297 1.00 0.00 0.053 0.00 0.00 ATOM 222 CD1 LEU16 7.309 7.242 4.664 1.00 0.00 −0.159 16.15 4.00 ATOM 223 HD1 LEU 168.156 6.821 5.204 1.00 0.00 0.053 0.00 0.00 ATOM 224 HD1 LEU 16 6.4107.156 5.275 1.00 0.00 0.053 0.00 0.00 ATOM 225 HD1 LEU 16 7.166 6.6963.731 1.00 0.00 0.053 0.00 0.00 ATOM 226 CD2 LEU 16 8.922 8.904 3.6261.00 0.00 −0.159 16.15 4.00 ATOM 227 HD2 LEU 16 9.720 8.449 4.212 1.000.00 0.053 0.00 0.00 ATOM 228 HD2 LEU 16 8.871 8.424 2.648 1.00 0.000.053 0.00 0.00 ATOM 229 HD2 LEU 16 9.126 9.967 3.498 1.00 0.00 0.0530.00 0.00 ATOM 230 N GLN 17 8.735 11.492 2.528 1.00 0.00 −0.650 9.00−17.40 ATOM 231 HN GLN 17 8.930 11.656 3.525 1.00 0.00 0.440 0.00 0.00ATOM 232 CA GLN 17 9.747 11.748 1.549 1.00 0.00 0.158 9.40 4.00 ATOM 233HA GLN 17 9.389 12.551 0.904 1.00 0.00 0.053 0.00 0.00 ATOM 234 C GLN 179.958 10.492 0.776 1.00 0.00 0.396 9.82 4.00 ATOM 235 O GLN 17 10.3479.461 1.323 1.00 0.00 −0.396 8.17 −17.40 ATOM 236 CB GLN 17 11.09512.186 2.148 1.00 0.00 −0.106 12.77 4.00 ATOM 237 HB1 GLN 17 11.53311.448 2.820 1.00 0.00 0.053 0.00 0.00 ATOM 238 HB2 GLN 17 11.034 13.1032.733 1.00 0.00 0.053 0.00 0.00 ATOM 239 CG GLN 17 12.173 12.456 1.0961.00 0.00 −0.106 12.77 4.00 ATOM 240 HG1 GLN 17 11.813 13.254 0.447 1.000.00 0.053 0.00 0.00 ATOM 241 HG2 GLN 17 12.329 11.535 0.533 1.00 0.000.053 0.00 0.00 ATOM 242 CD GLN 17 13.442 12.873 1.825 1.00 0.00 0.3969.82 4.00 ATOM 243 OE1 GLN 17 14.493 13.066 1.215 1.00 0.00 −0.396 8.17−17.40 ATOM 244 NE2 GLN 17 13.344 13.021 3.173 1.00 0.00 −0.879 13.25−17.40 ATOM 245 HE2 GLN 17 12.445 12.849 3.645 1.00 0.00 0.440 0.00 0.00ATOM 246 HE2 GLN 17 14.168 13.304 3.721 1.00 0.00 0.440 0.00 0.00 ATOM247 N GLY 18 9.676 10.561 −0.538 1.00 0.00 −0.650 9.00 −17.40 ATOM 248HN GLY 18 9.360 11.454 −0.942 1.00 0.00 0.440 0.00 0.00 ATOM 249 CA GLY18 9.808 9.415 −1.381 1.00 0.00 0.105 9.40 4.00 ATOM 250 HA1 GLY 189.994 8.567 −0.721 1.00 0.00 0.053 0.00 0.00 ATOM 251 HA2 GLY 18 10.6489.616 −2.044 1.00 0.00 0.053 0.00 0.00 ATOM 252 C GLY 18 8.520 9.286−2.120 1.00 0.00 0.396 9.82 4.00 ATOM 253 O GLY 18 7.603 10.084 −1.9371.00 0.00 −0.396 8.17 −17.40 ATOM 254 N ASP 19 8.421 8.260 −2.983 1.000.00 −0.650 9.00 −17.40 ATOM 255 HN ASP 19 9.213 7.613 −3.103 1.00 0.000.440 0.00 0.00 ATOM 256 CA ASP 19 7.220 8.062 −3.735 1.00 0.00 0.1589.40 4.00 ATOM 257 HA ASP 19 7.030 8.982 −4.286 1.00 0.00 0.053 0.000.00 ATOM 258 C ASP 19 6.133 7.771 −2.759 1.00 0.00 0.396 9.82 4.00 ATOM259 O ASP 19 5.016 8.272 −2.886 1.00 0.00 −0.396 8.17 −17.40 ATOM 260 CBASP 19 7.308 6.867 −4.700 1.00 0.00 −0.336 12.77 4.00 ATOM 261 HB1 ASP19 6.308 6.676 −5.090 1.00 0.00 0.053 0.00 0.00 ATOM 262 HB2 ASP 197.677 6.008 −4.138 1.00 0.00 0.053 0.00 0.00 ATOM 263 CG ASP 19 8.2687.239 −5.820 1.00 0.00 0.297 9.82 4.00 ATOM 264 OD1 ASP 19 8.610 8.447−5.927 1.00 0.00 −0.534 8.17 −18.95 ATOM 265 OD2 ASP 19 8.675 6.322−6.582 1.00 0.00 −0.534 8.17 −18.95 ATOM 266 N VAL 20 6.447 6.958 −1.7351.00 0.00 −0.650 9.00 −17.40 ATOM 267 HN VAL 20 7.407 6.596 −1.644 1.000.00 0.440 0.00 0.00 ATOM 268 CA VAL 20 5.456 6.592 −0.771 1.00 0.000.158 9.40 4.00 ATOM 269 HA VAL 20 4.675 6.025 −1.278 1.00 0.00 0.0530.00 0.00 ATOM 270 C VAL 20 4.895 7.838 −0.177 1.00 0.00 0.396 9.82 4.00ATOM 271 O VAL 20 5.556 8.874 −0.117 1.00 0.00 −0.396 8.17 −17.40 ATOM272 CB VAL 20 5.996 5.762 0.357 1.00 0.00 −0.053 9.40 4.00 ATOM 273 HBVAL 20 5.190 5.571 1.066 1.00 0.00 0.053 0.00 0.00 ATOM 274 CG1 VAL 206.526 4.437 −0.217 1.00 0.00 −0.159 16.15 4.00 ATOM 275 HG1 VAL 20 6.9223.822 0.591 1.00 0.00 0.053 0.00 0.00 ATOM 276 HG1 VAL 20 5.714 3.904−0.712 1.00 0.00 0.053 0.00 0.00 ATOM 277 HG1 VAL 20 7.317 4.643 −0.9371.00 0.00 0.053 0.00 0.00 ATOM 278 CG2 VAL 20 7.054 6.588 1.107 1.000.00 −0.159 16.15 4.00 ATOM 279 HG2 VAL 20 7.457 5.999 1.931 1.00 0.000.053 0.00 0.00 ATOM 280 HG2 VAL 20 7.859 6.854 0.422 1.00 0.00 0.0530.00 0.00 ATOM 281 HG2 VAL 20 6.595 7.495 1.499 1.00 0.00 0.053 0.000.00 ATOM 282 N ASN 21 3.625 7.757 0.261 1.00 0.00 −0.650 9.00 −17.40ATOM 283 HN ASN 21 3.112 6.871 0.144 1.00 0.00 0.440 0.00 0.00 ATOM 284CA ASN 21 2.967 8.861 0.882 1.00 0.00 0.158 9.40 4.00 ATOM 285 HA ASN 213.577 9.730 0.639 1.00 0.00 0.053 0.00 0.00 ATOM 286 C ASN 21 2.9508.537 2.336 1.00 0.00 0.396 9.82 4.00 ATOM 287 O ASN 21 2.614 7.4212.729 1.00 0.00 −0.396 8.17 −17.40 ATOM 288 CB ASN 21 1.508 9.014 0.4151.00 0.00 −0.106 12.77 4.00 ATOM 289 HB1 ASN 21 0.901 8.224 0.858 1.000.00 0.053 0.00 0.00 ATOM 290 HB2 ASN 21 1.466 8.939 −0.671 1.00 0.000.053 0.00 0.00 ATOM 291 CG ASN 21 0.978 10.370 0.853 1.00 0.00 0.3969.82 4.00 ATOM 292 OD1 ASN 21 −0.156 10.731 0.541 1.00 0.00 −0.396 8.17−17.40 ATOM 293 ND2 ASN 21 1.819 11.148 1.585 1.00 0.00 −0.879 13.25−17.40 ATOM 294 HD2 ASN 21 2.760 10.805 1.823 1.00 0.00 0.440 0.00 0.00ATOM 295 HD2 ASN 21 1.514 12.079 1.900 1.00 0.00 0.440 0.00 0.00 ATOM296 N GLU 22 3.337 9.508 3.178 1.00 0.00 −0.650 9.00 −17.40 ATOM 297 HNGLU 22 3.640 10.419 2.805 1.00 0.00 0.440 0.00 0.00 ATOM 298 CA GLU 223.330 9.282 4.589 1.00 0.00 0.158 9.40 4.00 ATOM 299 HA GLU 22 3.9368.392 4.759 1.00 0.00 0.053 0.00 0.00 ATOM 300 C GLU 22 1.903 9.0814.974 1.00 0.00 0.396 9.82 4.00 ATOM 301 O GLU 22 1.594 8.392 5.945 1.000.00 −0.396 8.17 −17.40 ATOM 302 CB GLU 22 3.979 10.424 5.394 1.00 0.00−0.106 12.77 4.00 ATOM 303 HB1 GLU 22 5.038 10.453 5.140 1.00 0.00 0.0530.00 0.00 ATOM 304 HB2 GLU 22 3.837 10.211 6.453 1.00 0.00 0.053 0.000.00 ATOM 305 CG GLU 22 3.414 11.818 5.135 1.00 0.00 −0.106 12.77 4.00ATOM 306 HG1 GLU 22 2.425 11.839 5.592 1.00 0.00 0.053 0.00 0.00 ATOM307 HG2 GLU 22 3.372 11.937 4.052 1.00 0.00 0.053 0.00 0.00 ATOM 308 CDGLU 22 4.376 12.801 5.789 1.00 0.00 0.399 9.82 4.00 ATOM 309 OE1 GLU 225.429 12.340 6.304 1.00 0.00 −0.396 8.17 −18.95 ATOM 310 OE2 GLU 224.078 14.025 5.778 1.00 0.00 −0.427 8.17 −18.95 ATOM 312 N ILE 23 0.9969.677 4.182 1.00 0.00 −0.650 9.00 −17.40 ATOM 313 HN ILE 23 1.332 10.2533.397 1.00 0.00 0.440 0.00 0.00 ATOM 314 CA ILE 23 −0.416 9.548 4.3781.00 0.00 0.158 9.40 4.00 ATOM 315 HA ILE 23 −0.610 9.980 5.359 1.000.00 0.053 0.00 0.00 ATOM 316 C ILE 23 −0.690 8.080 4.313 1.00 0.000.396 9.82 4.00 ATOM 317 O ILE 23 −1.640 7.594 4.918 1.00 0.00 −0.3968.17 −17.40 ATOM 318 CB ILE 23 −1.206 10.137 3.240 1.00 0.00 −0.053 9.404.00 ATOM 319 HB ILE 23 −0.853 9.663 2.323 1.00 0.00 0.053 0.00 0.00ATOM 320 CG1 ILE 23 −0.924 11.636 3.040 1.00 0.00 −0.106 12.77 4.00 ATOM321 HG1 ILE 23 −1.404 11.954 2.114 1.00 0.00 0.053 0.00 0.00 ATOM 322HG1 ILE 23 0.155 11.776 2.980 1.00 0.00 0.053 0.00 0.00 ATOM 323 CG2 ILE23 −2.688 9.825 3.505 1.00 0.00 −0.159 16.15 4.00 ATOM 324 HG2 ILE 23−3.296 10.236 2.699 1.00 0.00 0.053 0.00 0.00 ATOM 325 HG2 ILE 23 −2.8298.745 3.551 1.00 0.00 0.053 0.00 0.00 ATOM 326 HG2 ILE 23 −2.990 10.2714.452 1.00 0.00 0.053 0.00 0.00 ATOM 327 CD1 ILE 23 −1.446 12.526 4.1631.00 0.00 −0.159 16.15 4.00 ATOM 328 HD1 ILE 23 −1.205 13.566 3.944 1.000.00 0.053 0.00 0.00 ATOM 329 HD1 ILE 23 −2.527 12.412 4.244 1.00 0.000.053 0.00 0.00 ATOM 330 HD1 ILE 23 −0.978 12.236 5.104 1.00 0.00 0.0530.00 0.00 ATOM 331 N GLN 24 0.094 7.360 3.489 1.00 0.00 −0.650 9.00−17.40 ATOM 332 HN GLN 24 0.817 7.860 2.953 1.00 0.00 0.440 0.00 0.00ATOM 333 CA GLN 24 −0.012 5.941 3.307 1.00 0.00 0.158 9.40 4.00 ATOM 334HA GLN 24 −1.044 5.625 3.160 1.00 0.00 0.053 0.00 0.00 ATOM 335 C GLN 240.514 5.180 4.496 1.00 0.00 0.396 9.82 4.00 ATOM 336 O GLN 24 −0.0424.135 4.836 1.00 0.00 −0.396 8.17 −17.40 ATOM 337 CB GLN 24 0.740 5.4572.056 1.00 0.00 −0.106 12.77 4.00 ATOM 338 HB1 GLN 24 0.724 4.372 1.9521.00 0.00 0.053 0.00 0.00 ATOM 339 HB2 GLN 24 1.790 5.747 2.061 1.000.00 0.053 0.00 0.00 ATOM 340 CG GLN 24 0.147 6.019 0.760 1.00 0.00−0.106 12.77 4.00 ATOM 341 HG1 GLN 24 0.206 7.106 0.795 1.00 0.00 0.0530.00 0.00 ATOM 342 HG2 GLN 24 −0.891 5.696 0.686 1.00 0.00 0.053 0.000.00 ATOM 343 CD GLN 24 0.953 5.482 −0.412 1.00 0.00 0.396 9.82 4.00ATOM 344 OE1 GLN 24 1.977 4.826 −0.230 1.00 0.00 −0.396 8.17 −17.40 ATOM345 NE2 GLN 24 0.483 5.773 −1.655 1.00 0.00 −0.879 13.25 −17.40 ATOM 346HE2 GLN 24 −0.379 6.325 −1.763 1.00 0.00 0.440 0.00 0.00 ATOM 347 HE2GLN 24 0.989 5.440 −2.488 1.00 0.00 0.440 0.00 0.00 ATOM 348 N LYS 251.583 5.705 5.148 1.00 0.00 −0.650 9.00 −17.40 ATOM 349 HN LYS 25 1.8856.639 4.836 1.00 0.00 0.440 0.00 0.00 ATOM 350 CA LYS 25 2.354 5.1186.228 1.00 0.00 0.158 9.40 4.00 ATOM 351 HA LYS 25 3.275 4.714 5.8081.00 0.00 0.053 0.00 0.00 ATOM 352 C LYS 25 1.662 4.000 6.960 1.00 0.000.396 9.82 4.00 ATOM 353 O LYS 25 2.026 2.844 6.764 1.00 0.00 −0.3968.17 −17.40 ATOM 354 CB LYS 25 2.887 6.155 7.237 1.00 0.00 −0.106 12.774.00 ATOM 355 HB1 LYS 25 2.094 6.726 7.720 1.00 0.00 0.053 0.00 0.00ATOM 356 HB2 LYS 25 3.546 6.893 6.781 1.00 0.00 0.053 0.00 0.00 ATOM 357CG LYS 25 3.694 5.524 8.373 1.00 0.00 −0.106 12.77 4.00 ATOM 358 HG1 LYS25 4.416 4.832 7.938 1.00 0.00 0.053 0.00 0.00 ATOM 359 HG2 LYS 25 3.0054.993 9.030 1.00 0.00 0.053 0.00 0.00 ATOM 360 CD LYS 25 4.466 6.5349.222 1.00 0.00 −0.106 12.77 4.00 ATOM 361 HD1 LYS 25 3.846 7.349 9.5951.00 0.00 0.053 0.00 0.00 ATOM 362 HD2 LYS 25 5.282 7.016 8.685 1.000.00 0.053 0.00 0.00 ATOM 363 CE LYS 25 5.110 5.917 10.464 1.00 0.000.099 12.77 4.00 ATOM 364 HE1 LYS 25 4.349 5.434 11.077 1.00 0.00 0.0530.00 0.00 ATOM 365 HE2 LYS 25 5.600 6.691 11.053 1.00 0.00 0.053 0.000.00 ATOM 366 NZ LYS 25 6.116 4.908 10.064 1.00 0.00 −0.045 13.25 −39.20ATOM 367 HZ1 LYS 25 6.544 4.497 10.905 1.00 0.00 0.280 0.00 0.00 ATOM368 HZ2 LYS 25 5.659 4.165 9.515 1.00 0.00 0.280 0.00 0.00 ATOM 369 HZ3LYS 25 6.845 5.357 9.492 1.00 0.00 0.280 0.00 0.00 ATOM 370 N VAL 260.668 4.255 7.834 1.00 0.00 −0.650 9.00 −17.40 ATOM 371 HN VAL 26 0.2103.442 8.272 1.00 0.00 0.440 0.00 0.00 ATOM 372 CA VAL 26 0.191 5.5458.208 1.00 0.00 0.158 9.40 4.00 ATOM 373 HA VAL 26 1.046 6.051 8.6551.00 0.00 0.053 0.00 0.00 ATOM 374 C VAL 26 −0.912 5.293 9.173 1.00 0.000.396 9.82 4.00 ATOM 375 O VAL 26 −1.283 4.147 9.416 1.00 0.00 −0.3968.17 −17.40 ATOM 376 CB VAL 26 −0.398 6.292 7.068 1.00 0.00 −0.053 9.404.00 ATOM 377 HB VAL 26 0.383 6.329 6.309 1.00 0.00 0.053 0.00 0.00 ATOM378 CG1 VAL 26 −1.621 5.477 6.633 1.00 0.00 −0.159 16.15 4.00 ATOM 379HG1 VAL 26 −2.107 5.971 5.791 1.00 0.00 0.053 0.00 0.00 ATOM 380 HG1 VAL26 −1.304 4.477 6.333 1.00 0.00 0.053 0.00 0.00 ATOM 381 HG1 VAL 26−2.322 5.401 7.464 1.00 0.00 0.053 0.00 0.00 ATOM 382 CG2 VAL 26 −0.6337.769 7.450 1.00 0.00 −0.159 16.15 4.00 ATOM 383 HG2 VAL 26 −1.065 8.2996.601 1.00 0.00 0.053 0.00 0.00 ATOM 384 HG2 VAL 26 −1.316 7.821 8.2971.00 0.00 0.053 0.00 0.00 ATOM 385 HG2 VAL 26 0.316 8.230 7.721 1.000.00 0.053 0.00 0.00 ATOM 386 N LYS 27 −1.470 6.377 9.731 1.00 0.00−0.650 9.00 −17.40 ATOM 387 HN LYS 27 −1.081 7.304 9.506 1.00 0.00 0.4400.00 0.00 ATOM 388 CA LYS 27 −2.577 6.298 10.621 1.00 0.00 0.158 9.404.00 ATOM 389 HA LYS 27 −2.180 5.771 11.489 1.00 0.00 0.053 0.00 0.00ATOM 390 C LYS 27 −3.601 5.535 9.856 1.00 0.00 0.396 9.82 4.00 ATOM 391O LYS 27 −4.312 4.694 10.402 1.00 0.00 −0.396 8.17 −17.40 ATOM 392 CBLYS 27 −3.158 7.699 10.882 1.00 0.00 −0.106 12.77 4.00 ATOM 393 HB1 LYS27 −3.596 8.055 9.949 1.00 0.00 0.053 0.00 0.00 ATOM 394 HB2 LYS 27−2.339 8.342 11.203 1.00 0.00 0.053 0.00 0.00 ATOM 395 CG LYS 27 −4.2477.801 11.950 1.00 0.00 −0.106 12.77 4.00 ATOM 396 HG1 LYS 27 −5.0217.039 11.860 1.00 0.00 0.053 0.00 0.00 ATOM 397 HG2 LYS 27 −4.784 8.74911.940 1.00 0.00 0.053 0.00 0.00 ATOM 398 CD LYS 27 −3.723 7.662 13.3781.00 0.00 −0.106 12.77 4.00 ATOM 399 HD1 LYS 27 −3.727 6.637 13.750 1.000.00 0.053 0.00 0.00 ATOM 400 HD2 LYS 27 −4.294 8.228 14.113 1.00 0.000.053 0.00 0.00 ATOM 401 CE LYS 27 −2.284 8.134 13.554 1.00 0.00 0.09912.77 4.00 ATOM 402 HE1 LYS 27 −2.180 9.151 13.176 1.00 0.00 0.053 0.000.00 ATOM 403 HE2 LYS 27 −1.610 7.477 13.002 1.00 0.00 0.053 0.00 0.00ATOM 404 NZ LYS 27 −1.921 8.109 14.987 1.00 0.00 −0.045 13.25 −39.20ATOM 405 HZ1 LYS 27 −0.948 8.428 15.100 1.00 0.00 0.280 0.00 0.00 ATOM406 HZ2 LYS 27 −2.550 8.732 15.512 1.00 0.00 0.280 0.00 0.00 ATOM 407HZ3 LYS 27 −2.010 7.148 15.347 1.00 0.00 0.280 0.00 0.00 ATOM 408 N LEU28 −3.673 5.810 8.541 1.00 0.00 −0.650 9.00 −17.40 ATOM 409 HN LEU 28−3.010 6.481 8.127 1.00 0.00 0.440 0.00 0.00 ATOM 410 CA LEU 28 −4.6525.187 7.710 1.00 0.00 0.158 9.40 4.00 ATOM 411 HA LEU 28 −5.649 5.4218.081 1.00 0.00 0.053 0.00 0.00 ATOM 412 C LEU 28 −4.454 3.709 7.7261.00 0.00 −0.396 9.82 4.00 ATOM 413 O LEU 28 −5.289 2.982 8.255 1.000.00 −0.396 8.17 −17.40 ATOM 414 CB LEU 28 −4.526 5.714 6.261 1.00 0.00−0.106 12.77 4.00 ATOM 415 HB1 LEU 28 −3.536 5.427 5.904 1.00 0.00 0.0530.00 0.00 ATOM 416 HB2 LEU 28 −4.644 6.796 6.306 1.00 0.00 0.053 0.000.00 ATOM 417 CG LEU 28 −5.514 5.233 5.176 1.00 0.00 −0.053 9.40 4.00ATOM 418 HG LEU 28 −6.526 5.510 5.468 1.00 0.00 0.053 0.00 0.00 ATOM 419CD1 LEU 28 −5.155 5.900 3.840 1.00 0.00 −0.159 16.15 4.00 ATOM 420 HD1LEU 28 −5.848 5.565 3.068 1.00 0.00 0.053 0.00 0.00 ATOM 421 HD1 LEU 28−5.223 6.982 3.944 1.00 0.00 0.053 0.00 0.00 ATOM 422 HD1 LEU 28 −4.1385.625 3.558 1.00 0.00 0.053 0.00 0.00 ATOM 423 CD2 LEU 28 −5.600 3.7045.027 1.00 0.00 −0.159 16.15 4.00 ATOM 424 HD2 LEU 28 −6.316 3.454 4.2441.00 0.00 0.053 0.00 0.00 ATOM 425 HD2 LEU 28 −4.619 3.308 4.761 1.000.00 0.053 0.00 0.00 ATOM 426 HD2 LEU 28 −5.925 3.264 5.969 1.00 0.000.053 0.00 0.00 ATOM 427 N GLU 29 −3.318 3.204 7.212 1.00 0.00 −0.6509.00 −17.40 ATOM 428 HN GLU 29 −2.547 3.812 6.901 1.00 0.00 0.440 0.000.00 ATOM 429 CA GLU 29 −3.233 1.772 7.118 1.00 0.00 0.158 9.40 4.00ATOM 430 HA GLU 29 −4.108 1.366 6.611 1.00 0.00 0.053 0.00 0.00 ATOM 431C GLU 29 −3.154 1.159 8.475 1.00 0.00 0.396 9.82 4.00 ATOM 432 O GLU 29−3.870 0.204 8.772 1.00 0.00 −0.396 8.17 −17.40 ATOM 433 CB GLU 29−2.067 1.245 6.258 1.00 0.00 −0.106 12.77 4.00 ATOM 434 HB1 GLU 29−2.179 1.653 5.253 1.00 0.00 0.053 0.00 0.00 ATOM 435 HB2 GLU 29 −2.1250.156 6.245 1.00 0.00 0.053 0.00 0.00 ATOM 436 CG GLU 29 −0.666 1.6146.738 1.00 0.00 −0.106 12.77 4.00 ATOM 437 HG1 GLU 29 −0.572 1.221 7.7501.00 0.00 0.053 0.00 0.00 ATOM 438 HG2 GLU 29 −0.605 2.701 6.709 1.000.00 0.053 0.00 0.00 ATOM 439 CD GLU 29 0.310 0.956 5.771 1.00 0.000.399 9.82 4.00 ATOM 440 OE1 GLU 29 0.543 1.536 4.677 1.00 0.00 −0.3968.17 −18.95 ATOM 441 OE2 GLU 29 0.833 −0.139 6.112 1.00 0.00 −0.427 8.17−18.95 ATOM 443 N ILE 30 −2.306 1.718 9.353 1.00 0.00 −0.650 9.00 −17.40ATOM 444 HN ILE 30 −1.778 2.565 9.100 1.00 0.00 0.440 0.00 0.00 ATOM 445CA ILE 30 −2.144 1.123 10.644 1.00 0.00 0.158 9.40 4.00 ATOM 446 HA ILE30 −1.802 0.093 10.535 1.00 0.00 0.053 0.00 0.00 ATOM 447 C ILE 30−3.446 1.132 11.371 1.00 0.00 0.396 9.82 4.00 ATOM 448 O ILE 30 −3.8910.098 11.865 1.00 0.00 −0.396 8.17 −17.40 ATOM 449 CB ILE 30 −1.1441.855 11.488 1.00 0.00 −0.053 9.40 4.00 ATOM 450 HB ILE 30 −1.270 2.92511.325 1.00 0.00 0.053 0.00 0.00 ATOM 451 CG1 ILE 30 0.280 1.553 10.9981.00 0.00 −0.106 12.77 4.00 ATOM 452 HG1 ILE 30 0.518 0.489 10.980 1.000.00 0.053 0.00 0.00 ATOM 453 HG1 ILE 30 1.057 2.008 11.611 1.00 0.000.053 0.00 0.00 ATOM 454 CG2 ILE 30 −1.398 1.504 12.960 1.00 0.00 −0.15916.15 4.00 ATOM 455 HG2 ILE 30 −0.678 2.028 13.588 1.00 0.00 0.053 0.000.00 ATOM 456 HG2 ILE 30 −2.408 1.804 13.236 1.00 0.00 0.053 0.00 0.00ATOM 457 HG2 ILE 30 −1.287 0.428 13.102 1.00 0.00 0.053 0.00 0.00 ATOM458 CD1 ILE 30 0.554 2.044 9.582 1.00 0.00 −0.159 16.15 4.00 ATOM 459HD1 ILE 30 1.578 1.796 9.302 1.00 0.00 0.053 0.00 0.00 ATOM 460 HD1 ILE30 −0.137 1.562 8.889 1.00 0.00 0.053 0.00 0.00 ATOM 461 HD1 ILE 300.417 3.124 9.538 1.00 0.00 0.053 0.00 0.00 ATOM 462 N LEU 31 −4.1142.295 11.440 1.00 0.00 −0.650 9.00 −17.40 ATOM 463 HN LEU 31 −3.7623.140 10.967 1.00 0.00 0.440 0.00 0.00 ATOM 464 CA LEU 31 −5.331 2.32012.192 1.00 0.00 0.158 9.40 4.00 ATOM 465 HA LEU 31 −5.170 1.942 13.2021.00 0.00 0.053 0.00 0.00 ATOM 466 C LEU 31 −6.367 1.480 11.547 1.000.00 0.396 9.82 4.00 ATOM 467 O LEU 31 −7.063 0.724 12.224 1.00 0.00−0.396 8.17 −17.40 ATOM 468 CB LEU 31 −5.913 3.721 12.409 1.00 0.00−0.106 12.77 4.00 ATOM 469 HB1 LEU 31 −6.956 3.683 12.722 1.00 0.000.053 0.00 0.00 ATOM 470 HB2 LEU 31 −5.875 4.321 11.500 1.00 0.00 0.0530.00 0.00 ATOM 471 CG LEU 31 −5.149 4.496 13.490 1.00 0.00 −0.053 9.404.00 ATOM 472 HG LEU 31 −5.139 3.951 14.434 1.00 0.00 0.053 0.00 0.00ATOM 473 CD1 LEU 31 −3.690 4.736 13.076 1.00 0.00 −0.159 16.15 4.00 ATOM474 HD1 LEU 31 −3.174 5.287 13.862 1.00 0.00 0.053 0.00 0.00 ATOM 475HD1 LEU 31 −3.193 3.778 12.919 1.00 0.00 0.053 0.00 0.00 ATOM 476 HD1LEU 31 −3.664 5.313 12.151 1.00 0.00 0.053 0.00 0.00 ATOM 477 CD2 LEU 31−5.912 5.765 13.899 1.00 0.00 −0.159 16.15 4.00 ATOM 478 HD2 LEU 31−5.349 6.296 14.666 1.00 0.00 0.053 0.00 0.00 ATOM 479 HD2 LEU 31 −6.0376.410 13.029 1.00 0.00 0.053 0.00 0.00 ATOM 480 HD2 LEU 31 −6.891 5.49014.291 1.00 0.00 0.053 0.00 0.00 ATOM 481 N THR 32 −6.493 1.562 10.2151.00 0.00 −0.650 9.00 −17.40 ATOM 482 HN THR 32 −5.868 2.150 9.644 1.000.00 0.440 0.00 0.00 ATOM 483 CA THR 32 −7.538 0.791 9.633 1.00 0.000.158 9.40 4.00 ATOM 484 HA THR 32 −8.441 0.919 10.229 1.00 0.00 0.0530.00 0.00 ATOM 485 C THR 32 −7.126 −0.642 9.623 1.00 0.00 0.396 9.824.00 ATOM 486 O THR 32 −6.930 −1.267 10.663 1.00 0.00 −0.396 8.17 −17.40ATOM 467 CB THR 32 −7.960 1.241 8.250 1.00 0.00 0.060 9.40 4.00 ATOM 488HB THR 32 −8.726 0.553 7.892 1.00 0.00 0.053 0.00 0.00 ATOM 489 OG1 THR32 −6.888 1.210 7.318 1.00 0.00 −0.537 11.04 −17.40 ATOM 490 HG1 THR 32−6.649 2.171 7.035 1.00 0.00 0.424 0.00 0.00 ATOM 491 CG2 THR 32 −8.5142.670 8.365 1.00 0.00 −0.159 16.15 4.00 ATOM 492 HG2 THR 32 −8.826 3.0197.380 1.00 0.00 0.053 0.00 0.00 ATOM 493 HG2 THR 32 −9.369 2.675 9.0401.00 0.00 0.053 0.00 0.00 ATOM 494 HG2 THR 32 −7.739 3.330 8.755 1.000.00 0.053 0.00 0.00 ATOM 495 N VAL 33 −6.936 −1.186 8.421 1.00 0.00−0.650 9.00 −17.40 ATOM 496 HN VAL 33 −6.941 −0.577 7.590 1.00 0.000.440 0.00 0.00 ATOM 497 CA VAL 33 −6.727 −2.579 8.252 1.00 0.00 0.1589.40 4.00 ATOM 498 HA VAL 33 −7.581 −3.173 8.574 1.00 0.00 0.053 0.000.00 ATOM 499 C VAL 33 −5.554 −3.083 9.028 1.00 0.00 0.396 9.82 4.00ATOM 500 O VAL 33 −5.651 −4.156 9.620 1.00 0.00 −0.396 8.17 −17.40 ATOM501 CB VAL 33 −6.484 −2.949 6.817 1.00 0.00 −0.053 9.40 4.00 ATOM 502 HBVAL 33 −7.329 −2.602 6.222 1.00 0.00 0.053 0.00 0.00 ATOM 503 CG1 VAL 33−5.185 −2.269 6.350 1.00 0.00 −0.159 16.15 4.00 ATOM 504 HG1 VAL 33−4.993 −2.527 5.308 1.00 0.00 0.053 0.00 0.00 ATOM 505 HG1 VAL 33 −5.286−1.187 6.442 1.00 0.00 0.053 0.00 0.00 ATOM 506 HG1 VAL 33 −4.353 −2.6096.967 1.00 0.00 0.053 0.00 0.00 ATOM 507 CG2 VAL 33 −6.450 −4.483 6.7041.00 0.00 −0.159 16.15 4.00 ATOM 508 HG2 VAL 33 −6.274 −4.767 5.666 1.000.00 0.053 0.00 0.00 ATOM 509 HG2 VAL 33 −5.648 −4.876 7.329 1.00 0.000.053 0.00 0.00 ATOM 510 HG2 VAL 33 −7.403 −4.893 7.036 1.00 0.00 0.0530.00 0.00 ATOM 511 N LYS 34 −4.432 −2.337 9.076 1.00 0.00 −0.650 9.00−17.40 ATOM 512 HN LYS 34 −4.423 −1.370 8.720 1.00 0.00 0.440 0.00 0.00ATOM 513 CA LYS 34 −3.247 −2.928 9.637 1.00 0.00 0.158 9.40 4.00 ATOM514 HA LYS 34 −2.914 −3.802 9.077 1.00 0.00 0.053 0.00 0.00 ATOM 515 CLYS 34 −3.449 −3.381 11.047 1.00 0.00 0.396 9.82 4.00 ATOM 516 O LYS 34−3.224 −4.551 11.351 1.00 0.00 −0.396 8.17 −17.40 ATOM 517 CB LYS 34−2.001 −2.025 9.609 1.00 0.00 −0.106 12.77 4.00 ATOM 518 HB1 LYS 34−2.133 −1.147 10.241 1.00 0.00 0.053 0.00 0.00 ATOM 519 HB2 LYS 34−1.788 −1.673 8.599 1.00 0.00 0.053 0.00 0.00 ATOM 520 CG LYS 34 −0.760−2.772 10.109 1.00 0.00 −0.106 12.77 4.00 ATOM 521 HG1 LYS 34 −0.752−3.762 9.653 1.00 0.00 0.053 0.00 0.00 ATOM 522 HG2 LYS 34 −0.823 −2.84711.194 1.00 0.00 0.053 0.00 0.00 ATOM 523 CD LYS 34 0.573 −2.102 9.7721.00 0.00 −0.106 12.77 4.00 ATOM 524 HD1 LYS 34 0.665 −1.094 10.178 1.000.00 0.053 0.00 0.00 ATOM 525 HD2 LYS 34 0.745 −1.997 8.700 1.00 0.000.053 0.00 0.00 ATOM 526 CE LYS 34 1.789 −2.866 10.305 1.00 0.00 0.09912.77 4.00 ATOM 527 HE1 LYS 34 1.666 −3.076 11.367 1.00 0.00 0.053 0.000.00 ATOM 528 HE2 LYS 34 2.695 −2.275 10.168 1.00 0.00 0.053 0.00 0.00ATOM 529 NZ LYS 34 1.946 −4.148 9.583 1.00 0.00 −0.045 13.25 −39.20 ATOM530 HZ1 LYS 34 2.766 −4.651 9.950 1.00 0.00 0.280 0.00 0.00 ATOM 531 HZ2LYS 34 1.102 −4.723 9.716 1.00 0.00 0.280 0.00 0.00 ATOM 532 HZ3 LYS 342.079 −3.962 8.578 1.00 0.00 0.280 0.00 0.00 ATOM 533 N PHE 35 −3.909−2.515 11.965 1.00 0.00 −0.650 9.00 −17.40 ATOM 534 HN PHE 35 −4.135−1.531 11.759 1.00 0.00 0.440 0.00 0.00 ATOM 535 CA PHE 35 −4.049 −3.10813.257 1.00 0.00 0.158 9.40 4.00 ATOM 536 HA PHE 35 −3.229 −3.809 13.4141.00 0.00 0.053 0.00 0.00 ATOM 537 C PHE 35 −5.342 −3.818 13.320 1.000.00 0.396 9.82 4.00 ATOM 538 O PHE 35 −6.399 −3.228 13.542 1.00 0.00−0.396 8.17 −17.40 ATOM 539 CB PHE 35 −3.786 −2.198 14.464 1.00 0.00−0.106 12.77 4.00 ATOM 540 HB1 PHE 35 −4.265 −2.579 15.365 1.00 0.000.053 0.00 0.00 ATOM 541 HB2 PHE 35 −4.166 −1.190 14.296 1.00 0.00 0.0530.00 0.00 ATOM 542 CG PHE 35 −2.297 −2.243 14.544 1.00 0.00 0.000 7.260.60 ATOM 543 CD1 PHE 35 −1.679 −3.358 15.061 1.00 0.00 −0.127 10.800.60 ATOM 544 HD1 PHE 35 −2.285 −4.192 15.413 1.00 0.00 0.127 0.00 0.00ATOM 545 CD2 PHE 35 −1.515 −1.207 14.096 1.00 0.00 −0.127 10.80 0.60ATOM 546 HD2 PHE 35 −1.987 −0.319 13.675 1.00 0.00 0.127 0.00 0.00 ATOM547 CE1 PHE 35 −0.309 −3.437 15.140 1.00 0.00 −0.127 10.80 0.60 ATOM 548HE1 PHE 35 0.163 −4.325 15.557 1.00 0.00 0.127 0.00 0.00 ATOM 549 CE2PHE 35 −0.143 −1.275 14.171 1.00 0.00 −0.127 10.80 0.60 ATOM 550 HE2 PHE35 0.463 −0.441 13.817 1.00 0.00 0.127 0.00 0.00 ATOM 551 CZ PHE 350.464 −2.393 14.691 1.00 0.00 −0.127 10.80 0.60 ATOM 552 HZ PHE 35 1.551−2.451 14.747 1.00 0.00 0.127 0.00 0.00 ATOM 553 N LYS 36 −5.213 −5.14713.118 1.00 0.00 −0.650 9.00 −17.40 ATOM 554 HN LYS 36 −4.250 −5.49212.994 1.00 0.00 0.440 0.00 0.00 ATOM 555 CA LYS 36 −6.244 −6.135 13.0541.00 0.00 0.158 9.40 4.00 ATOM 556 HA LYS 36 −6.877 −5.836 12.218 1.000.00 0.053 0.00 0.00 ATOM 557 C LYS 36 −6.931 −6.068 14.362 1.00 0.000.396 9.82 4.00 ATOM 558 O LYS 36 −8.099 −6.431 14.487 1.00 0.00 −0.3968.17 −17.40 ATOM 559 CB LYS 36 −5.669 −7.554 12.924 1.00 0.00 −0.10612.77 4.00 ATOM 560 HB1 LYS 36 −6.432 −8.310 12.740 1.00 0.00 0.053 0.000.00 ATOM 561 HB2 LYS 36 −5.138 −7.884 13.817 1.00 0.00 0.053 0.00 0.00ATOM 562 CG LYS 36 −4.668 −7.694 11.777 1.00 0.00 −0.106 12.77 4.00 ATOM563 HG1 LYS 36 −4.288 −8.715 11.778 1.00 0.00 0.053 0.00 0.00 ATOM 564HG2 LYS 36 −3.859 −6.982 11.941 1.00 0.00 0.053 0.00 0.00 ATOM 565 CDLYS 36 −5.248 −7.420 10.390 1.00 0.00 −0.106 12.77 4.00 ATOM 566 HD1 LYS36 −4.559 −6.898 9.725 1.00 0.00 0.053 0.00 0.00 ATOM 567 HD2 LYS 36−6.147 −6.804 10.407 1.00 0.00 0.053 0.00 0.00 ATOM 568 CE LYS 36 −5.648−8.687 9.634 1.00 0.00 0.099 12.77 4.00 ATOM 569 HE1 LYS 36 −6.460−9.191 10.157 1.00 0.00 0.053 0.00 0.00 ATOM 570 HE2 LYS 36 −4.796−9.363 9.565 1.00 0.00 0.053 0.00 0.00 ATOM 571 NZ LYS 36 −6.097 −8.3398.268 1.00 0.00 −0.045 13.25 −39.20 ATOM 572 HZ1 LYS 36 −6.364 −9.1977.765 1.00 0.00 0.280 0.00 0.00 ATOM 573 HZ2 LYS 36 −6.908 −7.706 8.3231.00 0.00 0.280 0.00 0.00 ATOM 574 HZ3 LYS 36 −5.331 −7.870 7.763 1.000.00 0.280 0.00 0.00 ATOM 575 N LYS 37 −6.190 −5.575 15.370 1.00 0.00−0.650 9.00 −17.40 ATOM 576 HN LYS 37 −5.217 −5.294 15.177 1.00 0.000.440 0.00 0.00 ATOM 577 CA LYS 37 −6.697 −5.425 16.696 1.00 0.00 0.1589.40 4.00 ATOM 578 HA LYS 37 −6.864 −6.438 17.060 1.00 0.00 0.053 0.000.00 ATOM 579 C LYS 37 −7.953 −4.640 16.555 1.00 0.00 0.396 9.82 4.00ATOM 580 O LYS 37 −8.889 −4.838 17.327 1.00 0.00 −0.396 8.17 −17.40 ATOM581 CB LYS 37 −5.747 −4.621 17.601 1.00 0.00 −0.106 12.77 4.00 ATOM 582HB1 LYS 37 −5.651 −3.616 17.189 1.00 0.00 0.053 0.00 0.00 ATOM 583 HB2LYS 37 −4.780 −5.124 17.614 1.00 0.00 0.053 0.00 0.00 ATOM 584 CG LYS 37−6.218 −4.485 19.051 1.00 0.00 −0.106 12.77 4.00 ATOM 585 HG1 LYS 37−7.246 −4.136 19.145 1.00 0.00 0.053 0.00 0.00 ATOM 586 HG2 LYS 37−5.627 −3.782 19.638 1.00 0.00 0.053 0.00 0.00 ATOM 587 CD LYS 37 −6.170−5.796 19.837 1.00 0.00 −0.106 12.77 4.00 ATOM 588 HD1 LYS 37 −5.183−6.259 19.848 1.00 0.00 0.053 0.00 0.00 ATOM 589 HD2 LYS 37 −6.840−6.561 19.446 1.00 0.00 0.053 0.00 0.00 ATOM 590 CE LYS 37 −6.556 −5.63821.309 1.00 0.00 0.099 12.77 4.00 ATOM 591 HE1 LYS 37 −6.610 −6.61721.784 1.00 0.00 0.053 0.00 0.00 ATOM 592 HE2 LYS 37 −7.527 −5.14921.387 1.00 0.00 0.053 0.00 0.00 ATOM 593 NZ LYS 37 −5.544 −4.816 22.0091.00 0.00 −0.045 13.25 −39.20 ATOM 594 HZ1 LYS 37 −5.809 −4.713 22.9981.00 0.00 0.280 0.00 0.00 ATOM 595 HZ2 LYS 37 −4.624 −5.275 21.946 1.000.00 0.280 0.00 0.00 ATOM 596 HZ3 LYS 37 −5.492 −3.885 21.569 1.00 0.000.280 0.00 0.00 ATOM 597 N ARG 38 −7.978 −3.734 15.549 1.00 0.00 −0.6509.00 −17.40 ATOM 598 HN ARG 38 −7.124 −3.623 14.983 1.00 0.00 0.440 0.000.00 ATOM 599 CA ARG 38 −9.108 −2.917 15.214 1.00 0.00 0.158 9.40 4.00ATOM 600 HA ARG 38 −9.173 −2.143 15.979 1.00 0.00 0.053 0.00 0.00 ATOM601 C ARG 38 −10.295 −3.807 15.218 1.00 0.00 0.396 9.82 4.00 ATOM 602 OARG 38 −10.569 −4.570 14.292 1.00 0.00 −0.396 8.17 −17.40 ATOM 603 CBARG 38 −9.013 −2.282 13.830 1.00 0.00 −0.106 12.77 4.00 ATOM 604 HB1 ARG38 −8.846 −3.033 13.058 1.00 0.00 0.053 0.00 0.00 ATOM 605 HB2 ARG 38−8.190 −1.569 13.775 1.00 0.00 0.053 0.00 0.00 ATOM 606 CG ARG 38−10.288 −1.536 13.474 1.00 0.00 −0.106 12.17 4.00 ATOM 607 HG1 ARG 38−10.466 −0.681 14.126 1.00 0.00 0.053 0.00 0.00 ATOM 608 HG2 ARG 38−11.173 −2.166 13.546 1.00 0.00 0.053 0.00 0.00 ATOM 609 CD ARG 38−10.266 −0.992 12.054 1.00 0.00 0.374 12.77 4.00 ATOM 610 HD1 ARG 38−9.830 0.005 12.116 1.00 0.00 0.053 0.00 0.00 ATOM 611 HD2 ARG 38−11.302 −0.974 11.718 1.00 0.00 0.053 0.00 0.00 ATOM 612 NE ARG 38−9.428 −1.930 11.262 1.00 0.00 −0.819 9.00 −24.67 ATOM 613 HE ARG 38−8.457 −1.675 11.030 1.00 0.00 0.407 0.00 0.00 ATOM 614 CZ ARG 38 −9.932−3.125 10.839 1.00 0.00 0.796 6.95 4.00 ATOM 615 NH1 ARG 38 −11.203−3.493 11.171 1.00 0.00 −0.746 9.00 −24.67 ATOM 616 HH1 ARG 38 −11.578−4.396 10.848 1.00 0.00 0.407 0.00 0.00 ATOM 617 HH1 ARG 38 −11.787−2.867 11.743 1.00 0.00 0.407 0.00 0.00 ATOM 618 NH2 ARG 38 −9.136−3.971 10.124 1.00 0.00 −0.746 9.00 −24.67 ATOM 619 HH2 ARG 38 −9.506−4.875 9.799 1.00 0.00 0.407 0.00 0.00 ATOM 620 HH2 ARG 38 −8.164 −3.7059.908 1.00 0.00 0.407 0.00 0.00 ATOM 621 N PRO 39 −10.992 −3.676 16.3001.00 0.00 −0.422 9.00 −17.40 ATOM 622 CA PRO 39 −12.095 −4.511 16.6441.00 0.00 0.158 9.40 4.00 ATOM 623 HA PRO 39 −11.727 −5.532 16.738 1.000.00 0.053 0.00 0.00 ATOM 624 CD PRO 39 −10.693 −2.681 17.317 1.00 0.000.105 12.77 4.00 ATOM 625 HD1 PRO 39 −11.078 −1.702 17.028 1.00 0.000.053 0.00 0.00 ATOM 626 HD2 PRO 39 −9.617 −2.589 17.466 1.00 0.00 0.0530.00 0.00 ATOM 627 C PRO 39 −13.210 −4.532 15.662 1.00 0.00 0.396 9.824.00 ATOM 628 O PRO 39 −13.761 −5.611 15.454 1.00 0.00 −0.396 8.17−17.40 ATOM 629 CB PRO 39 −12.572 −4.034 18.017 1.00 0.00 −0.106 12.774.00 ATOM 630 HB1 PRO 39 −12.774 −4.949 18.572 1.00 0.00 0.053 0.00 0.00ATOM 631 HB2 PRO 39 −13.461 −3.439 17.808 1.00 0.00 0.053 0.00 0.00 ATOM632 CG PRO 39 −11.394 −3.215 18.576 1.00 0.00 −0.106 12.77 4.00 ATOM 633HG1 PRO 39 −10.730 −3.842 19.170 1.00 0.00 0.053 0.00 0.00 ATOM 634 HG2PRO 39 −11.749 −2.404 19.212 1.00 0.00 0.053 0.00 0.00 ATOM 635 N ARG 40−13.588 −3.400 15.033 1.00 0.00 −0.650 9.00 −17.40 ATOM 636 HN ARG 40−13.092 −2.499 15.095 1.00 0.00 0.440 0.00 0.00 ATOM 637 CA ARG 40−14.773 −3.627 14.268 1.00 0.00 0.158 9.40 4.00 ATOM 638 HA ARG 40−14.758 −4.565 13.713 1.00 0.00 0.053 0.00 0.00 ATOM 639 C ARG 40−15.031 −2.570 13.244 1.00 0.00 0.396 9.82 4.00 ATOM 640 O ARG 40−14.432 −1.498 13.219 1.00 0.00 −0.396 8.17 −17.40 ATOM 641 CB ARG 40−16.020 −3.751 15.168 1.00 0.00 −0.106 12.77 4.00 ATOM 642 HB1 ARG 40−16.266 −2.756 15.541 1.00 0.00 0.053 0.00 0.00 ATOM 643 HB2 ARG 40−15.777 −4.425 15.989 1.00 0.00 0.053 0.00 0.00 ATOM 644 CG ARG 40−17.275 −4.303 14.483 1.00 0.00 −0.106 12.77 4.00 ATOM 645 HG1 ARG 40−17.506 −3.668 13.627 1.00 0.00 0.053 0.00 0.00 ATOM 646 HG2 ARG 40−18.093 −4.288 15.202 1.00 0.00 0.053 0.00 0.00 ATOM 647 CD ARG 40−17.127 −5.740 13.972 1.00 0.00 0.374 12.77 4.00 ATOM 648 HD1 ARG 40−16.628 −5.707 13.003 1.00 0.00 0.053 0.00 0.00 ATOM 649 HD2 ARG 40−18.123 −6.172 13.878 1.00 0.00 0.053 0.00 0.00 ATOM 650 NE ARG 40−16.311 −6.505 14.960 1.00 0.00 −0.819 9.00 −24.67 ATOM 651 HE ARG 40−15.286 −6.528 14.855 1.00 0.00 0.407 0.00 0.00 ATOM 652 CZ ARG 40−16.891 −7.175 15.999 1.00 0.00 0.796 6.95 4.00 ATOM 653 NH1 ARG 40−18.246 −7.146 16.162 1.00 0.00 −0.746 9.00 −24.67 ATOM 654 HH1 ARG 40−18.681 −7.652 16.946 1.00 0.00 0.407 0.00 0.00 ATOM 655 HH1 ARG 40−18.833 −6.617 15.500 1.00 0.00 0.407 0.00 0.00 ATOM 656 NH2 ARG 40−16.109 −7.883 16.867 1.00 0.00 −0.746 9.00 −24.67 ATOM 657 HH2 ARG 40−16.540 −8.390 17.652 1.00 0.00 0.407 0.00 0.00 ATOM 658 HH2 ARG 40−15.087 −7.909 16.735 1.00 0.00 0.407 0.00 0.00 ATOM 659 N TRP 41−15.994 −2.921 12.378 1.00 0.00 −0.650 9.00 −17.40 ATOM 660 HN TRP 41−16.411 −3.841 12.577 1.00 0.00 0.440 0.00 0.00 ATOM 661 CA TRP 41−16.559 −2.274 11.232 1.00 0.00 0.158 9.40 4.00 ATOM 662 HA TRP 41−15.784 −2.112 10.481 1.00 0.00 0.053 0.00 0.00 ATOM 663 C TRP 41−17.140 −0.953 11.633 1.00 0.00 0.396 9.82 4.00 ATOM 664 O TRP 41−16.851 0.072 11.016 1.00 0.00 −0.396 8.17 −17.40 ATOM 665 CB TRP 41−17.691 −3.219 10.774 1.00 0.00 −0.106 12.77 4.00 ATOM 666 HB1 TRP 41−18.381 −3.292 11.614 1.00 0.00 0.053 0.00 0.00 ATOM 667 HB2 TRP 41−17.214 −4.170 10.538 1.00 0.00 0.053 0.00 0.00 ATOM 668 CG TRP 41−18.571 −2.932 9.584 1.00 0.00 0.000 7.26 0.60 ATOM 669 CD1 TRP 41−18.592 −1.908 8.684 1.00 0.00 −0.177 10.80 0.60 ATOM 670 HD1 TRP 41−17.912 −1.055 8.688 1.00 0.00 0.127 0.00 0.00 ATOM 671 CD2 TRP 41−19.625 −3.833 9.203 1.00 0.00 0.000 6.80 0.60 ATOM 672 NE1 TRP 41−19.601 −2.113 7.769 1.00 0.00 −0.292 9.00 −17.40 ATOM 673 HE1 TRP 41−19.838 −1.487 6.986 1.00 0.00 0.393 0.00 0.00 ATOM 674 CE2 TRP 41−20.242 −3.297 8.076 1.00 0.00 −0.050 6.80 0.60 ATOM 675 CE3 TRP 41−20.044 −5.015 9.750 1.00 0.00 −0.127 10.80 0.60 ATOM 676 HE3 TRP 41−19.561 −5.432 10.633 1.00 0.00 0.127 0.00 0.00 ATOM 677 CZ2 TRP 41−21.291 −3.935 7.476 1.00 0.00 −0.127 10.80 0.60 ATOM 678 HZ2 TRP 41−21.776 −3.516 6.594 1.00 0.00 0.127 0.00 0.00 ATOM 679 CZ3 TRP 41−21.101 −5.657 9.140 1.00 0.00 −0.127 10.80 0.60 ATOM 680 HZ3 TRP 41−21.459 −6.602 9.547 1.00 0.00 0.127 0.00 0.00 ATOM 681 CH2 TRP 41−21.713 −5.126 8.024 1.00 0.00 −0.127 10.80 0.60 ATOM 682 HH2 TRP 41−22.546 −5.659 7.566 1.00 0.00 0.127 0.00 0.00 ATOM 683 N THR 42 −17.959−0.942 12.699 1.00 0.00 −0.650 9.00 −17.40 ATOM 684 HN THR 42 −18.103−1.810 13.232 1.00 0.00 0.440 0.00 0.00 ATOM 685 CA THR 42 −18.637 0.25713.109 1.00 0.00 0.158 9.40 4.00 ATOM 686 HA THR 42 −19.164 0.712 12.2701.00 0.00 0.053 0.00 0.00 ATOM 687 C THR 42 −17.662 1.268 13.649 1.000.00 0.396 9.82 4.00 ATOM 688 O THR 42 −17.786 2.454 13.352 1.00 0.00−0.396 8.17 −17.40 ATOM 689 CB THR 42 −19.699 0.005 14.145 1.00 0.000.060 9.40 4.00 ATOM 690 HB THR 42 −19.231 −0.422 15.032 1.00 0.00 0.0530.00 0.00 ATOM 691 OG1 THR 42 −20.665 −0.906 13.642 1.00 0.00 −0.53711.04 −17.40 ATOM 692 HG1 THR 42 −21.521 −0.393 13.388 1.00 0.00 0.4240.00 0.00 ATOM 693 CG2 THR 42 −20.377 1.340 14.496 1.00 0.00 −0.15916.15 4.00 ATOM 694 HG2 THR 42 −21.149 1.169 15.246 1.00 0.00 0.053 0.000.00 ATOM 695 HG2 THR 42 −19.633 2.032 14.890 1.00 0.00 0.053 0.00 0.00ATOM 696 HG2 THR 42 −20.829 1.765 13.600 1.00 0.00 0.053 0.00 0.00 ATOM697 N PRO 43 −16.698 0.861 14.429 1.00 0.00 −0.422 9.00 −17.40 ATOM 698CA PRO 43 −15.743 1.805 14.950 1.00 0.00 0.158 9.40 4.00 ATOM 699 HA PRO43 −16.265 2.747 15.114 1.00 0.00 0.053 0.00 0.00 ATOM 700 CD PRO 43−16.956 −0.210 15.382 1.00 0.00 0.105 12.77 4.00 ATOM 701 HD1 PRO 43−16.474 −1.096 14.968 1.00 0.00 0.053 0.00 0.00 ATOM 702 HD2 PRO 43−18.040 −0.302 15.436 1.00 0.00 0.053 0.00 0.00 ATOM 703 C PRO 43−14.666 1.957 13.944 1.00 0.00 0.396 9.82 4.00 ATOM 704 O PRO 43 −14.9381.780 12.754 1.00 0.00 −0.396 8.17 −17.40 ATOM 705 CB PRO 43 −15.2241.217 16.262 1.00 0.00 −0.106 12.77 4.00 ATOM 706 HB1 PRO 43 −15.1022.082 16.913 1.00 0.00 0.053 0.00 0.00 ATOM 707 HB2 PRO 43 −14.288 0.73115.985 1.00 0.00 0.053 0.00 0.00 ATOM 708 CG PRO 43 −16.329 0.248 16.7031.00 0.00 −0.106 12.77 4.00 ATOM 709 HG1 PRO 43 −17.056 0.750 17.3411.00 0.00 0.053 0.00 0.00 ATOM 710 HG2 PRO 43 −15.912 −0.589 17.262 1.000.00 0.053 0.00 0.00 ATOM 711 N ASP 44 −13.463 2.343 14.423 1.00 0.00−0.650 9.00 −17.40 ATOM 712 HN ASP 44 −13.375 2.576 15.422 1.00 0.000.440 0.00 0.00 ATOM 713 CA ASP 44 −12.308 2.438 13.586 1.00 0.00 0.1589.40 4.00 ATOM 714 HA ASP 44 −12.447 3.335 12.983 1.00 0.00 0.053 0.000.00 ATOM 715 C ASP 44 −12.291 1.201 12.774 1.00 0.00 0.396 9.82 4.00ATOM 716 O ASP 44 −12.473 0.096 13.277 1.00 0.00 −0.396 8.17 −17.40 ATOM717 CB ASP 44 −10.984 2.561 14.352 1.00 0.00 −0.336 12.77 4.00 ATOM 718HB1 ASP 44 −10.199 2.405 13.612 1.00 0.00 0.053 0.00 0.00 ATOM 719 HB2ASP 44 −11.010 1.782 15.114 1.00 0.00 0.053 0.00 0.00 ATOM 720 CG ASP 44−10.976 3.963 14.938 1.00 0.00 0.297 9.82 4.00 ATOM 721 OD1 ASP 44−11.397 4.899 14.207 1.00 0.00 −0.534 8.17 −18.95 ATOM 722 OD2 ASP 44−10.557 4.120 16.115 1.00 0.00 −0.534 8.17 −18.95 ATOM 723 N ASP 45−12.100 1.413 11.470 1.00 0.00 −0.650 9.00 −17.40 ATOM 724 HN ASP 45−11.822 2.364 11.188 1.00 0.00 0.440 0.00 0.00 ATOM 725 CA ASP 45−12.243 0.450 10.430 1.00 0.00 0.158 9.40 4.00 ATOM 726 HA ASP 45−11.285 0.037 10.113 1.00 0.00 0.053 0.00 0.00 ATOM 727 C ASP 45 −12.8771.318 9.423 1.00 0.00 0.396 9.82 4.00 ATOM 728 O ASP 45 −12.678 1.1838.216 1.00 0.00 −0.396 8.17 −17.40 ATOM 729 CB ASP 45 −13.259 −0.66810.738 1.00 0.00 −0.336 12.77 4.00 ATOM 730 HB1 ASP 45 −14.232 −0.20410.898 1.00 0.00 0.053 0.00 0.00 ATOM 731 HB2 ASP 45 −12.924 −1.19011.634 1.00 0.00 0.053 0.00 0.00 ATOM 732 CG ASP 45 −13.298 −1.610 9.5461.00 0.00 0.297 9.82 4.00 ATOM 733 OD1 ASP 45 −12.211 −2.091 9.132 1.000.00 −0.534 8.17 −18.95 ATOM 734 OD2 ASP 45 −14.417 −1.874 9.034 1.000.00 −0.534 8.17 −18.95 ATOM 735 N TYR 46 −13.667 2.275 9.950 1.00 0.00−0.650 9.00 −17.40 ATOM 736 HN TYR 46 −13.867 2.304 10.959 1.00 0.000.440 0.00 0.00 ATOM 737 CA TYR 46 −14.213 3.240 9.065 1.00 0.00 0.1589.40 4.00 ATOM 738 HA TYR 46 −13.804 3.122 8.061 1.00 0.00 0.053 0.000.00 ATOM 739 C TYR 46 −13.814 4.546 9.673 1.00 0.00 0.396 9.82 4.00ATOM 740 O TYR 46 −14.296 4.944 10.735 1.00 0.00 −0.396 8.17 −17.40 ATOM741 CB TYR 46 −15.742 3.163 8.944 1.00 0.00 −0.106 12.77 4.00 ATOM 742HB1 TYR 46 −16.141 3.849 9.690 1.00 0.00 0.053 0.00 0.00 ATOM 743 HB2TYR 46 −16.011 2.126 9.143 1.00 0.00 0.053 0.00 0.00 ATOM 744 CG TYR 46−16.071 3.579 7.554 1.00 0.00 0.000 7.26 0.60 ATOM 745 CD1 TYR 46−16.059 4.897 7.170 1.00 0.00 −0.127 10.80 0.60 ATOM 746 HD1 TYR 46−15.805 5.672 7.893 1.00 0.00 0.127 0.00 0.00 ATOM 747 CD2 TYR 46−16.392 2.618 6.620 1.00 0.00 −0.127 10.80 0.60 ATOM 748 HD2 TYR 46−16.401 1.568 6.915 1.00 0.00 0.127 0.00 0.00 ATOM 749 CE1 TYR 46−16.366 5.240 5.876 1.00 0.00 −0.127 10.80 0.60 ATOM 750 HE1 TYR 46−16.354 6.288 5.579 1.00 0.00 0.127 0.00 0.00 ATOM 751 CE2 TYR 46−16.700 2.955 5.324 1.00 0.00 −0.127 10.80 0.60 ATOM 752 HE2 TYR 46−16.952 2.181 4.599 1.00 0.00 0.127 0.00 0.00 ATOM 753 CZ TYR 46 −16.6874.276 4.951 1.00 0.00 0.026 7.26 0.60 ATOM 754 OH TYR 46 −17.001 4.6413.624 1.00 0.00 −0.451 10.94 −17.40 ATOM 755 HH TYR 46 −16.826 5.6473.493 1.00 0.00 0.424 0.00 0.00 ATOM 756 N ILE 47 −12.886 5.253 9.0091.00 0.00 −0.650 9.00 −17.40 ATOM 757 HN ILE 47 −12.531 4.925 8.098 1.000.00 0.440 0.00 0.00 ATOM 758 CA ILE 47 −12.397 6.466 9.584 1.00 0.000.158 9.40 4.00 ATOM 759 HA ILE 47 −12.887 6.620 10.545 1.00 0.00 0.0530.00 0.00 ATOM 760 C ILE 47 −12.708 7.591 8.662 1.00 0.00 0.396 9.824.00 ATOM 761 O ILE 47 −12.885 7.401 7.460 1.00 0.00 −0.396 8.17 −17.40ATOM 762 CB ILE 47 −10.912 6.469 9.829 1.00 0.00 −0.053 9.40 4.00 ATOM763 HB ILE 47 −10.650 7.452 10.219 1.00 0.00 0.053 0.00 0.00 ATOM 764CG1 ILE 47 −10.118 6.327 8.517 1.00 0.00 −0.106 12.77 4.00 ATOM 765 HG1ILE 47 −9.038 6.401 8.649 1.00 0.00 0.053 0.00 0.00 ATOM 766 HG1 ILE 47−10.364 7.084 7.773 1.00 0.00 0.053 0.00 0.00 ATOM 767 CG2 ILE 47−10.616 5.360 10.849 1.00 0.00 −0.159 16.15 4.00 ATOM 768 HG2 ILE 47−9.545 5.330 11.053 1.00 0.00 0.053 0.00 0.00 ATOM 769 HG2 ILE 47−11.156 5.562 11.773 1.00 0.00 0.053 0.00 0.00 ATOM 770 HG2 ILE 47−10.935 4.399 10.444 1.00 0.00 0.053 0.00 0.00 ATOM 771 CD1 ILE 47−10.339 4.991 7.809 1.00 0.00 −0.159 16.15 4.00 ATOM 772 HD1 ILE 47−9.748 4.962 6.893 1.00 0.00 0.053 0.00 0.00 ATOM 773 HD1 ILE 47 −10.0314.176 8.464 1.00 0.00 0.053 0.00 0.00 ATOM 774 HD1 ILE 47 −11.395 4.8797.563 1.00 0.00 0.053 0.00 0.00 ATOM 775 N ASN 48 −12.804 8.805 9.2391.00 0.00 −0.650 9.00 −17.40 ATOM 776 HN ASN 48 −12.679 8.888 10.2581.00 0.00 0.440 0.00 0.00 ATOM 777 CA ASN 48 −13.075 9.980 8.472 1.000.00 0.158 9.40 4.00 ATOM 778 HA ASN 48 −13.485 9.638 7.521 1.00 0.000.053 0.00 0.00 ATOM 779 C ASN 48 −11.772 10.684 8.307 1.00 0.00 0.3969.82 4.00 ATOM 780 O ASN 48 −11.127 11.079 9.277 1.00 0.00 −0.396 8.17−17.40 ATOM 781 CB ASN 48 −14.050 10.940 9.170 1.00 0.00 −0.106 12.774.00 ATOM 782 HB1 ASN 48 −14.082 11.858 8.584 1.00 0.00 0.053 0.00 0.00ATOM 783 HB2 ASN 48 −13.668 11.123 10.174 1.00 0.00 0.053 0.00 0.00 ATOM784 CG ASN 48 −15.412 10.261 9.211 1.00 0.00 0.396 9.82 4.00 ATOM 785OD1 ASN 48 −16.239 10.449 8.320 1.00 0.00 −0.396 8.17 −17.40 ATOM 786ND2 ASN 48 −15.648 9.436 10.266 1.00 0.00 −0.879 13.25 −17.40 ATOM 787HD2 ASN 48 −14.927 9.307 10.990 1.00 0.00 0.440 0.00 0.00 ATOM 788 HD2ASN 48 −16.547 8.940 10.340 1.00 0.00 0.440 0.00 0.00 ATOM 789 N MET 49−11.352 10.849 7.043 1.00 0.00 −0.650 9.00 −17.40 ATOM 790 HN MET 49−11.943 10.518 6.267 1.00 0.00 0.440 0.00 0.00 ATOM 791 CA MET 49−10.101 11.474 6.753 1.00 0.00 0.158 9.40 4.00 ATOM 792 HA MET 49 −9.51011.448 7.668 1.00 0.00 0.053 0.00 0.00 ATOM 793 C MET 49 −10.398 12.8706.326 1.00 0.00 0.396 9.82 4.00 ATOM 794 O MET 49 −11.146 13.104 5.3771.00 0.00 −0.396 8.17 −17.40 ATOM 795 CB MET 49 −9.365 10.793 5.582 1.000.00 −0.106 12.77 4.00 ATOM 796 HB1 MET 49 −9.992 10.873 4.694 1.00 0.000.053 0.00 0.00 ATOM 797 HB2 MET 49 −9.200 9.748 5.846 1.00 0.00 0.0530.00 0.00 ATOM 798 CG MET 49 −8.002 11.398 5.235 1.00 0.00 −0.041 12.774.00 ATOM 799 HG1 MET 49 −7.337 11.260 6.088 1.00 0.00 0.053 0.00 0.00ATOM 800 HG2 MET 49 −8.140 12.458 5.025 1.00 0.00 0.053 0.00 0.00 ATOM801 SD MET 49 −7.203 10.643 3.781 1.00 0.00 −0.130 16.39 −6.40 ATOM 802CE MET 49 −6.935 9.017 4.544 1.00 0.00 −0.094 16.15 4.00 ATOM 803 HE1MET 49 −6.443 8.356 3.829 1.00 0.00 0.053 0.00 0.00 ATOM 804 HE2 MET 49−6.305 9.128 5.426 1.00 0.00 0.053 0.00 0.00 ATOM 805 HE3 MET 49 −7.8948.588 4.834 1.00 0.00 0.053 0.00 0.00 ATOM 806 N THR 50 −9.823 13.8467.046 1.00 0.00 −0.650 9.00 −17.40 ATOM 807 HN THR 50 −9.250 13.6157.870 1.00 0.00 0.440 0.00 0.00 ATOM 808 CA THR 50 −10.013 15.205 6.6591.00 0.00 0.158 9.40 4.00 ATOM 809 HA THR 50 −10.880 15.227 5.999 1.000.00 0.053 0.00 0.00 ATOM 810 C THR 50 −8.772 15.632 5.959 1.00 0.000.396 9.82 4.00 ATOM 811 O THR 50 −7.672 15.575 6.508 1.00 0.00 −0.3968.17 −17.40 ATOM 812 CB THR 50 −10.231 16.117 7.807 1.00 0.00 0.060 9.404.00 ATOM 813 HB THR 50 −11.159 15.868 8.321 1.00 0.00 0.053 0.00 0.00ATOM 814 OG1 THR 50 −10.375 17.435 7.324 1.00 0.00 −0.537 11.04 −17.40ATOM 815 HG1 THR 50 −9.503 17.958 7.488 1.00 0.00 0.424 0.00 0.00 ATOM816 CG2 THR 50 −9.076 16.004 8.811 1.00 0.00 −0.159 16.15 4.00 ATOM 817HG2 THR 50 −9.253 16.680 9.647 1.00 0.00 0.053 0.00 0.00 ATOM 818 HG2THR 50 −9.013 14.980 9.179 1.00 0.00 0.053 0.00 0.00 ATOM 819 HG2 THR 50−8.140 16.270 8.320 1.00 0.00 0.053 0.00 0.00 ATOM 820 N SER 51 −8.90616.063 4.698 1.00 0.00 −0.650 9.00 −17.40 ATOM 821 HN SER 51 −9.82716.123 4.241 1.00 0.00 0.440 0.00 0.00 ATOM 822 CA SER 51 −7.708 16.4344.019 1.00 0.00 0.158 9.40 4.00 ATOM 823 HA SER 51 −6.883 16.404 4.7311.00 0.00 0.053 0.00 0.00 ATOM 824 C SER 51 −7.878 17.806 3.480 1.000.00 0.396 9.82 4.00 ATOM 825 O SER 51 −8.950 18.185 3.010 1.00 0.00−0.396 8.17 −17.40 ATOM 826 CB SER 51 −7.365 15.519 2.828 1.00 0.000.007 12.77 4.00 ATOM 827 HB1 SER 51 −8.170 15.543 2.093 1.00 0.00 0.0530.00 0.00 ATOM 828 HB2 SER 51 −7.231 14.493 3.171 1.00 0.00 0.053 0.000.00 ATOM 829 OG SER 51 −6.164 15.956 2.208 1.00 0.00 −0.537 11.04−17.40 ATOM 830 HG SER 51 −5.574 16.438 2.901 1.00 0.00 0.424 0.00 0.00ATOM 831 N ASP 52 −6.808 18.611 3.580 1.00 0.00 −0.650 9.00 −17.40 ATOM832 HN ASP 52 −5.959 18.292 4.070 1.00 0.00 0.440 0.00 0.00 ATOM 833 CAASP 52 −6.861 19.914 2.998 1.00 0.00 0.158 9.40 4.00 ATOM 834 HA ASP 52−7.917 20.085 2.790 1.00 0.00 0.053 0.00 0.00 ATOM 835 C ASP 52 −6.01819.821 1.771 1.00 0.00 0.396 9.82 4.00 ATOM 836 O ASP 52 −5.350 20.7751.383 1.00 0.00 −0.396 8.17 −17.40 ATOM 837 CB ASP 52 −6.252 21.0053.895 1.00 0.00 −0.336 12.77 4.00 ATOM 838 HB1 ASP 52 −5.549 20.5244.575 1.00 0.00 0.053 0.00 0.00 ATOM 839 HB2 ASP 52 −7.065 21.479 4.4431.00 0.00 0.053 0.00 0.00 ATOM 840 CG ASP 52 −5.543 22.007 2.996 1.000.00 0.297 9.82 4.00 ATOM 841 OD1 ASP 52 −4.386 22.384 3.326 1.00 0.00−0.534 8.17 −18.95 ATOM 842 OD2 ASP 52 −6.152 22.409 1.970 1.00 0.00−0.534 8.17 −18.95 ATOM 843 N CYS 53 −6.036 18.646 1.119 1.00 0.00−0.650 9.00 −17.40 ATOM 844 HN CYS 53 −6.657 17.895 1.452 1.00 0.000.440 0.00 0.00 ATOM 845 CA CYS 53 −5.212 18.412 −0.028 1.00 0.00 0.1589.40 4.00 ATOM 846 HA CYS 53 −5.151 19.352 −0.575 1.00 0.00 0.053 0.000.00 ATOM 847 C CYS 53 −5.883 17.333 −0.842 1.00 0.00 0.396 9.82 4.00ATOM 848 O CYS 53 −7.045 17.476 −1.220 1.00 0.00 −0.396 8.17 −17.40 ATOM849 CB CYS 53 −3.789 17.955 0.344 1.00 0.00 −0.041 12.77 4.00 ATOM 850HB1 CYS 53 −3.330 17.509 −0.538 1.00 0.00 0.053 0.00 0.00 ATOM 851 HB2CYS 53 −3.863 17.223 1.148 1.00 0.00 0.053 0.00 0.00 ATOM 852 SG CYS 53−2.695 19.302 0.918 1.00 0.00 −0.065 19.93 −6.40 ATOM 853 N SER 54−5.164 16.231 −1.161 1.00 0.00 −0.650 9.00 −17.40 ATOM 854 HN SER 54−4.193 16.146 −0.827 1.00 0.00 0.440 0.00 0.00 ATOM 855 CA SER 54 −5.73615.172 −1.961 1.00 0.00 0.158 9.40 4.00 ATOM 856 HA SER 54 −6.680 15.513−2.385 1.00 0.00 0.053 0.00 0.00 ATOM 857 C SER 54 −5.976 13.966 −1.0881.00 0.00 0.396 9.82 4.00 ATOM 858 O SER 54 −5.636 13.977 0.093 1.000.00 −0.396 8.17 −17.40 ATOM 859 CB SER 54 −4.831 14.737 −3.126 1.000.00 0.007 12.77 4.00 ATOM 860 HB1 SER 54 −5.284 13.898 −3.654 1.00 0.000.053 0.00 0.00 ATOM 861 HB2 SER 54 −3.856 14.432 −2.744 1.00 0.00 0.0530.00 0.00 ATOM 862 OG SER 54 −4.657 15.817 −4.032 1.00 0.00 −0.537 11.04−17.40 ATOM 863 HG SER 54 −3.876 16.409 −3.714 1.00 0.00 0.424 0.00 0.00ATOM 864 N SER 55 −6.583 12.884 −1.644 1.00 0.00 −0.650 9.00 −17.40 ATOM865 HN SER 55 −6.824 12.883 −2.645 1.00 0.00 0.440 0.00 0.00 ATOM 866 CASER 55 −6.887 11.735 −0.824 1.00 0.00 0.158 9.40 4.00 ATOM 867 HA SER 55−6.188 11.647 0.008 1.00 0.00 0.053 0.00 0.00 ATOM 868 C SER 55 −6.80910.462 −1.620 1.00 0.00 0.396 9.82 4.00 ATOM 869 O SER 55 −6.373 10.455−2.770 1.00 0.00 −0.396 8.17 −17.40 ATOM 870 CB SER 55 −8.302 11.777−0.225 1.00 0.00 0.007 12.77 4.00 ATOM 871 HB1 SER 55 −8.506 10.8540.318 1.00 0.00 0.053 0.00 0.00 ATOM 872 HB2 SER 55 −9.041 11.889 −1.0171.00 0.00 0.053 0.00 0.00 ATOM 873 OG SER 55 −8.421 12.872 0.670 1.000.00 −0.537 11.04 −17.40 ATOM 874 HG SER 55 −7.700 13.574 0.451 1.000.00 0.424 0.00 0.00 ATOM 875 N PHE 56 −7.228 9.333 −0.993 1.00 0.00−0.650 9.00 −17.40 ATOM 876 HN PHE 56 −7.584 9.399 −0.029 1.00 0.000.440 0.00 0.00 ATOM 877 CA PHE 56 −7.188 8.046 −1.636 1.00 0.00 0.1589.40 4.00 ATOM 878 HA PHE 56 −6.712 8.116 −2.614 1.00 0.00 0.053 0.000.00 ATOM 879 C PHE 56 −8.573 7.503 −1.829 1.00 0.00 0.396 9.82 4.00ATOM 880 O PHE 56 −9.565 8.223 −1.758 1.00 0.00 −0.396 8.17 −17.40 ATOM881 CB PHE 56 −6.338 6.998 −0.899 1.00 0.00 −0.106 12.77 4.00 ATOM 882HB1 PHE 56 −6.530 6.050 −1.402 1.00 0.00 0.053 0.00 0.00 ATOM 883 HB2PHE 56 −6.685 7.005 0.134 1.00 0.00 0.053 0.00 0.00 ATOM 884 CG PHE 56−4.923 7.450 −1.037 1.00 0.00 0.000 7.26 0.60 ATOM 885 CD1 PHE 56 −4.2277.239 −2.206 1.00 0.00 −0.127 10.80 0.60 ATOM 886 HD1 PHE 56 −4.7146.734 −3.040 1.00 0.00 0.127 0.00 0.00 ATOM 887 CD2 PHE 56 −4.292 8.0870.005 1.00 0.00 −0.127 10.80 0.60 ATOM 888 HD2 PHE 56 −4.830 8.260 0.9361.00 0.00 0.127 0.00 0.00 ATOM 889 CE1 PHE 56 −2.923 7.658 −2.332 1.000.00 −0.127 10.80 0.60 ATOM 890 HE1 PHE 56 −2.382 7.484 −3.262 1.00 0.000.127 0.00 0.00 ATOM 891 CE2 PHE 56 −2.988 8.508 −0.115 1.00 0.00 −0.12710.80 0.60 ATOM 892 HE2 PHE 56 −2.499 9.011 0.719 1.00 0.00 0.127 0.000.00 ATOM 893 CZ PHE 56 −2.301 8.295 −1.285 1.00 0.00 −0.127 10.80 0.60ATOM 894 HZ PHE 56 −1.268 8.629 −1.382 1.00 0.00 0.127 0.00 0.00 ATOM895 N ILE 57 −8.664 6.180 −2.056 1.00 0.00 −0.650 9.00 −17.40 ATOM 896HN ILE 57 −7.829 5.591 −1.925 1.00 0.00 0.440 0.00 0.00 ATOM 897 CA ILE57 −9.890 5.566 −2.475 1.00 0.00 0.158 9.40 4.00 ATOM 898 HA ILE 57−10.456 6.180 −3.174 1.00 0.00 0.053 0.00 0.00 ATOM 899 C ILE 57 −10.8315.280 −1.326 1.00 0.00 0.396 9.82 4.00 ATOM 900 O ILE 57 −10.960 6.063−0.387 1.00 0.00 −0.396 8.17 −17.40 ATOM 901 CB ILE 57 −9.612 4.330−3.299 1.00 0.00 −0.053 9.40 4.00 ATOM 902 HB ILE 57 −8.907 4.591 −4.0881.00 0.00 0.053 0.00 0.00 ATOM 903 CG1 ILE 57 −10.831 3.891 −4.130 1.000.00 −0.106 12.77 4.00 ATOM 904 HG1 ILE 57 −11.288 4.709 −4.685 1.000.00 0.053 0.00 0.00 ATOM 905 HG1 ILE 57 −11.631 3.465 −3.525 1.00 0.000.053 0.00 0.00 ATOM 906 CG2 ILE 57 −9.012 3.255 −2.380 1.00 0.00 −0.15916.15 4.00 ATOM 907 HG2 ILE 57 −8.805 2.355 −2.959 1.00 0.00 0.053 0.000.00 ATOM 908 HG2 ILE 57 −8.085 3.626 −1.942 1.00 0.00 0.053 0.00 0.00ATOM 909 HG2 ILE 57 −9.719 3.019 −1.584 1.00 0.00 0.053 0.00 0.00 ATOM910 CD1 ILE 57 −10.496 2.826 −5.173 1.00 0.00 −0.159 16.15 4.00 ATOM 911HD1 ILE 57 −11.397 2.560 −5.724 1.00 0.00 0.053 0.00 0.00 ATOM 912 HD1ILE 57 −9.749 3.216 −5.864 1.00 0.00 0.053 0.00 0.00 ATOM 913 HD1 ILE 57−10.101 1.940 −4.675 1.00 0.00 0.053 0.00 0.00 ATOM 914 N LYS 58 −11.5184.121 −1.417 1.00 0.00 −0.650 9.00 −17.40 ATOM 915 HN LYS 58 −11.2083.493 −2.173 1.00 0.00 0.440 0.00 0.00 ATOM 916 CA LYS 58 −12.613 3.620−0.629 1.00 0.00 0.158 9.40 4.00 ATOM 917 HA LYS 58 −13.415 4.357 −0.6531.00 0.00 0.053 0.00 0.00 ATOM 918 C LYS 58 −12.282 3.361 0.808 1.000.00 0.396 9.82 4.00 ATOM 919 O LYS 58 −13.188 3.370 1.639 1.00 0.00−0.396 8.17 −17.40 ATOM 920 CB LYS 58 −13.175 2.303 −1.193 1.00 0.00−0.106 12.77 4.00 ATOM 921 HB1 LYS 58 −13.886 1.897 −0.473 1.00 0.000.053 0.00 0.00 ATOM 922 HB2 LYS 58 −12.345 1.612 −1.342 1.00 0.00 0.0530.00 0.00 ATOM 923 CG LYS 58 −13.901 2.456 −2.531 1.00 0.00 −0.106 12.774.00 ATOM 924 HG1 LYS 58 −14.257 1.510 −2.938 1.00 0.00 0.053 0.00 0.00ATOM 925 HG2 LYS 58 −13.278 2.891 −3.312 1.00 0.00 0.053 0.00 0.00 ATOM926 CD LYS 58 −15.136 3.354 −2.450 1.00 0.00 −0.106 12.77 4.00 ATOM 927HD1 LYS 58 −15.697 3.399 −3.383 1.00 0.00 0.053 0.00 0.00 ATOM 928 HD2LYS 58 −14.900 4.389 −2.202 1.00 0.00 0.053 0.00 0.00 ATOM 929 CE LYS 58−16.144 2.902 −1.391 1.00 0.00 0.099 12.77 4.00 ATOM 930 HE1 LYS 58−17.002 3.573 −1.382 1.00 0.00 0.053 0.00 0.00 ATOM 931 HE2 LYS 58−15.678 2.910 −0.405 1.00 0.00 0.053 0.00 0.00 ATOM 932 NZ LYS 58−16.611 1.530 −1.689 1.00 0.00 −0.045 13.25 −39.20 ATOM 933 HZ1 LYS 58−17.288 1.234 −0.971 1.00 0.00 0.280 0.00 0.00 ATOM 934 HZ2 LYS 58−17.062 1.513 −2.614 1.00 0.00 0.280 0.00 0.00 ATOM 935 HZ3 LYS 58−15.807 0.885 −1.688 1.00 0.00 0.280 0.00 0.00 ATOM 936 N ARG 59 −11.0043.125 1.154 1.00 0.00 −0.650 9.00 −17.40 ATOM 937 HN ARG 59 −10.2553.240 0.456 1.00 0.00 0.440 0.00 0.00 ATOM 938 CA ARG 59 −10.675 2.7122.495 1.00 0.00 0.158 9.40 4.00 ATOM 939 HA ARG 59 −11.098 1.731 2.7141.00 0.00 0.053 0.00 0.00 ATOM 940 C ARG 59 −11.212 3.685 3.500 1.000.00 0.396 9.82 4.00 ATOM 941 O ARG 59 −11.654 3.281 4.576 1.00 0.00−0.396 8.17 −17.40 ATOM 942 CB ARG 59 −9.160 2.570 2.721 1.00 0.00−0.106 12.77 4.00 ATOM 943 HB1 ARG 59 −8.975 2.536 3.794 1.00 0.00 0.0530.00 0.00 ATOM 944 HB2 ARG 59 −8.664 3.431 2.273 1.00 0.00 0.053 0.000.00 ATOM 945 CG ARG 59 −8.547 1.307 2.103 1.00 0.00 −0.106 12.77 4.00ATOM 946 HG1 ARG 59 −9.117 0.445 2.451 1.00 0.00 0.053 0.00 0.00 ATOM947 HG2 ARG 59 −7.508 1.238 2.427 1.00 0.00 0.053 0.00 0.00 ATOM 948 CDARG 59 −8.555 1.277 0.572 1.00 0.00 0.374 12.77 4.00 ATOM 949 HD1 ARG 59−7.976 2.136 0.232 1.00 0.00 0.053 0.00 0.00 ATOM 950 HD2 ARG 59 −9.5961.340 0.256 1.00 0.00 0.053 0.00 0.00 ATOM 951 NE ARG 59 −7.928 −0.0120.156 1.00 0.00 −0.819 9.00 −24.67 ATOM 952 HE ARG 59 −7.539 −0.6440.870 1.00 0.00 0.407 0.00 0.00 ATOM 953 CZ ARG 59 −7.864 −0.361 −1.1621.00 0.00 0.796 6.95 4.00 ATOM 954 NH1 ARG 59 −8.377 0.473 −2.113 1.000.00 −0.746 9.00 −24.67 ATOM 955 HH1 ARG 59 −8.329 0.210 −3.107 1.000.00 0.407 0.00 0.00 ATOM 956 HH1 ARG 59 −8.811 1.364 −1.835 1.00 0.000.407 0.00 0.00 ATOM 957 NH2 ARG 59 −7.292 −1.545 −1.530 1.00 0.00−0.746 9.00 −24.67 ATOM 958 HH2 ARG 59 −7.244 −1.806 −2.525 1.00 0.000.407 0.00 0.00 ATOM 959 HH2 ARG 59 −6.907 −2.176 −0.812 1.00 0.00 0.4070.00 0.00 ATOM 960 N ARG 60 −11.199 4.995 3.197 1.00 0.00 −0.650 9.00−17.40 ATOM 961 HN ARG 60 −10.835 5.335 2.295 1.00 0.00 0.440 0.00 0.00ATOM 962 CA ARG 60 −11.714 5.895 4.186 1.00 0.00 0.158 9.40 4.00 ATOM963 HA ARG 60 −12.191 5.303 4.967 1.00 0.00 0.053 0.00 0.00 ATOM 964 CARG 60 −12.707 6.798 3.523 1.00 0.00 0.396 9.82 4.00 ATOM 965 O ARG 60−12.864 6.778 2.302 1.00 0.00 −0.396 8.17 −17.40 ATOM 966 CB ARG 60−10.622 6.803 4.776 1.00 0.00 −0.106 12.77 4.00 ATOM 967 HB1 ARG 60−9.827 6.169 5.171 1.00 0.00 0.053 0.00 0.00 ATOM 968 HB2 ARG 60 −11.0677.401 5.570 1.00 0.00 0.053 0.00 0.00 ATOM 969 CG ARG 60 −9.987 7.7703.765 1.00 0.00 −0.106 12.77 4.00 ATOM 970 HG1 ARG 60 −9.120 8.230 4.2391.00 0.00 0.053 0.00 0.00 ATOM 971 HG2 ARG 60 −10.732 8.520 3.503 1.000.00 0.053 0.00 0.00 ATOM 972 CD ARG 60 −9.504 7.137 2.457 1.00 0.000.374 12.77 4.00 ATOM 973 HD1 ARG 60 −9.171 7.935 1.794 1.00 0.00 0.0530.00 0.00 ATOM 974 HD2 ARG 60 −10.337 6.591 2.014 1.00 0.00 0.053 0.000.00 ATOM 975 NE ARG 60 −8.378 6.213 2.774 1.00 0.00 −0.819 9.00 −24.67ATOM 976 HE ARG 60 −7.939 6.229 3.705 1.00 0.00 0.407 0.00 0.00 ATOM 977CZ ARG 60 −7.933 5.345 1.819 1.00 0.00 0.796 6.95 4.00 ATOM 978 NH1 ARG60 −8.506 5.345 0.579 1.00 0.00 −0.746 9.00 −24.67 ATOM 979 HH1 ARG 60−8.171 4.690 −0.142 1.00 0.00 0.407 0.00 0.00 ATOM 980 HH1 ARG 60 −9.2725.999 0.365 1.00 0.00 0.407 0.00 0.00 ATOM 981 NH2 ARG 60 −6.915 4.4792.093 1.00 0.00 −0.746 9.00 −24.67 ATOM 982 HH2 ARG 60 −6.584 3.8261.367 1.00 0.00 0.407 0.00 0.00 ATOM 983 HH2 ARG 60 −6.477 4.477 3.0251.00 0.00 0.407 0.00 0.00 ATOM 984 N LYS 61 −13.433 7.592 4.343 1.000.00 −0.650 9.00 −17.40 ATOM 985 HN LYS 61 −13.331 7.493 5.363 1.00 0.000.440 0.00 0.00 ATOM 986 CA LYS 61 −14.343 8.570 3.816 1.00 0.00 0.1589.40 4.00 ATOM 987 HA LYS 61 −14.585 8.247 2.803 1.00 0.00 0.053 0.000.00 ATOM 988 C LYS 61 −13.617 9.872 3.841 1.00 0.00 0.396 9.82 4.00ATOM 989 O LYS 61 −12.994 10.235 4.839 1.00 0.00 −0.396 8.17 −17.40 ATOM990 CB LYS 61 −15.654 8.741 4.604 1.00 0.00 −0.106 12.77 4.00 ATOM 991HB1 LYS 61 −16.070 9.720 4.370 1.00 0.00 0.053 0.00 0.00 ATOM 992 HB2LYS 61 −15.428 8.665 5.667 1.00 0.00 0.053 0.00 0.00 ATOM 993 CG LYS 61−16.716 7.690 4.275 1.00 0.00 −0.106 12.77 4.00 ATOM 994 HG1 LYS 61−16.330 6.670 4.275 1.00 0.00 0.053 0.00 0.00 ATOM 995 HG2 LYS 61−17.168 7.825 3.292 1.00 0.00 0.053 0.00 0.00 ATOM 996 CD LYS 61 −17.8867.680 5.261 1.00 0.00 −0.106 12.77 4.00 ATOM 997 HD1 LYS 61 −17.4947.471 6.256 1.00 0.00 0.053 0.00 0.00 ATOM 998 HD2 LYS 61 −18.586 6.9034.954 1.00 0.00 0.053 0.00 0.00 ATOM 999 CE LYS 61 −18.655 9.000 5.3301.00 0.00 0.099 12.77 4.00 ATOM 1000 HE1 LYS 61 −19.084 9.221 4.352 1.000.00 0.053 0.00 0.00 ATOM 1001 HE2 LYS 61 −17.975 9.801 5.619 1.00 0.000.053 0.00 0.00 ATOM 1002 NZ LYS 61 −19.739 8.887 6.331 1.00 0.00 −0.04513.25 −39.20 ATOM 1003 HZ1 LYS 61 −20.257 9.775 6.378 1.00 0.00 0.2800.00 0.00 ATOM 1004 HZ2 LYS 61 −20.381 8.129 6.058 1.00 0.00 0.280 0.000.00 ATOM 1005 HZ3 LYS 61 −19.333 8.677 7.254 1.00 0.00 0.280 0.00 0.00ATOM 1006 N TYR 62 −13.677 10.619 2.724 1.00 0.00 −0.650 9.00 −17.40ATOM 1007 HN TYR 62 −14.278 10.343 1.934 1.00 0.00 0.440 0.00 0.00 ATOM1008 CA TYR 62 −12.883 11.805 2.665 1.00 0.00 0.158 9.40 4.00 ATOM 1009HA TYR 62 −12.185 11.869 3.499 1.00 0.00 0.053 0.00 0.00 ATOM 1010 C TYR62 −13.720 13.038 2.703 1.00 0.00 0.396 9.82 4.00 ATOM 1011 O TYR 62−14.777 13.131 2.080 1.00 0.00 −0.396 8.17 −17.40 ATOM 1012 CB TYR 62−11.965 11.877 1.426 1.00 0.00 −0.106 12.77 4.00 ATOM 1013 HB1 TYR 62−11.222 11.080 1.472 1.00 0.00 0.053 0.00 0.00 ATOM 1014 HB2 TYR 62−11.457 12.841 1.401 1.00 0.00 0.053 0.00 0.00 ATOM 1015 CG TYR 62−12.781 11.718 0.186 1.00 0.00 0.000 7.26 0.60 ATOM 1016 CD1 TYR 62−13.508 12.767 −0.329 1.00 0.00 −0.127 10.80 0.60 ATOM 1017 HD1 TYR 62−13.495 13.732 0.177 1.00 0.00 0.127 0.00 0.00 ATOM 1018 CD2 TYR 62−12.805 10.509 −0.473 1.00 0.00 −0.127 10.80 0.60 ATOM 1019 HD2 TYR 62−12.229 9.671 −0.079 1.00 0.00 0.127 0.00 0.00 ATOM 1020 CE1 TYR 62−14.250 12.609 −1.477 1.00 0.00 −0.127 10.80 0.60 ATOM 1021 HE1 TYR 62−14.822 13.447 −1.873 1.00 0.00 0.127 0.00 0.00 ATOM 1022 CE2 TYR 62−13.545 10.344 −1.621 1.00 0.00 −0.127 10.80 0.60 ATOM 1023 HE2 TYR 62−13.555 9.380 −2.129 1.00 0.00 0.127 0.00 0.00 ATOM 1024 CZ TYR 62−14.271 11.396 −2.125 1.00 0.00 0.026 7.26 0.60 ATOM 1025 OH TYR 62−15.031 11.230 −3.302 1.00 0.00 −0.451 10.94 −17.40 ATOM 1026 HH TYR 62−15.330 12.151 −3.650 1.00 0.00 0.424 0.00 0.00 ATOM 1027 N ILE 63−13.236 14.018 3.491 1.00 0.00 −0.650 9.00 −17.40 ATOM 1028 HN ILE 63−12.386 13.823 4.039 1.00 0.00 0.440 0.00 0.00 ATOM 1029 CA ILE 63−13.832 15.312 3.611 1.00 0.00 0.158 9.40 4.00 ATOM 1030 HA ILE 63−14.689 15.409 2.944 1.00 0.00 0.053 0.00 0.00 ATOM 1031 C ILE 63−12.728 16.247 3.231 1.00 0.00 0.396 9.82 4.00 ATOM 1032 O ILE 63−11.572 16.007 3.579 1.00 0.00 −0.396 8.17 −17.40 ATOM 1033 CB ILE 63−14.222 15.652 5.018 1.00 0.00 −0.053 9.40 4.00 ATOM 1034 HB ILE 63−13.322 15.580 5.630 1.00 0.00 0.053 0.00 0.00 ATOM 1035 CG1 ILE 63−15.213 14.619 5.577 1.00 0.00 −0.106 12.77 4.00 ATOM 1036 HG1 ILE 63−15.496 14.806 6.612 1.00 0.00 0.053 0.00 0.00 ATOM 1037 HG1 ILE 63−14.828 13.599 5.565 1.00 0.00 0.053 0.00 0.00 ATOM 1038 CG2 ILE 63−14.781 17.079 5.004 1.00 0.00 −0.159 16.15 4.00 ATOM 1039 HG2 ILE 63−15.076 17.363 6.013 1.00 0.00 0.053 0.00 0.00 ATOM 1040 HG2 ILE 63−14.015 17.766 4.642 1.00 0.00 0.053 0.00 0.00 ATOM 1041 HG2 ILE 63−15.648 17.123 4.345 1.00 0.00 0.053 0.00 0.00 ATOM 1042 CD1 ILE 63−16.529 14.560 4.805 1.00 0.00 −0.159 16.15 4.00 ATOM 1043 HD1 ILE 63−17.180 13.810 5.253 1.00 0.00 0.053 0.00 0.00 ATOM 1044 HD1 ILE 63−17.016 15.534 4.842 1.00 0.00 0.053 0.00 0.00 ATOM 1045 HD1 ILE 63−16.330 14.293 3.767 1.00 0.00 0.053 0.00 0.00 ATOM 1046 N VAL 64−13.034 17.332 2.495 1.00 0.00 −0.650 9.00 −17.40 ATOM 1047 HN VAL 64−14.007 17.545 2.235 1.00 0.00 0.440 0.00 0.00 ATOM 1048 CA VAL 64−11.952 18.179 2.086 1.00 0.00 0.158 9.40 4.00 ATOM 1049 HA VAL 64−11.008 17.773 2.451 1.00 0.00 0.053 0.00 0.00 ATOM 1050 C VAL 64−12.146 19.550 2.644 1.00 0.00 0.396 9.82 4.00 ATOM 1051 O VAL 64−13.269 20.029 2.798 1.00 0.00 −0.396 8.17 −17.40 ATOM 1052 CB VAL 64−11.826 18.314 0.596 1.00 0.00 −0.053 9.40 4.00 ATOM 1053 HB VAL 64−11.023 19.019 0.380 1.00 0.00 0.053 0.00 0.00 ATOM 1054 CG1 VAL 64−11.499 16.931 0.008 1.00 0.00 −0.159 16.15 4.00 ATOM 1055 HG1 VAL 64−11.403 17.009 −1.075 1.00 0.00 0.053 0.00 0.00 ATOM 1056 HG1 VAL 64−10.561 16.568 0.429 1.00 0.00 0.053 0.00 0.00 ATOM 1057 HG1 VAL 64−12.300 16.233 0.252 1.00 0.00 0.053 0.00 0.00 ATOM 1058 CG2 VAL 64−13.120 18.938 0.049 1.00 0.00 −0.159 16.15 4.00 ATOM 1059 HG2 VAL 64−13.044 19.042 −1.033 1.00 0.00 0.053 0.00 0.00 ATOM 1060 HG2 VAL 64−13.965 18.294 0.292 1.00 0.00 0.053 0.00 0.00 ATOM 1061 HG2 VAL 64−13.269 19.919 0.499 1.00 0.00 0.053 0.00 0.00 ATOM 1062 N GLU 65−11.016 20.206 2.975 1.00 0.00 −0.650 9.00 −17.40 ATOM 1063 HN GLU 65−10.112 19.729 2.842 1.00 0.00 0.440 0.00 0.00 ATOM 1064 CA GLU 65−11.019 21.538 3.503 1.00 0.00 0.158 9.40 4.00 ATOM 1065 HA GLU 65−11.931 21.664 4.086 1.00 0.00 0.053 0.00 0.00 ATOM 1066 C GLU 65−10.984 22.486 2.353 1.00 0.00 0.396 9.82 4.00 ATOM 1067 O GLU 65−10.748 22.096 1.212 1.00 0.00 −0.396 8.17 −17.40 ATOM 1068 CB GLU 65−9.793 21.828 4.384 1.00 0.00 −0.106 12.77 4.00 ATOM 1069 HB1 GLU 65−8.898 21.725 3.769 1.00 0.00 0.053 0.00 0.00 ATOM 1070 HB2 GLU 65−9.781 21.107 5.202 1.00 0.00 0.053 0.00 0.00 ATOM 1071 CG GLU 65 −9.77623.228 4.998 1.00 0.00 −0.106 12.77 4.00 ATOM 1072 HG1 GLU 65 −10.65123.321 5.641 1.00 0.00 0.053 0.00 0.00 ATOM 1073 HG2 GLU 65 −9.81023.950 4.182 1.00 0.00 0.053 0.00 0.00 ATOM 1074 CD GLU 65 −8.491 23.3705.800 1.00 0.00 0.399 9.82 4.00 ATOM 1075 OE1 GLU 65 −7.676 22.410 5.7811.00 0.00 −0.396 8.17 −18.95 ATOM 1076 OE2 GLU 65 −8.304 24.440 6.4371.00 0.00 −0.427 8.17 −18.95 ATOM 1078 N PRO 66 −11.243 23.734 2.6371.00 0.00 −0.422 9.00 −17.40 ATOM 1079 CA PRO 66 −11.189 24.702 1.5761.00 0.00 0.158 9.40 4.00 ATOM 1080 HA PRO 66 −11.647 24.300 0.671 1.000.00 0.053 0.00 0.00 ATOM 1081 CD PRO 66 −12.320 24.032 3.570 1.00 0.000.105 12.77 4.00 ATOM 1082 HD1 PRO 66 −11.837 24.256 4.521 1.00 0.000.053 0.00 0.00 ATOM 1083 HD2 PRO 66 −12.936 23.134 3.611 1.00 0.000.053 0.00 0.00 ATOM 1084 C PRO 66 −9.769 25.062 1.270 1.00 0.00 0.3969.82 4.00 ATOM 1085 O PRO 66 −8.961 25.170 2.191 1.00 0.00 −0.396 8.17−17.40 ATOM 1086 CB PRO 66 −12.047 25.880 2.022 1.00 0.00 −0.106 12.774.00 ATOM 1087 HB1 PRO 66 −12.536 26.351 1.169 1.00 0.00 0.053 0.00 0.00ATOM 1088 HB2 PRO 66 −11.442 26.636 2.521 1.00 0.00 0.053 0.00 0.00 ATOM1089 CG PRO 66 −13.065 25.239 2.981 1.00 0.00 −0.106 12.77 4.00 ATOM1090 HG1 PRO 66 −13.906 24.975 2.340 1.00 0.00 0.053 0.00 0.00 ATOM 1091HG2 PRO 66 −13.283 26.025 3.703 1.00 0.00 0.053 0.00 0.00 ATOM 1092 NLEU 67 −9.459 25.240 −0.029 1.00 0.00 −0.650 9.00 −17.40 ATOM 1093 HNLEU 67 −10.223 25.176 −0.715 1.00 0.00 0.440 0.00 0.00 ATOM 1094 CA LEU67 −8.139 25.512 −0.525 1.00 0.00 0.158 9.40 4.00 ATOM 1095 HA LEU 67−7.399 24.809 −0.140 1.00 0.00 0.053 0.00 0.00 ATOM 1096 C LEU 67 −7.66226.880 −0.149 1.00 0.00 0.396 9.82 4.00 ATOM 1097 O LEU 67 −6.472 27.0520.107 1.00 0.00 −0.396 8.17 −17.40 ATOM 1098 CB LEU 67 −8.049 25.393−2.055 1.00 0.00 −0.106 12.77 4.00 ATOM 1099 HB1 LEU 67 −7.075 25.687−2.448 1.00 0.00 0.053 0.00 0.00 ATOM 1100 HB2 LEU 67 −8.778 26.015−2.573 1.00 0.00 0.053 0.00 0.00 ATOM 1101 CG LEU 67 −8.288 23.959−2.561 1.00 0.00 −0.053 9.40 4.00 ATOM 1102 HG LEU 67 −8.283 23.921−3.650 1.00 0.00 0.053 0.00 0.00 ATOM 1103 CD1 LEU 67 −7.195 23.004−2.053 1.00 0.00 −0.159 16.15 4.00 ATOM 1104 HD1 LEU 67 −7.388 21.998−2.425 1.00 0.00 0.053 0.00 0.00 ATOM 1105 HD1 LEU 67 −6.222 23.341−2.409 1.00 0.00 0.053 0.00 0.00 ATOM 1106 HD1 LEU 67 −7.198 22.994−0.963 1.00 0.00 0.053 0.00 0.00 ATOM 1107 CD2 LEU 67 −9.708 23.474−2.228 1.00 0.00 −0.159 16.15 4.00 ATOM 1108 HD2 LEU 67 −9.842 22.458−2.599 1.00 0.00 0.053 0.00 0.00 ATOM 1109 HD2 LEU 67 −9.853 23.487−1.147 1.00 0.00 0.053 0.00 0.00 ATOM 1110 HD2 LEU 67 −10.437 24.132−2.700 1.00 0.00 0.053 0.00 0.00 ATOM 1111 N SER 68 −8.576 27.874 −0.1081.00 0.00 −0.650 9.00 −17.40 ATOM 1112 HN SER 68 −9.567 27.623 −0.2311.00 0.00 0.440 0.00 0.00 ATOM 1113 CA SER 68 −8.252 29.263 0.098 1.000.00 0.158 9.40 4.00 ATOM 1114 HA SER 68 −7.828 29.701 −0.805 1.00 0.000.053 0.00 0.00 ATOM 1115 C SER 68 −7.253 29.420 1.201 1.00 0.00 0.3969.82 4.00 ATOM 1116 O SER 68 −7.358 28.802 2.260 1.00 0.00 −0.396 8.17−17.40 ATOM 1117 CB SER 68 −9.473 30.133 0.439 1.00 0.00 0.007 12.774.00 ATOM 1118 HB1 SER 68 −9.948 29.772 1.351 1.00 0.00 0.053 0.00 0.00ATOM 1119 HB2 SER 68 −10.199 30.096 −0.373 1.00 0.00 0.053 0.00 0.00ATOM 1120 OG SER 68 −9.074 31.481 0.634 1.00 0.00 −0.537 11.04 −17.40ATOM 1121 HG SER 68 −8.055 31.560 0.505 1.00 0.00 0.424 0.00 0.00 ATOM1122 N LYS 69 −6.228 30.257 0.941 1.00 0.00 −0.650 9.00 −17.40 ATOM 1123HN LYS 69 −6.201 30.749 0.036 1.00 0.00 0.440 0.00 0.00 ATOM 1124 CA LYS69 −5.176 30.480 1.886 1.00 0.00 0.158 9.40 4.00 ATOM 1125 HA LYS 69−5.097 29.601 2.525 1.00 0.00 0.053 0.00 0.00 ATOM 1126 C LYS 69 −5.51831.687 2.694 1.00 0.00 0.396 9.82 4.00 ATOM 1127 O LYS 69 −6.478 32.3982.402 1.00 0.00 −0.396 8.17 −17.40 ATOM 1128 CB LYS 69 −3.808 30.7331.231 1.00 0.00 −0.106 12.77 4.00 ATOM 1129 HB1 LYS 69 −3.028 30.9861.949 1.00 0.00 0.053 0.00 0.00 ATOM 1130 HB2 LYS 69 −3.820 31.553 0.5131.00 0.00 0.053 0.00 0.00 ATOM 1131 CG LYS 69 −3.276 29.522 0.459 1.000.00 −0.106 12.77 4.00 ATOM 1132 HG1 LYS 69 −4.016 29.056 −0.191 1.000.00 0.053 0.00 0.00 ATOM 1133 HG2 LYS 69 −2.919 28.715 1.099 1.00 0.000.053 0.00 0.00 ATOM 1134 CD LYS 69 −2.095 29.847 −0.458 1.00 0.00−0.106 12.77 4.00 ATOM 1135 HD1 LYS 69 −2.204 30.786 −0.998 1.00. 0.000.053 0.00 0.00 ATOM 1136 HD2 LYS 69 −1.920 29.098 −1.230 1.00 0.000.053 0.00 0.00 ATOM 1137 CE LYS 69 −0.760 29.971 0.277 1.00 0.00 0.09912.77 4.00 ATOM 1138 HE1 LYS 69 −0.525 29.035 0.784 1.00 0.00 0.053 0.000.00 ATOM 1139 HE2 LYS 69 −0.814 30.770 1.015 1.00 0.00 0.053 0.00 0.00ATOM 1140 NZ LYS 69 0.321 30.279 −0.686 1.00 0.00 −0.045 13.25 −39.20ATOM 1141 HZ1 LYS 69 1.216 30.360 −0.183 1.00 0.00 0.280 0.00 0.00 ATOM1142 HZ2 LYS 69 0.386 29.523 −1.382 1.00 0.00 0.280 0.00 0.00 ATOM 1143HZ3 LYS 69 0.113 31.167 −1.163 1.00 0.00 0.280 0.00 0.00 ATOM 1144 N GLU70 −4.733 31.932 3.762 1.00 0.00 −0.650 9.00 −17.40 ATOM 1145 HN GLU 70−3.954 31.294 3.979 1.00 0.00 0.440 0.00 0.00 ATOM 1146 CA GLU 70 −4.97133.070 4.598 1.00 0.00 0.158 9.40 4.00 ATOM 1147 HA GLU 70 −5.817 33.6134.177 1.00 0.00 0.053 0.00 0.00 ATOM 1148 C GLU 70 −3.732 33.900 4.5881.00 0.00 0.396 9.82 4.00 ATOM 1149 O GLU 70 −2.638 33.404 4.321 1.000.00 −0.396 8.17 −17.40 ATOM 1150 CB GLU 70 −5.266 32.713 6.066 1.000.00 −0.106 12.77 4.00 ATOM 1151 HB1 GLU 70 −6.139 32.073 6.191 1.000.00 0.053 0.00 0.00 ATOM 1152 HB2 GLU 70 −5.457 33.582 6.695 1.00 0.000.053 0.00 0.00 ATOM 1153 CG GLU 70 −4.123 31.966 6.754 1.00 0.00 −0.10612.77 4.00 ATOM 1154 HG1 GLU 70 −4.308 31.988 7.828 1.00 0.00 0.053 0.000.00 ATOM 1155 HG2 GLU 70 −3.192 32.477 6.506 1.00 0.00 0.053 0.00 0.00ATOM 1156 CD GLU 70 −4.117 30.538 6.230 1.00 0.00 0.399 9.82 4.00 ATOM1157 OE1 GLU 70 −5.140 29.831 6.431 1.00 0.00 −0.396 8.17 −18.95 ATOM1158 OE2 GLU 70 −3.091 30.135 5.618 1.00 0.00 −0.427 8.17 −18.95 ATOM1160 N GLU 71 −3.878 35.210 4.863 1.00 0.00 −0.650 9.00 −17.40 ATOM 1161HN GLU 71 −4.811 35.600 5.054 1.00 0.00 0.440 0.00 0.00 ATOM 1162 CA GLU71 −2.722 36.055 4.887 1.00 0.00 0.158 9.40 4.00 ATOM 1163 HA GLU 71−1.977 35.571 4.254 1.00 0.00 0.053 0.00 0.00 ATOM 1164 C GLU 71 −2.29436.135 6.312 1.00 0.00 0.396 9.82 4.00 ATOM 1165 O GLU 71 −3.110 36.3537.206 1.00 0.00 −0.396 8.17 −17.40 ATOM 1166 CB GLU 71 −2.984 37.4854.377 1.00 0.00 −0.106 12.77 4.00 ATOM 1167 HB1 GLU 71 −3.385 37.4183.365 1.00 0.00 0.053 0.00 0.00 ATOM 1168 HB2 GLU 71 −2.038 38.027 4.3801.00 0.00 0.053 0.00 0.00 ATOM 1169 CG GLU 71 −3.981 38.285 5.220 1.000.00 −0.106 12.77 4.00 ATOM 1170 HG1 GLU 71 −4.723 37.592 5.616 1.000.00 0.053 0.00 0.00 ATOM 1171 HG2 GLU 71 −4.450 39.028 4.575 1.00 0.000.053 0.00 0.00 ATOM 1172 CD GLU 71 −3.214 38.958 6.350 1.00 0.00 0.3999.82 4.00 ATOM 1173 OE1 GLU 71 −1.958 38.857 6.356 1.00 0.00 −0.396 8.17−18.95 ATOM 1174 OE2 GLU 71 −3.876 39.580 7.224 1.00 0.00 −0.427 8.17−18.95 ATOM 1176 N ALA 72 −0.988 35.929 6.564 1.00 0.00 −0.650 9.00−17.40 ATOM 1177 HN ALA 72 −0.329 35.755 5.790 1.00 0.00 0.440 0.00 0.00ATOM 1178 CA ALA 72 −0.523 35.954 7.918 1.00 0.00 0.158 9.40 4.00 ATOM1179 HA ALA 72 −1.295 36.408 8.538 1.00 0.00 0.053 0.00 0.00 ATOM 1180 CALA 72 0.731 36.760 7.970 1.00 0.00 0.396 9.82 4.00 ATOM 1181 O ALA 721.153 37.351 6.977 1.00 0.00 −0.396 8.17 −17.40 ATOM 1182 CB ALA 72−0.185 34.561 8.477 1.00 0.00 −0.159 16.15 4.00 ATOM 1183 HB1 ALA 720.160 34.656 9.506 1.00 0.00 0.053 0.00 0.00 ATOM 1184 HB2 ALA 72 −1.07433.932 8.449 1.00 0.00 0.053 0.00 0.00 ATOM 1185 HB3 ALA 72 0.599 34.1067.871 1.00 0.00 0.053 0.00 0.00 ATOM 1186 N GLU 73 1.337 36.823 9.1721.00 0.00 −0.650 9.00 −17.40 ATOM 1187 HN GLU 73 0.916 36.331 9.974 1.000.00 0.440 0.00 0.00 ATOM 1188 CA GLU 73 2.551 37.557 9.359 1.00 0.000.158 9.40 4.00 ATOM 1189 HA GLU 73 2.410 38.556 8.946 1.00 0.00 0.0530.00 0.00 ATOM 1190 C GLU 73 3.646 36.837 8.641 1.00 0.00 0.396 9.824.00 ATOM 1191 O GLU 73 4.257 37.383 7.724 1.00 0.00 −0.396 8.17 −17.40ATOM 1192 CB GLU 73 2.965 37.660 10.836 1.00 0.00 −0.106 12.77 4.00 ATOM1193 HB1 GLU 73 3.937 38.128 10.985 1.00 0.00 0.053 0.00 0.00 ATOM 1194HB2 GLU 73 3.036 36.695 11.338 1.00 0.00 0.053 0.00 0.00 ATOM 1195 CGGLU 73 1.995 38.480 11.689 1.00 0.00 −0.106 12.77 4.00 ATOM 1196 HG1 GLU73 2.292 38.377 12.732 1.00 0.00 0.053 0.00 0.00 ATOM 1197 HG2 GLU 730.990 38.087 11.531 1.00 0.00 0.053 0.00 0.00 ATOM 1198 CD GLU 73 2.08439.932 11.242 1.00 0.00 0.399 9.82 4.00 ATOM 1199 OE1 GLU 73 3.22840.448 11.128 1.00 0.00 −0.396 8.17 −18.95 ATOM 1200 OE2 GLU 73 1.00840.543 11.005 1.00 0.00 −0.427 8.17 −18.95 ATOM 1202 N PHE 74 3.91135.571 9.027 1.00 0.00 −0.650 9.00 −17.40 ATOM 1203 HN PHE 74 3.35335.123 9.768 1.00 0.00 0.440 0.00 0.00 ATOM 1204 CA PHE 74 4.980 34.8598.389 1.00 0.00 0.158 9.40 4.00 ATOM 1205 HA PHE 74 5.153 35.274 7.3961.00 0.00 0.053 0.00 0.00 ATOM 1206 C PHE 74 4.613 33.403 8.265 1.000.00 0.396 9.82 4.00 ATOM 1207 O PHE 74 4.104 33.015 7.215 1.00 0.00−0.396 8.17 −17.40 ATOM 1208 CB PHE 74 6.341 34.989 9.108 1.00 0.00−0.106 12.77 4.00 ATOM 1209 HB1 PHE 74 7.048 34.314 8.625 1.00 0.000.053 0.00 0.00 ATOM 1210 HB2 PHE 74 6.202 34.716 10.154 1.00 0.00 0.0530.00 0.00 ATOM 1211 CG PHE 74 6.800 36.404 8.990 1.00 0.00 0.000 7.260.60 ATOM 1212 CD1 PHE 74 7.451 36.835 7.857 1.00 0.00 −0.127 10.80 0.60ATOM 1213 HD1 PHE 74 7.630 36.136 7.039 1.00 0.00 0.127 0.00 0.00 ATOM1214 CD2 PHE 74 6.587 37.297 10.015 1.00 0.00 −0.127 10.80 0.60 ATOM1215 HD2 PHE 74 6.076 36.967 10.920 1.00 0.00 0.127 0.00 0.00 ATOM 1216CE1 PHE 74 7.878 38.137 7.745 1.00 0.00 −0.127 10.80 0.60 ATOM 1217 HE1PHE 74 8.391 38.466 6.841 1.00 0.00 0.127 0.00 0.00 ATOM 1218 CE2 PHE 747.012 38.601 9.909 1.00 0.00 −0.127 10.80 0.60 ATOM 1219 HE2 PHE 746.836 39.299 10.727 1.00 0.00 0.127 0.00 0.00 ATOM 1220 CZ PHE 74 7.65839.023 8.772 1.00 0.00 −0.127 10.80 0.60 ATOM 1221 HZ PHE 74 7.99440.056 8.685 1.00 0.00 0.127 0.00 0.00 ATOM 1222 N PRO 75 4.854 32.5839.275 1.00 0.00 −0.422 9.00 −17.40 ATOM 1223 CA PRO 75 4.639 31.1569.167 1.00 0.00 0.158 9.40 4.00 ATOM 1224 HA PRO 75 5.366 30.674 8.5131.00 0.00 0.053 0.00 0.00 ATOM 1225 CD PRO 75 4.661 33.025 10.652 1.000.00 0.105 12.77 4.00 ATOM 1226 HD1 PRO 75 3.865 33.769 10.617 1.00 0.000.053 0.00 0.00 ATOM 1227 HD2 PRO 75 5.617 33.442 10.968 1.00 0.00 0.0530.00 0.00 ATOM 1228 C PRO 75 3.289 30.822 8.614 1.00 0.00 0.396 9.824.00 ATOM 1229 O PRO 75 2.309 30.874 9.355 1.00 0.00 −0.396 8.17 −17.40ATOM 1230 CB PRO 75 4.785 30.606 10.581 1.00 0.00 −0.106 12.77 4.00 ATOM1231 HB1 PRO 75 5.823 30.359 10.803 1.00 0.00 0.053 0.00 0.00 ATOM 1232HB2 PRO 75 4.194 29.699 10.715 1.00 0.00 0.053 0.00 0.00 ATOM 1233 CGPRO 75 4.267 31.768 11.446 1.00 0.00 −0.106 12.77 4.00 ATOM 1234 HG1 PRO75 4.731 31.755 12.432 1.00 0.00 0.053 0.00 0.00 ATOM 1235 HG2 PRO 753.187 31.701 11.580 1.00 0.00 0.053 0.00 0.00 ATOM 1236 N ILE 76 3.22930.458 7.320 1.00 0.00 −0.650 9.00 −17.40 ATOM 1237 HN ILE 76 4.10230.416 6.775 1.00 0.00 0.440 0.00 0.00 ATOM 1238 CA ILE 76 1.996 30.1266.672 1.00 0.00 0.158 9.40 4.00 ATOM 1239 HA ILE 76 1.241 30.875 6.9111.00 0.00 0.053 0.00 0.00 ATOM 1240 C ILE 76 1.525 28.787 7.140 1.000.00 0.396 9.82 4.00 ATOM 1241 O ILE 76 0.331 28.573 7.345 1.00 0.00−0.396 8.17 −17.40 ATOM 1242 CB ILE 76 2.130 30.078 5.176 1.00 0.00−0.053 9.40 4.00 ATOM 1243 HB ILE 76 2.517 31.038 4.835 1.00 0.00 0.0530.00 0.00 ATOM 1244 CG1 ILE 76 0.747 29.957 4.515 1.00 0.00 −0.106 12.774.00 ATOM 1245 HG1 ILE 76 0.155 29.123 4.894 1.00 0.00 0.053 0.00 0.00ATOM 1246 HG1 ILE 76 0.793 29.806 3.436 1.00 0.00 0.053 0.00 0.00 ATOM1247 CG2 ILE 76 3.103 28.943 4.814 1.00 0.00 −0.159 16.15 4.00 ATOM 1248HG2 ILE 76 3.214 28.890 3.731 1.00 0.00 0.053 0.00 0.00 ATOM 1249 HG2ILE 76 4.074 29.136 5.269 1.00 0.00 0.053 0.00 0.00 ATOM 1250 HG2 ILE 762.711 27.995 5.184 1.00 0.00 0.053 0.00 0.00 ATOM 1251 CD1 ILE 76 −0.13131.193 4.710 1.00 0.00 −0.159 16.15 4.00 ATOM 1252 HD1 ILE 76 −1.09131.038 4.218 1.00 0.00 0.053 0.00 0.00 ATOM 1253 HD1 ILE 76 −0.29131.360 5.774 1.00 0.00 0.053 0.00 0.00 ATOM 1254 HD1 ILE 76 0.363 32.0624.276 1.00 0.00 0.053 0.00 0.00 ATOM 1255 N ALA 77 2.470 27.853 7.3431.00 0.00 −0.650 9.00 −17.40 ATOM 1256 HN ALA 77 3.461 28.117 7.255 1.000.00 0.440 0.00 0.00 ATOM 1257 CA ALA 77 2.139 26.500 7.678 1.00 0.000.158 9.40 4.00 ATOM 1258 HA ALA 77 1.508 26.066 6.901 1.00 0.00 0.0530.00 0.00 ATOM 1259 C ALA 77 1.402 26.460 8.979 1.00 0.00 0.396 9.824.00 ATOM 1260 O ALA 77 0.434 25.717 9.130 1.00 0.00 −0.396 8.17 −17.40ATOM 1261 CB ALA 77 3.385 25.613 7.805 1.00 0.00 −0.159 16.15 4.00 ATOM1262 HB1 ALA 77 3.083 24.596 8.059 1.00 0.00 0.053 0.00 0.00 ATOM 1263HB2 ALA 77 3.923 25.604 6.857 1.00 0.00 0.053 0.00 0.00 ATOM 1264 HB3ALA 77 4.033 26.006 8.587 1.00 0.00 0.053 0.00 0.00 ATOM 1265 N TYR 781.829 27.262 9.966 1.00 0.00 −0.650 9.00 −17.40 ATOM 1266 HN TYR 782.617 27.906 9.812 1.00 0.00 0.440 0.00 0.00 ATOM 1267 CA TYR 78 1.17027.207 11.237 1.00 0.00 0.158 9.40 4.00 ATOM 1268 HA TYR 78 1.201 26.18611.617 1.00 0.00 0.053 0.00 0.00 ATOM 1269 C TYR 78 −0.255 27.638 11.0781.00 0.00 0.396 9.82 4.00 ATOM 1270 O TYR 78 −1.158 27.067 11.688 1.000.00 −0.396 8.17 −17.40 ATOM 1271 CB TYR 78 1.819 28.120 12.289 1.000.00 −0.106 12.77 4.00 ATOM 1272 HB1 TYR 78 1.184 28.143 13.175 1.000.00 0.053 0.00 0.00 ATOM 1273 HB2 TYR 78 1.917 29.122 11.872 1.00 0.000.053 0.00 0.00 ATOM 1274 CG TYR 78 3.163 27.576 12.636 1.00 0.00 0.0007.26 0.60 ATOM 1275 CD1 TYR 78 4.266 27.877 11.870 1.00 0.00 −0.12710.80 0.60 ATOM 1276 HD1 TYR 78 4.157 28.519 10.996 1.00 0.00 0.127 0.000.00 ATOM 1277 CD2 TYR 78 3.317 26.762 13.735 1.00 0.00 −0.127 10.800.60 ATOM 1278 HD2 TYR 78 2.450 26.516 14.349 1.00 0.00 0.127 0.00 0.00ATOM 1279 CE1 TYR 78 5.503 27.374 12.197 1.00 0.00 −0.127 10.80 0.60ATOM 1280 HE1 TYR 78 6.370 27.620 11.584 1.00 0.00 0.127 0.00 0.00 ATOM1281 CE2 TYR 78 4.551 26.255 14.067 1.00 0.00 −0.127 10.80 0.60 ATOM1282 HE2 TYR 78 4.659 25.612 14.940 1.00 0.00 0.127 0.00 0.00 ATOM 1283CZ TYR 78 5.647 26.560 13.296 1.00 0.00 0.026 7.26 0.60 ATOM 1284 OH TYR78 6.915 26.040 13.635 1.00 0.00 −0.451 10.94 −17.40 ATOM 1285 HH TYR 786.866 25.591 14.560 1.00 0.00 0.424 0.00 0.00 ATOM 1286 N SER 79 −0.49728.677 10.263 1.00 0.00 −0.650 9.00 −17.40 ATOM 1287 HN SER 79 0.28129.128 9.762 1.00 0.00 0.440 0.00 0.00 ATOM 1288 CA SER 79 −1.835 29.15910.088 1.00 0.00 0.158 9.40 4.00 ATOM 1289 HA SER 79 −2.275 29.36711.062 1.00 0.00 0.053 0.00 0.00 ATOM 1290 C SER 79 −2.650 28.121 9.3831.00 0.00 0.396 9.82 4.00 ATOM 1291 O SER 79 −3.791 27.855 9.761 1.000.00 −0.396 8.17 −17.40 ATOM 1292 CB SER 79 −1.899 30.449 9.251 1.000.00 0.007 12.77 4.00 ATOM 1293 HB1 SER 79 −2.938 30.730 9.081 1.00 0.000.053 0.00 0.00 ATOM 1294 HB2 SER 79 −1.412 30.292 8.288 1.00 0.00 0.0530.00 0.00 ATOM 1295 OG SER 79 −1.240 31.504 9.936 1.00 0.00 −0.537 11.04−17.40 ATOM 1296 HG SER 79 −0.359 31.730 9.452 1.00 0.00 0.424 0.00 0.00ATOM 1297 N ILE 80 −2.070 27.484 8.349 1.00 0.00 −0.650 9.00 −17.40 ATOM1298 HN ILE 80 −1.080 27.665 8.129 1.00 0.00 0.440 0.00 0.00 ATOM 1299CA ILE 80 −2.815 26.555 7.550 1.00 0.00 0.158 9.40 4.00 ATOM 1300 HA ILE80 −3.697 27.045 7.140 1.00 0.00 0.053 0.00 0.00 ATOM 1301 C ILE 80−3.243 25.397 8.389 1.00 0.00 0.396 9.82 4.00 ATOM 1302 O ILE 80 −4.34824.890 8.223 1.00 0.00 −0.396 8.17 −17.40 ATOM 1303 CB ILE 80 −2.05326.034 6.359 1.00 0.00 −0.053 9.40 4.00 ATOM 1304 HB ILE 80 −1.61526.877 5.825 1.00 0.00 0.053 0.00 0.00 ATOM 1305 CG1 ILE 80 −3.01325.367 5.360 1.00 0.00 −0.106 12.77 4.00 ATOM 1306 HG1 ILE 80 −3.89225.970 5.134 1.00 0.00 0.053 0.00 0.00 ATOM 1307 HG1 ILE 80 −3.40324.410 5.706 1.00 0.00 0.053 0.00 0.00 ATOM 1308 CG2 ILE 80 −0.94825.090 6.853 1.00 0.00 −0.159 16.15 4.00 ATOM 1309 HG2 ILE 80 −0.38924.706 5.999 1.00 0.00 0.053 0.00 0.00 ATOM 1310 HG2 ILE 80 −0.27325.634 7.513 1.00 0.00 0.053 0.00 0.00 ATOM 1311 HG2 ILE 80 −1.39624.258 7.397 1.00 0.00 0.053 0.00 0.00 ATOM 1312 CD1 ILE 80 −2.37125.071 4.005 1.00 0.00 −0.159 16.15 4.00 ATOM 1313 HD1 ILE 80 −3.10424.601 3.349 1.00 0.00 0.053 0.00 0.00 ATOM 1314 HD1 ILE 80 −2.02626.001 3.554 1.00 0.00 0.053 0.00 0.00 ATOM 1315 HD1 ILE 80 −1.52424.398 4.142 1.00 0.00 0.053 0.00 0.00 ATOM 1316 N VAL 81 −2.390 24.9249.311 1.00 0.00 −0.650 9.00 −17.40 ATOM 1317 HN VAL 81 −1.463 25.3529.451 1.00 0.00 0.440 0.00 0.00 ATOM 1318 CA VAL 81 −2.815 23.801 10.0931.00 0.00 0.158 9.40 4.00 ATOM 1319 HA VAL 81 −3.109 22.995 9.420 1.000.00 0.053 0.00 0.00 ATOM 1320 C VAL 81 −3.976 24.214 10.940 1.00 0.000.396 9.82 4.00 ATOM 1321 O VAL 81 −4.930 23.457 11.113 1.00 0.00 −0.3968.17 −17.40 ATOM 1322 CB VAL 81 −1.746 23.252 10.997 1.00 0.00 −0.0539.40 4.00 ATOM 1323 HB VAL 81 −1.868 22.170 11.061 1.00 0.00 0.053 0.000.00 ATOM 1324 CG1 VAL 81 −0.373 23.601 10.399 1.00 0.00 −0.159 16.154.00 ATOM 1325 HG1 VAL 81 −0.414 23.209 11.043 1.00 0.00 0.053 0.00 0.00ATOM 1326 HG1 VAL 81 −0.284 23.157 9.407 1.00 0.00 0.053 0.00 0.00 ATOM1327 HG1 VAL 81 −0.274 24.683 10.322 1.00 0.00 0.053 0.00 0.00 ATOM 1328CG2 VAL 81 −1.956 23.799 12.416 1.00 0.00 −0.159 16.15 4.00 ATOM 1329HG2 VAL 81 −1.183 23.404 13.076 1.00 0.00 0.053 0.00 0.00 ATOM 1330 HG2VAL 81 −1.897 24.887 12.398 1.00 0.00 0.053 0.00 0.00 ATOM 1331 HG2 VAL81 −2.936 23.494 12.782 1.00 0.00 0.053 0.00 0.00 ATOM 1332 N VAL 82−3.929 25.436 11.505 1.00 0.00 −0.650 9.00 −17.40 ATOM 1333 HN VAL 82−3.137 26.065 11.308 1.00 0.00 0.440 0.00 0.00 ATOM 1334 CA VAL 82−4.984 25.859 12.382 1.00 0.00 0.158 9.40 4.00 ATOM 1335 HA VAL 82−5.043 25.173 13.227 1.00 0.00 0.053 0.00 0.00 ATOM 1336 C VAL 82 −6.27625.852 11.634 1.00 0.00 0.396 9.82 4.00 ATOM 1337 O VAL 82 −7.251 25.23912.066 1.00 0.00 −0.396 8.17 −17.40 ATOM 1338 CB VAL 82 −4.772 27.25312.888 1.00 0.00 −0.053 9.40 4.00 ATOM 1339 HB VAL 82 −4.713 27.92212.029 1.00 0.00 0.053 0.00 0.00 ATOM 1340 CG1 VAL 82 −5.961 27.62513.786 1.00 0.00 −0.159 16.15 4.00 ATOM 1341 HG1 VAL 82 −5.827 28.63714.166 1.00 0.00 0.053 0.00 0.00 ATOM 1342 HG1 VAL 82 −6.883 27.57313.208 1.00 0.00 0.053 0.00 0.00 ATOM 1343 HG1 VAL 82 −6.017 26.92814.622 1.00 0.00 0.053 0.00 0.00 ATOM 1344 CG2 VAL 82 −3.408 27.31513.594 1.00 0.00 −0.159 16.15 4.00 ATOM 1345 HG2 VAL 82 −3.237 28.32413.968 1.00 0.00 0.053 0.00 0.00 ATOM 1346 HG2 VAL 82 −3.397 26.61214.427 1.00 0.00 0.053 0.00 0.00 ATOM 1347 HG2 VAL 82 −2.620 27.05212.887 1.00 0.00 0.053 0.00 0.00 ATOM 1348 N HIS 83 −6.294 26.505 10.4621.00 0.00 −0.650 9.00 −17.40 ATOM 1349 HN HIS 83 −5.423 26.939 10.1231.00 0.00 0.440 0.00 0.00 ATOM 1350 CA HIS 83 −7.475 26.620 9.665 1.000.00 0.158 9.40 4.00 ATOM 1351 HA HIS 83 −8.257 27.052 10.288 1.00 0.000.053 0.00 0.00 ATOM 1352 C HIS 83 −7.851 25.252 9.206 1.00 0.00 0.3969.82 4.00 ATOM 1353 O HIS 83 −9.030 24.905 9.147 1.00 0.00 −0.396 8.17−17.40 ATOM 1354 CB HIS 83 −7.236 27.515 8.431 1.00 0.00 −0.106 12.774.00 ATOM 1355 HB1 HIS 83 −6.446 27.061 7.831 1.00 0.00 0.053 0.00 0.00ATOM 1356 HB2 HIS 83 −6.937 28.502 8.781 1.00 0.00 0.053 0.00 0.00 ATOM1357 CG HIS 83 −8.426 27.698 7.539 1.00 0.00 −0.050 7.26 0.60 ATOM 1358ND1 HIS 83 −8.576 27.085 6.316 1.00 0.00 0.207 9.25 −17.40 ATOM 1359 HD1HIS 83 −7.914 26.433 5.870 1.00 0.00 0.393 0.00 0.00 ATOM 1360 CD2 HIS83 −9.541 28.461 7.710 1.00 0.00 −0.177 10.80 0.60 ATOM 1361 HD2 HIS 83−9.740 29.081 8.583 1.00 0.00 0.127 0.00 0.00 ATOM 1362 CE1 HIS 83−9.763 27.503 5.810 1.00 0.00 −0.227 10.80 0.60 ATOM 1363 HE1 HIS 83−10.158 27.184 4.845 1.00 0.00 0.127 0.00 0.00 ATOM 1364 NE2 HIS 83−10.385 28.340 6.621 1.00 0.00 0.207 9.25 −17.40 ATOM 1365 HE2 HIS 83−11.295 28.799 6.475 1.00 0.00 0.393 0.00 0.00 ATOM 1366 N HIS 84 −6.81724.446 8.905 1.00 0.00 −0.650 9.00 −17.40 ATOM 1367 HN HIS 84 −5.87524.826 9.075 1.00 0.00 0.440 0.00 0.00 ATOM 1368 CA HIS 84 −6.880 23.1168.373 1.00 0.00 0.158 9.40 4.00 ATOM 1369 HA HIS 84 −7.038 23.156 7.2951.00 0.00 0.053 0.00 0.00 ATOM 1370 C HIS 84 −8.004 22.374 9.003 1.000.00 0.396 9.82 4.00 ATOM 1371 O HIS 84 −8.285 22.515 10.193 1.00 0.00−0.396 8.17 −17.40 ATOM 1372 CB HIS 84 −5.571 22.332 8.599 1.00 0.00−0.106 12.77 4.00 ATOM 1373 HB1 HIS 84 −4.900 22.958 9.187 1.00 0.000.053 0.00 0.00 ATOM 1374 HB2 HIS 84 −5.138 22.109 7.623 1.00 0.00 0.0530.00 0.00 ATOM 1375 CG HIS 84 −5.716 21.027 9.329 1.00 0.00 −0.050 7.260.60 ATOM 1376 ND1 HIS 84 −4.660 20.371 9.926 1.00 0.00 0.207 9.25−17.40 ATOM 1377 HD1 HIS 84 −3.677 20.680 9.945 1.00 0.00 0.393 0.000.00 ATOM 1378 CD2 HIS 84 −6.810 20.250 9.559 1.00 0.00 −0.177 10.800.60 ATOM 1379 HD2 HIS 84 −7.819 20.482 9.218 1.00 0.00 0.127 0.00 0.00ATOM 1380 CE1 HIS 84 −5.162 19.240 10.482 1.00 0.00 −0.227 10.80 0.60ATOM 1381 HE1 HIS 84 −4.561 18.511 11.027 1.00 0.00 0.127 0.00 0.00 ATOM1382 NE2 HIS 84 −6.463 19.124 10.286 1.00 0.00 0.207 9.25 −17.40 ATOM1383 HE2 HIS 84 −7.082 18.364 10.603 1.00 0.00 0.393 0.00 0.00 ATOM 1384N LYS 85 −8.699 21.562 8.189 1.00 0.00 −0.650 9.00 −17.40 ATOM 1385 HNLYS 85 −8.442 21.461 7.196 1.00 0.00 0.440 0.00 0.00 ATOM 1386 CA LYS 85−9.802 20.844 8.737 1.00 0.00 0.158 9.40 4.00 ATOM 1387 HA LYS 85−10.387 21.560 9.313 1.00 0.00 0.053 0.00 0.00 ATOM 1388 C LYS 85 −9.23219.772 9.593 1.00 0.00 0.396 9.82 4.00 ATOM 1389 O LYS 85 −8.834 18.7149.111 1.00 0.00 −0.396 8.17 −17.40 ATOM 1390 CB LYS 85 −10.702 20.1467.707 1.00 0.00 −0.106 12.77 4.00 ATOM 1391 HB1 LYS 85 −11.431 19.5508.255 1.00 0.00 0.053 0.00 0.00 ATOM 1392 HB2 LYS 85 −10.065 19.5167.085 1.00 0.00 0.053 0.00 0.00 ATOM 1393 CG LYS 85 −11.493 21.043 6.7581.00 0.00 −0.106 12.77 4.00 ATOM 1394 HG1 LYS 85 −10.848 21.683 6.1551.00 0.00 0.053 0.00 0.00 ATOM 1395 HG2 LYS 85 −12.177 21.707 7.285 1.000.00 0.053 0.00 0.00 ATOM 1396 CD LYS 85 −12.345 20.245 5.774 1.00 0.00−0.106 12.77 4.00 ATOM 1397 HD1 LYS 85 −11.880 19.314 5.446 1.00 0.000.053 0.00 0.00 ATOM 1398 HD2 LYS 85 −12.572 20.784 4.854 1.00 0.000.053 0.00 0.00 ATOM 1399 CE LYS 85 −13.702 19.831 6.334 1.00 0.00 0.09912.77 4.00 ATOM 1400 HE1 LYS 85 −13.573 19.289 7.271 1.00 0.00 0.0530.00 0.00 ATOM 1401 HE2 LYS 85 −14.220 19.185 5.625 1.00 0.00 0.053 0.000.00 ATOM 1402 NZ LYS 85 −14.538 21.027 6.587 1.00 0.00 −0.045 13.25−39.20 ATOM 1403 HZ1 LYS 85 −15.450 20.734 6.964 1.00 0.00 0.280 0.000.00 ATOM 1404 HZ2 LYS 85 −14.065 21.639 7.267 1.00 0.00 0.280 0.00 0.00ATOM 1405 HZ3 LYS 85 −14.680 21.540 5.705 1.00 0.00 0.280 0.00 0.00 ATOM1406 N ILE 86 −9.152 20.053 10.900 1.00 0.00 −0.650 9.00 −17.40 ATOM1407 HN ILE 86 −9.444 20.986 11.223 1.00 0.00 0.440 0.00 0.00 ATOM 1408CA ILE 86 −8.679 19.114 11.863 1.00 0.00 0.158 9.40 4.00 ATOM 1409 HAILE 86 −8.832 18.132 11.413 1.00 0.00 0.053 0.00 0.00 ATOM 1410 C ILE 86−9.510 19.336 13.078 1.00 0.00 0.396 9.82 4.00 ATOM 1411 O ILE 86 −9.99320.444 13.312 1.00 0.00 −0.396 8.17 −17.40 ATOM 1412 CB ILE 86 −7.23419.326 12.205 1.00 0.00 −0.053 9.40 4.00 ATOM 1413 HB ILE 86 −6.63318.994 11.357 1.00 0.00 0.053 0.00 0.00 ATOM 1414 CG1 ILE 86 −6.78818.379 13.331 1.00 0.00 −0.106 12.77 4.00 ATOM 1415 HG1 ILE 86 −7.05417.337 13.152 1.00 0.00 0.053 0.00 0.00 ATOM 1416 HG1 ILE 86 −7.22218.623 14.300 1.00 0.00 0.053 0.00 0.00 ATOM 1417 CG2 ILE 86 −7.02220.822 12.472 1.00 0.00 −0.159 16.15 4.00 ATOM 1418 HG2 ILE 86 −5.97621.002 12.723 1.00 0.00 0.053 0.00 0.00 ATOM 1419 HG2 ILE 86 −7.28421.391 11.580 1.00 0.00 0.053 0.00 0.00 ATOM 1420 HG2 ILE 86 −7.65421.136 13.302 1.00 0.00 0.053 0.00 0.00 ATOM 1421 CD1 ILE 86 −5.27818.374 13.557 1.00 0.00 −0.159 16.15 4.00 ATOM 1422 HD1 ILE 86 −5.03317.684 14.365 1.00 0.00 0.053 0.00 0.00 ATOM 1423 HD1 ILE 86 −4.77418.056 12.644 1.00 0.00 0.053 0.00 0.00 ATOM 1424 HD1 ILE 86 −4.94619.377 13.823 1.00 0.00 0.053 0.00 0.00 ATOM 1425 N GLU 87 −9.731 18.27613.875 1.00 0.00 −0.650 9.00 −17.40 ATOM 1426 HN GLU 87 −9.339 17.34813.657 1.00 0.00 0.440 0.00 0.00 ATOM 1427 CA GLU 87 −10.532 18.49315.036 1.00 0.00 0.158 9.40 4.00 ATOM 1428 HA GLU 87 −11.492 18.87614.692 1.00 0.00 0.053 0.00 0.00 ATOM 1429 C GLU 87 −9.814 19.478 15.8791.00 0.00 0.396 9.82 4.00 ATOM 1430 O GLU 87 −10.377 20.470 16.339 1.000.00 −0.396 8.17 −17.40 ATOM 1431 CB GLU 87 −10.698 17.282 15.963 1.000.00 −0.106 12.77 4.00 ATOM 1432 HB1 GLU 87 −9.729 16.946 16.334 1.000.00 0.053 0.00 0.00 ATOM 1433 HB2 GLU 87 −11.166 16.453 15.431 1.000.00 0.053 0.00 0.00 ATOM 1434 CG GLU 87 −11.577 17.640 17.167 1.00 0.00−0.106 12.77 4.00 ATOM 1435 HG1 GLU 87 −12.628 17.543 16.896 1.00 0.000.053 0.00 0.00 ATOM 1436 HG2 GLU 87 −11.378 18.666 17.475 1.00 0.000.053 0.00 0.00 ATOM 1437 CD GLU 87 −11.269 16.700 18.326 1.00 0.000.399 9.82 4.00 ATOM 1438 OE1 GLU 87 −10.462 15.754 18.132 1.00 0.00−0.396 8.17 −18.95 ATOM 1439 OE2 GLU 87 −11.831 16.924 19.430 1.00 0.00−0.427 8.17 −18.95 ATOM 1441 N MET 88 −8.517 19.230 16.103 1.00 0.00−0.650 9.00 −17.40 ATOM 1442 HN MET 88 −8.034 18.435 15.659 1.00 0.000.440 0.00 0.00 ATOM 1443 CA MET 88 −7.840 20.117 16.983 1.00 0.00 0.1589.40 4.00 ATOM 1444 HA MET 88 −8.363 20.130 17.939 1.00 0.00 0.053 0.000.00 ATOM 1445 C MET 88 −7.836 21.477 16.383 1.00 0.00 0.396 9.82 4.00ATOM 1446 O MET 88 −8.324 22.426 16.996 1.00 0.00 −0.396 8.17 −17.40ATOM 1447 CB MET 88 −6.386 19.710 17.261 1.00 0.00 −0.106 12.77 4.00ATOM 1448 HB1 MET 88 −5.738 19.871 16.399 1.00 0.00 0.053 0.00 0.00 ATOM1449 HB2 MET 88 −6.293 18.656 17.523 1.00 0.00 0.053 0.00 0.00 ATOM 1450CG MET 88 −5.773 20.499 18.417 1.00 0.00 −0.041 12.77 4.00 ATOM 1451 HG1MET 88 −6.410 20.370 19.292 1.00 0.00 0.053 0.00 0.00 ATOM 1452 HG2 MET88 −5.724 21.548 18.125 1.00 0.00 0.053 0.00 0.00 ATOM 1453 SD MET 88−4.097 19.985 18.883 1.00 0.00 −0.130 16.39 −6.40 ATOM 1454 CE MET 88−4.082 20.930 20.434 1.00 0.00 −0.094 16.15 4.00 ATOM 1455 HE1 MET 88−3.127 20.784 20.939 1.00 0.00 0.053 0.00 0.00 ATOM 1456 HE2 MET 88−4.219 21.989 20.216 1.00 0.00 0.053 0.00 0.00 ATOM 1457 HE3 MET 88−4.890 20.584 21.078 1.00 0.00 0.053 0.00 0.00 ATOM 1458 N LEU 89 −7.30921.623 15.154 1.00 0.00 −0.650 9.00 −17.40 ATOM 1459 HN LEU 89 −6.99120.839 14.566 1.00 0.00 0.440 0.00 0.00 ATOM 1460 CA LEU 89 −7.24322.984 14.765 1.00 0.00 0.158 9.40 4.00 ATOM 1461 HA LEU 89 −6.80523.554 15.584 1.00 0.00 0.053 0.00 0.00 ATOM 1462 C LEU 89 −8.576 23.59414.444 1.00 0.00 0.396 9.82 4.00 ATOM 1463 O LEU 89 −8.964 24.519 15.1451.00 0.00 −0.396 8.17 −17.40 ATOM 1464 CB LEU 89 −6.109 23.308 13.7691.00 0.00 −0.106 12.77 4.00 ATOM 1465 HB1 LEU 89 −6.197 24.353 13.4741.00 0.00 0.053 0.00 0.00 ATOM 1466 HB2 LEU 89 −6.215 22.656 12.901 1.000.00 0.053 0.00 0.00 ATOM 1467 CG LEU 89 −4.748 23.055 14.475 1.00 0.00−0.053 9.40 4.00 ATOM 1468 HG LEU 89 −4.705 23.557 15.441 1.00 0.000.053 0.00 0.00 ATOM 1469 CD1 LEU 89 −4.518 21.556 14.719 1.00 0.00−0.159 16.15 4.00 ATOM 1470 HD1 LEU 89 −3.557 21.411 15.214 1.00 0.000.053 0.00 0.00 ATOM 1471 HD1 LEU 89 −5.314 21.163 15.350 1.00 0.000.053 0.00 0.00 ATOM 1472 HD1 LEU 89 −4.517 21.028 13.765 1.00 0.000.053 0.00 0.00 ATOM 1473 CD2 LEU 89 −3.544 23.728 13.804 1.00 0.00−0.159 16.15 4.00 ATOM 1474 HD2 LEU 89 −2.638 23.496 14.364 1.00 0.000.053 0.00 0.00 ATOM 1475 HD2 LEU 89 −3.442 23.358 12.783 1.00 0.000.053 0.00 0.00 ATOM 1476 HD2 LEU 89 −3.693 24.807 13.786 1.00 0.000.053 0.00 0.00 ATOM 1477 N ASP 90 −9.399 23.087 13.502 1.00 0.00 −0.6509.00 −17.40 ATOM 1478 HN ASP 90 −9.222 22.212 12.987 1.00 0.00 0.4400.00 0.00 ATOM 1479 CA ASP 90 −10.555 23.924 13.307 1.00 0.00 0.158 9.404.00 ATOM 1480 HA ASP 90 −11.000 24.273 14.238 1.00 0.00 0.053 0.00 0.00ATOM 1481 C ASP 90 −11.653 23.252 12.581 1.00 0.00 0.396 9.82 4.00 ATOM1482 O ASP 90 −12.629 22.789 13.169 1.00 0.00 −0.396 8.17 −17.40 ATOM1483 CB ASP 90 −10.305 25.181 12.452 1.00 0.00 −0.336 12.77 4.00 ATOM1484 HB1 ASP 90 −11.213 25.510 11.948 1.00 0.00 0.053 0.00 0.00 ATOM1485 HB2 ASP 90 −9.555 24.999 11.681 1.00 0.00 0.053 0.00 0.00 ATOM 1486CG ASP 90 −9.812 26.339 13.295 1.00 0.00 0.297 9.82 4.00 ATOM 1487 OD1ASP 90 −10.432 26.555 14.368 1.00 0.00 −0.534 8.17 −18.95 ATOM 1488 OD2ASP 90 −8.852 27.041 12.878 1.00 0.00 −0.534 8.17 −18.95 ATOM 1489 N ARG91 −11.508 23.231 11.251 1.00 0.00 −0.650 9.00 −17.40 ATOM 1490 HN ARG91 −10.596 23.497 10.852 1.00 0.00 0.440 0.00 0.00 ATOM 1491 CA ARG 91−12.556 22.857 10.359 1.00 0.00 0.158 9.40 4.00 ATOM 1492 HA ARG 91−13.431 23.501 10.431 1.00 0.00 0.053 0.00 0.00 ATOM 1493 C ARG 91−13.059 21.474 10.592 1.00 0.00 0.396 9.82 4.00 ATOM 1494 O ARG 91−14.265 21.280 10.702 1.00 0.00 −0.396 8.17 −17.40 ATOM 1495 CB ARG 91−12.110 22.979 8.895 1.00 0.00 −0.106 12.77 4.00 ATOM 1496 HB1 ARG 91−12.758 22.418 8.221 1.00 0.00 0.053 0.00 0.00 ATOM 1497 HB2 ARG 91−11.098 22.603 8.742 1.00 0.00 0.053 0.00 0.00 ATOM 1498 CG ARG 91−12.119 24.424 8.412 1.00 0.00 −0.106 12.77 4.00 ATOM 1499 HG1 ARG 91−11.348 24.586 7.658 1.00 0.00 0.053 0.00 0.00 ATOM 1500 HG2 ARG 91−11.933 25.110 9.237 1.00 0.00 0.053 0.00 0.00 ATOM 1501 CD ARG 91−13.466 24.782 7.794 1.00 0.00 0.374 12.77 4.00 ATOM 1502 HD1 ARG 91−14.236 24.660 8.555 1.00 0.00 0.053 0.00 0.00 ATOM 1503 HD2 ARG 91−13.648 24.110 6.955 1.00 0.00 0.053 0.00 0.00 ATOM 1504 NE ARG 91−13.408 26.191 7.331 1.00 0.00 −0.819 9.00 −24.67 ATOM 1505 HE ARG 91−12.585 26.779 7.525 1.00 0.00 0.407 0.00 0.00 ATOM 1506 CZ ARG 91−14.476 26.683 6.641 1.00 0.00 0.796 6.95 4.00 ATOM 1507 NH1 ARG 91−15.554 25.881 6.402 1.00 0.00 −0.746 9.00 −24.67 ATOM 1508 HH1 ARG 91−16.363 26.247 5.881 1.00 0.00 0.407 0.00 0.00 ATOM 1509 HH1 ARG 91−15.558 24.908 6.742 1.00 0.00 0.407 0.00 0.00 ATOM 1510 NH2 ARG 91−14.470 27.975 6.200 1.00 0.00 −0.746 9.00 −24.67 ATOM 1511 HH2 ARG 91−15.277 28.345 5.678 1.00 0.00 0.407 0.00 0.00 ATOM 1512 HH2 ARG 91−13.657 28.579 6.388 1.00 0.00 0.407 0.00 0.00 ATOM 1513 N LEU 92−12.191 20.458 10.694 1.00 0.00 −0.650 9.00 −17.40 ATOM 1514 HN LEU 92−11.169 20.588 10.695 1.00 0.00 0.440 0.00 0.00 ATOM 1515 CA LEU 92−12.816 19.177 10.800 1.00 0.00 0.158 9.40 4.00 ATOM 1516 HA LEU 92−13.545 19.006 10.008 1.00 0.00 0.053 0.00 0.00 ATOM 1517 C LEU 92−13.540 19.009 12.084 1.00 0.00 0.396 9.82 4.00 ATOM 1518 O LEU 92−14.591 18.370 12.102 1.00 0.00 −0.396 8.17 −17.40 ATOM 1519 CB LEU 92−11.955 17.931 10.520 1.00 0.00 −0.106 12.77 4.00 ATOM 1520 HB1 LEU 92−11.105 17.879 11.200 1.00 0.00 0.053 0.00 0.00 ATOM 1521 HB2 LEU 92−11.565 17.943 9.502 1.00 0.00 0.053 0.00 0.00 ATOM 1522 CG LEU 92−12.783 16.627 10.695 1.00 0.00 −0.053 9.40 4.00 ATOM 1523 HG LEU 92−13.816 16.764 10.377 1.00 0.00 0.053 0.00 0.00 ATOM 1524 CD1 LEU 92−12.201 15.479 9.870 1.00 0.00 −0.159 16.15 4.00 ATOM 1525 HD1 LEU 92−12.804 14.583 10.016 1.00 0.00 0.053 0.00 0.00 ATOM 1526 HD1 LEU 92−12.205 15.750 8.814 1.00 0.00 0.053 0.00 0.00 ATOM 1527 HD1 LEU 92−11.177 15.283 10.190 1.00 0.00 0.053 0.00 0.00 ATOM 1528 CD2 LEU 92−12.866 16.169 12.166 1.00 0.00 −0.159 16.15 4.00 ATOM 1529 HD2 LEU 92−13.455 15.254 12.229 1.00 0.00 0.053 0.00 0.00 ATOM 1530 HD2 LEU 92−11.861 15.980 12.545 1.00 0.00 0.053 0.00 0.00 ATOM 1531 HD2 LEU 92−13.339 16.948 12.763 1.00 0.00 0.053 0.00 0.00 ATOM 1532 N LEU 93−13.017 19.556 13.191 1.00 0.00 −0.650 9.00 −17.40 ATOM 1533 HN LEU 93−12.165 20.133 13.142 1.00 0.00 0.440 0.00 0.00 ATOM 1534 CA LEU 93−13.673 19.316 14.444 1.00 0.00 0.158 9.40 4.00 ATOM 1535 HA LEU 93−13.691 18.238 14.606 1.00 0.00 0.053 0.00 0.00 ATOM 1536 C LEU 93−15.047 19.868 14.345 1.00 0.00 0.396 9.82 4.00 ATOM 1537 O LEU 93−16.023 19.224 14.733 1.00 0.00 −0.396 8.17 −17.40 ATOM 1538 CB LEU 93−12.962 20.049 15.595 1.00 0.00 −0.106 12.77 4.00 ATOM 1539 HB1 LEU 93−13.013 21.116 15.379 1.00 0.00 0.053 0.00 0.00 ATOM 1540 HB2 LEU 93−11.931 19.693 15.617 1.00 0.00 0.053 0.00 0.00 ATOM 1541 CG LEU 93−13.510 19.873 17.030 1.00 0.00 −0.053 9.40 4.00 ATOM 1542 HG LEU 93−13.616 18.814 17.265 1.00 0.00 0.053 0.00 0.00 ATOM 1543 CD1 LEU 93−12.548 20.511 18.049 1.00 0.00 −0.159 16.15 4.00 ATOM 1544 HD1 LEU 93−12.945 20.380 19.055 1.00 0.00 0.053 0.00 0.00 ATOM 1545 HD1 LEU 93−11.572 20.030 17.978 1.00 0.00 0.053 0.00 0.00 ATOM 1546 HD1 LEU 93−12.444 21.574 17.835 1.00 0.00 0.053 0.00 0.00 ATOM 1547 CD2 LEU 93−14.924 20.449 17.207 1.00 0.00 −0.159 16.15 4.00 ATOM 1548 HD2 LEU 93−15.253 20.295 18.234 1.00 0.00 0.053 0.00 0.00 ATOM 1549 HD2 LEU 93−14.912 21.516 16.985 1.00 0.00 0.053 0.00 0.00 ATOM 1550 HD2 LEU 93−15.610 19.944 16.526 1.00 0.00 0.053 0.00 0.00 ATOM 1551 N ARG 94−15.136 21.098 13.826 1.00 0.00 −0.650 9.00 −17.40 ATOM 1552 HN ARG 94−14.276 21.575 13.517 1.00 0.00 0.440 0.00 0.00 ATOM 1553 CA ARG 94−16.388 21.766 13.688 1.00 0.00 0.158 9.40 4.00 ATOM 1554 HA ARG 94−16.858 21.773 14.671 1.00 0.00 0.053 0.00 0.00 ATOM 1555 C ARG 94−17.191 20.995 12.700 1.00 0.00 0.396 9.82 4.00 ATOM 1556 O ARG 94−18.409 20.883 12.821 1.00 0.00 −0.396 8.17 −17.40 ATOM 1557 CB ARG 94−16.204 23.205 13.181 1.00 0.00 −0.106 12.77 4.00 ATOM 1558 HB1 ARG 94−17.163 23.706 13.053 1.00 0.00 0.053 0.00 0.00 ATOM 1559 HB2 ARG 94−15.692 23.224 12.218 1.00 0.00 0.053 0.00 0.00 ATOM 1560 CG ARG 94−15.375 24.039 14.160 1.00 0.00 −0.106 12.77 4.00 ATOM 1561 HG1 ARG 94−14.677 24.647 13.584 1.00 0.00 0.053 0.00 0.00 ATOM 1562 HG2 ARG 94−14.837 23.357 14.819 1.00 0.00 0.053 0.00 0.00 ATOM 1563 CD ARG 94−16.193 24.984 15.041 1.00 0.00 0.374 12.77 4.00 ATOM 1564 HD1 ARG 94−15.691 25.052 16.006 1.00 0.00 0.053 0.00 0.00 ATOM 1565 HD2 ARG 94−17.191 24.558 15.144 1.00 0.00 0.053 0.00 0.00 ATOM 1566 NE ARG 94−16.239 26.307 14.362 1.00 0.00 −0.819 9.00 −24.67 ATOM 1567 HE ARG 94−16.878 26.467 13.570 1.00 0.00 0.407 0.00 0.00 ATOM 1568 CZ ARG 94−15.420 27.303 14.805 1.00 0.00 0.796 6.95 4.00 ATOM 1569 NH1 ARG 94−14.626 27.078 15.893 1.00 0.00 −0.746 9.00 −24.67 ATOM 1570 HH1 ARG 94−14.002 27.821 16.238 1.00 0.00 0.407 0.00 0.00 ATOM 1571 HH1 ARG 94−14.650 26.164 16.368 1.00 0.00 0.407 0.00 0.00 ATOM 1572 NH2 ARG 94−15.421 28.523 14.191 1.00 0.00 −0.746 9.00 −24.67 ATOM 1573 HH2 ARG 94−14.799 29.271 14.530 1.00 0.00 0.407 0.00 0.00 ATOM 1574 HH2 ARG 94−16.042 28.695 13.388 1.00 0.00 0.407 0.00 0.00 ATOM 1575 N ALA 95−16.528 20.440 11.680 1.00 0.00 −0.650 9.00 −17.40 ATOM 1576 HN ALA 95−15.506 20.544 11.602 1.00 0.00 0.440 0.00 0.00 ATOM 1577 CA ALA 95−17.255 19.703 10.703 1.00 0.00 0.158 9.40 4.00 ATOM 1578 HA ALA 95−18.019 20.339 10.257 1.00 0.00 0.053 0.00 0.00 ATOM 1579 C ALA 95−17.908 18.526 11.346 1.00 0.00 0.396 9.82 4.00 ATOM 1580 O ALA 95−19.133 18.402 11.333 1.00 0.00 −0.396 8.17 −17.40 ATOM 1581 CB ALA 95−16.337 19.153 9.608 1.00 0.00 −0.159 16.15 4.00 ATOM 1582 HB1 ALA 95−16.929 18.596 8.881 1.00 0.00 0.053 0.00 0.00 ATOM 1583 HB2 ALA 95−15.832 19.979 9.107 1.00 0.00 0.053 0.00 0.00 ATOM 1584 HB3 ALA 95−15.594 18.490 10.054 1.00 0.00 0.053 0.00 0.00 ATOM 1585 N ILE 96−17.109 17.637 11.965 1.00 0.00 −0.650 9.00 −17.40 ATOM 1586 HN ILE 96−16.094 17.794 12.047 1.00 0.00 0.440 0.00 0.00 ATOM 1587 CA ILE 96−17.725 16.468 12.502 1.00 0.00 0.158 9.40 4.00 ATOM 1588 HA ILE 96−18.342 15.982 11.746 1.00 0.00 0.053 0.00 0.00 ATOM 1589 C ILE 96−18.585 16.821 13.658 1.00 0.00 0.396 9.82 4.00 ATOM 1590 O ILE 96−19.729 16.375 13.729 1.00 0.00 −0.396 8.17 −17.40 ATOM 1591 CB ILE 96−16.770 15.390 12.900 1.00 0.00 −0.053 9.40 4.00 ATOM 1592 HB ILE 96−15.944 15.850 13.443 1.00 0.00 0.053 0.00 0.00 ATOM 1593 CG1 ILE 96−16.195 14.755 11.624 1.00 0.00 −0.106 12.77 4.00 ATOM 1594 HG1 ILE 96−15.698 15.536 11.048 1.00 0.00 0.053 0.00 0.00 ATOM 1595 HG1 ILE 96−17.019 14.323 11.056 1.00 0.00 0.053 0.00 0.00 ATOM 1596 CG2 ILE 96−17.520 14.391 13.795 1.00 0.00 −0.159 16.15 4.00 ATOM 1597 HG2 ILE 96−16.841 13.593 14.098 1.00 0.00 0.053 0.00 0.00 ATOM 1598 HG2 ILE 96−17.894 14.905 14.680 1.00 0.00 0.053 0.00 0.00 ATOM 1599 HG2 ILE 96−18.357 13.964 13.242 1.00 0.00 0.053 0.00 0.00 ATOM 1600 CD1 ILE 96−15.178 13.649 11.869 1.00 0.00 −0.159 16.15 4.00 ATOM 1601 HD1 ILE 96−14.826 13.259 10.913 1.00 0.00 0.053 0.00 0.00 ATOM 1602 HD1 ILE 96−14.333 14.048 12.430 1.00 0.00 0.053 0.00 0.00 ATOM 1603 HD1 ILE 96−15.644 12.845 12.438 1.00 0.00 0.053 0.00 0.00 ATOM 1604 N TYR 97−18.101 17.641 14.611 1.00 0.00 −0.650 9.00 −17.40 ATOM 1605 HN TYR 97−17.170 18.083 14.614 1.00 0.00 0.440 0.00 0.00 ATOM 1606 CA TYR 97−19.100 17.787 15.609 1.00 0.00 0.158 9.40 4.00 ATOM 1607 HA TYR 97−20.023 17.342 15.237 1.00 0.00 0.053 0.00 0.00 ATOM 1608 C TYR 97−19.393 19.195 15.976 1.00 0.00 0.396 9.82 4.00 ATOM 1609 O TYR 97−19.384 19.554 17.155 1.00 0.00 −0.396 8.17 −17.40 ATOM 1610 CB TYR 97−18.921 16.914 16.868 1.00 0.00 −0.106 12.77 4.00 ATOM 1611 HB1 TYR 97−18.666 15.876 16.649 1.00 0.00 0.053 0.00 0.00 ATOM 1612 HB2 TYR 97−19.812 16.858 17.493 1.00 0.00 0.053 0.00 0.00 ATOM 1613 CG TYR 97−17.847 17.388 17.775 1.00 0.00 0.000 7.26 0.60 ATOM 1614 CD1 TYR 97−16.514 17.320 17.452 1.00 0.00 −0.127 10.80 0.60 ATOM 1615 HD1 TYR 97−16.205 16.913 16.488 1.00 0.00 0.127 0.00 0.00 ATOM 1616 CD2 TYR 97−18.217 17.877 19.003 1.00 0.00 −0.127 10.80 0.60 ATOM 1617 HD2 TYR 97−19.273 17.913 19.267 1.00 0.00 0.127 0.00 0.00 ATOM 1618 CE1 TYR 97−15.569 17.765 18.345 1.00 0.00 −0.127 10.80 0.60 ATOM 1619 HE1 TYR 97−14.512 17.724 18.081 1.00 0.00 0.127 0.00 0.00 ATOM 1620 CE2 TYR 97−17.282 18.321 19.903 1.00 0.00 −0.127 10.80 0.60 ATOM 1621 HE2 TYR 97−17.591 18.715 20.870 1.00 0.00 0.127 0.00 0.00 ATOM 1622 CZ TYR 97−15.951 18.262 19.570 1.00 0.00 0.026 7.26 0.60 ATOM 1623 OH TYR 97−14.976 18.717 20.483 1.00 0.00 −0.451 10.94 −17.40 ATOM 1624 HH TYR 97−14.425 19.472 20.050 1.00 0.00 0.424 0.00 0.00 ATOM 1625 N MET 98−19.659 20.055 14.974 1.00 0.00 −0.650 9.00 −17.40 ATOM 1626 HN MET 98−19.406 19.908 13.986 1.00 0.00 0.440 0.00 0.00 ATOM 1627 CA MET 98−20.337 21.192 15.480 1.00 0.00 0.158 9.40 4.00 ATOM 1628 HA MET 98−19.879 21.619 16.372 1.00 0.00 0.053 0.00 0.00 ATOM 1629 C MET 98−21.570 20.420 15.683 1.00 0.00 0.396 9.82 4.00 ATOM 1630 O MET 98−22.221 20.066 14.701 1.00 0.00 −0.396 8.17 −17.40 ATOM 1631 CB MET 98−20.624 22.327 14.481 1.00 0.00 −0.106 12.77 4.00 ATOM 1632 HB1 MET 98−21.295 22.015 13.680 1.00 0.00 0.053 0.00 0.00 ATOM 1633 HB2 MET 98−19.718 22.693 13.998 1.00 0.00 0.053 0.00 0.00 ATOM 1634 CG MET 98−21.281 23.542 15.150 1.00 0.00 −0.041 12.77 4.00 ATOM 1635 HG1 MET 98−20.623 23.884 15.948 1.00 0.00 0.053 0.00 0.00 ATOM 1636 HG2 MET 98−22.245 23.227 15.549 1.00 0.00 0.053 0.00 0.00 ATOM 1637 SD MET 98−21.587 24.962 14.054 1.00 0.00 −0.130 16.39 −6.40 ATOM 1638 CE MET 98−19.832 25.393 13.879 1.00 0.00 −0.094 16.15 4.00 ATOM 1639 HE1 MET 98−19.734 26.264 13.231 1.00 0.00 0.053 0.00 0.00 ATOM 1640 HE2 MET 98−19.413 25.621 14.859 1.00 0.00 0.053 0.00 0.00 ATOM 1641 HE3 MET 98−19.292 24.552 13.441 1.00 0.00 0.053 0.00 0.00 ATOM 1642 N PRO 99−21.869 20.163 16.924 1.00 0.00 −0.422 9.00 −17.40 ATOM 1643 CA PRO 99−22.771 19.112 17.318 1.00 0.00 0.158 9.40 4.00 ATOM 1644 HA PRO 99−22.323 18.118 17.286 1.00 0.00 0.053 0.00 0.00 ATOM 1645 CD PRO 99−21.854 21.240 17.900 1.00 0.00 0.105 12.77 4.00 ATOM 1646 HD1 PRO 99−22.029 22.150 17.327 1.00 0.00 0.053 0.00 0.00 ATOM 1647 HD2 PRO 99−20.864 21.202 18.356 1.00 0.00 0.053 0.00 0.00 ATOM 1648 C PRO 99−23.980 19.017 16.465 1.00 0.00 0.396 9.82 4.00 ATOM 1649 O PRO 99−24.463 17.900 16.286 1.00 0.00 −0.396 8.17 −17.40 ATOM 1650 CD PRO 99−23.152 19.390 18.768 1.00 0.00 −0.106 12.77 4.00 ATOM 1651 HB1 PRO 99−22.494 18.857 19.455 1.00 0.00 0.053 0.00 0.00 ATOM 1652 HB2 PRO 99−24.174 19.073 18.972 1.00 0.00 0.053 0.00 0.00 ATOM 1653 CG PRO 99−22.990 20.913 18.885 1.00 0.00 −0.106 12.77 4.00 ATOM 1654 HG1 PRO 99−22.731 21.199 19.904 1.00 0.00 0.053 0.00 0.00 ATOM 1655 HG2 PRO 99−23.914 21.424 18.615 1.00 0.00 0.053 0.00 0.00 ATOM 1656 N GLN 100−24.520 20.135 15.947 1.00 0.00 −0.650 9.00 −17.40 ATOM 1657 HN GLN 100−24.187 21.084 16.168 1.00 0.00 0.440 0.00 0.00 ATOM 1658 CA GLN 100−25.605 19.864 15.056 1.00 0.00 0.158 9.40 4.00 ATOM 1659 HA GLN 100−26.143 19.023 15.492 1.00 0.00 0.053 0.00 0.00 ATOM 1660 C GLN 100−24.977 19.533 13.741 1.00 0.00 0.396 9.82 4.00 ATOM 1661 O GLN 100−24.377 20.385 13.094 1.00 0.00 −0.396 8.17 −17.40 ATOM 1662 CB GLN 100−26.671 20.978 14.860 1.00 0.00 −0.106 12.77 4.00 ATOM 1663 HB1 GLN 100−27.029 21.273 15.846 1.00 0.00 0.053 0.00 0.00 ATOM 1664 HB2 GLN 100−27.479 20.563 14.257 1.00 0.00 0.053 0.00 0.00 ATOM 1665 CG GLN 100−26.198 22.249 14.158 1.00 0.00 −0.106 12.77 4.00 ATOM 1666 HG1 GLN 100−25.587 21.956 13.304 1.00 0.00 0.053 0.00 0.00 ATOM 1667 HG2 GLN 100−25.614 22.831 14.870 1.00 0.00 0.053 0.00 0.00 ATOM 1668 CD GLN 100−27.427 23.023 13.704 1.00 0.00 0.396 9.82 4.00 ATOM 1669 OE1 GLN 100−27.352 24.224 13.453 1.00 0.00 −0.396 8.17 −17.40 ATOM 1670 NE2 GLN 100−28.583 22.314 13.579 1.00 0.00 −0.879 13.25 −17.40 ATOM 1671 HE2 GLN100 −28.596 21.308 13.801 1.00 0.00 0.440 0.00 0.00 ATOM 1672 HE2 GLN100 −29.443 22.783 13.262 1.00 0.00 0.440 0.00 0.00 ATOM 1673 N ASN 101−25.087 18.255 13.337 1.00 0.00 −0.650 9.00 −17.40 ATOM 1674 HN ASN 101−25.644 17.627 13.933 1.00 0.00 0.440 0.00 0.00 ATOM 1675 CA ASN 101−24.504 17.675 12.155 1.00 0.00 0.158 9.40 4.00 ATOM 1676 HA ASN 101−25.087 17.919 11.267 1.00 0.00 0.053 0.00 0.00 ATOM 1677 C ASN 101−24.531 16.227 12.454 1.00 0.00 0.396 9.82 4.00 ATOM 1678 O ASN 101−25.536 15.562 12.216 1.00 0.00 −0.396 8.17 −17.40 ATOM 1679 CB ASN 101−23.016 18.027 11.940 1.00 0.00 −0.106 12.77 4.00 ATOM 1680 HB1 ASN 101−22.478 17.767 12.852 1.00 0.00 0.053 0.00 0.00 ATOM 1681 HB2 ASN 101−22.954 19.096 11.737 1.00 0.00 0.053 0.00 0.00 ATOM 1682 CG ASN 101−22.520 17.223 10.771 1.00 0.00 0.396 9.82 4.00 ATOM 1683 OD1 ASN 101−23.202 17.163 9.758 1.00 0.00 −0.396 8.17 −17.40 ATOM 1684 ND2 ASN 101−21.325 16.573 10.903 1.00 0.00 −0.879 13.25 −17.40 ATOM 1685 HD2 ASN101 −20.787 16.655 11.777 1.00 0.00 0.440 0.00 0.00 ATOM 1686 HD2 ASN101 −20.961 16.000 10.127 1.00 0.00 0.440 0.00 0.00 ATOM 1687 N PHE 102−23.406 15.736 13.016 1.00 0.00 −0.650 9.00 −17.40 ATOM 1688 HN PHE 102−22.614 16.380 13.150 1.00 0.00 0.440 0.00 0.00 ATOM 1689 CA PHE 102−23.242 14.380 13.437 1.00 0.00 0.158 9.40 4.00 ATOM 1690 HA PHE 102−24.136 13.797 13.217 1.00 0.00 0.053 0.00 0.00 ATOM 1691 C PHE 102−22.988 14.310 14.913 1.00 0.00 0.396 9.82 4.00 ATOM 1692 O PHE 102−23.162 15.289 15.635 1.00 0.00 −0.396 8.17 −17.40 ATOM 1693 CB PHE 102−22.192 13.582 12.654 1.00 0.00 −0.106 12.77 4.00 ATOM 1694 HB1 PHE 102−21.692 12.858 13.298 1.00 0.00 0.053 0.00 0.00 ATOM 1695 HB2 PHE 102−21.431 14.242 12.237 1.00 0.00 0.053 0.00 0.00 ATOM 1696 CG PHE 102−22.985 12.911 11.584 1.00 0.00 0.000 7.26 0.60 ATOM 1697 CD1 PHE 102−23.496 13.618 10.521 1.00 0.00 −0.127 10.80 0.60 ATOM 1698 HD1 PHE 102−23.307 14.688 10.439 1.00 0.00 0.127 0.00 0.00 ATOM 1699 CD2 PHE 102−23.266 11.565 11.686 1.00 0.00 −0.127 10.80 0.60 ATOM 1700 HD2 PHE 102−22.893 11.000 12.541 1.00 0.00 0.127 0.00 0.00 ATOM 1701 CE1 PHE 102−24.244 12.978 9.561 1.00 0.00 −0.127 10.80 0.60 ATOM 1702 HE1 PHE 102−24.637 13.544 8.716 1.00 0.00 0.127 0.00 0.00 ATOM 1703 CE2 PHE 102−24.010 10.925 10.722 1.00 0.00 −0.127 10.80 0.60 ATOM 1704 HE2 PHE 102−24.209 9.856 10.805 1.00 0.00 0.127 0.00 0.00 ATOM 1705 CZ PHE 102−24.500 11.635 9.656 1.00 0.00 −0.127 10.80 0.60 ATOM 1706 HZ PHE 102−25.089 11.133 8.888 1.00 0.00 0.127 0.00 0.00 ATOM 1707 N TYR 103−22.546 13.120 15.381 1.00 0.00 −0.650 9.00 −17.40 ATOM 1708 HN TYR 103−22.218 12.425 14.694 1.00 0.00 0.440 0.00 0.00 ATOM 1709 CA TYR 103−22.503 12.759 16.778 1.00 0.00 0.158 9.40 4.00 ATOM 1710 HA TYR 103−23.379 13.198 17.253 1.00 0.00 0.053 0.00 0.00 ATOM 1711 C TYR 103−21.239 13.314 17.341 1.00 0.00 0.396 9.82 4.00 ATOM 1712 O TYR 103−20.501 14.025 16.663 1.00 0.00 −0.396 8.17 −17.40 ATOM 1713 CB TYR 103−22.207 11.275 17.012 1.00 0.00 −0.106 12.77 4.00 ATOM 1714 HB1 TYR 103−22.977 10.867 17.666 1.00 0.00 0.053 0.00 0.00 ATOM 1715 HB2 TYR 103−21.226 11.187 17.479 1.00 0.00 0.053 0.00 0.00 ATOM 1716 CG TYR 103−22.220 10.578 15.699 1.00 0.00 0.000 7.26 0.60 ATOM 1717 CD1 TYR 103−21.039 10.654 14.996 1.00 0.00 −0.127 10.80 0.60 ATOM 1718 HD1 TYR 103−20.200 11.198 15.428 1.00 0.00 0.127 0.00 0.00 ATOM 1719 CD2 TYR 103−23.269 9.861 15.167 1.00 0.00 −0.127 10.80 0.60 ATOM 1720 HD2 TYR 103−24.205 9.764 15.716 1.00 0.00 0.127 0.00 0.00 ATOM 1721 CE1 TYR 103−20.887 10.066 13.770 1.00 0.00 −0.127 10.80 0.60 ATOM 1722 HE1 TYR 103−19.946 10.156 13.227 1.00 0.00 0.127 0.00 0.00 ATOM 1723 CE2 TYR 103−23.121 9.266 13.929 1.00 0.00 −0.127 10.80 0.60 ATOM 1724 HE2 TYR 103−23.953 8.712 13.495 1.00 0.00 0.127 0.00 0.00 ATOM 1725 CZ TYR 103−21.932 9.363 13.234 1.00 0.00 0.026 7.26 0.60 ATOM 1726 OH TYR 103−21.779 8.754 11.968 1.00 0.00 −0.451 10.94 −17.40 ATOM 1727 HH TYR 103−22.160 9.374 11.239 1.00 0.00 0.424 0.00 0.00 ATOM 1728 N CYS 104S−20.960 13.030 18.637 1.00 0.00 −0.65 9.00 −17.40 ATOM 1729 HN CYS 104S−21.648 12.656 19.306 1.00 0.00 0.44 0.00 0.00 ATOM 1730 CA CYS 104S−19.600 13.310 18.963 1.00 0.00 0.15 9.40 4.00 ATOM 1731 HA CYS 104S−18.984 12.952 18.137 1.00 0.00 0.05 0.00 0.00 ATOM 1732 C CYS 104S−19.048 12.690 20.204 1.00 0.00 0.39 9.82 4.00 ATOM 1733 O CYS 104S−19.521 12.835 21.331 1.00 0.00 −0.39 8.17 −17.40 ATOM 1734 CB CYS 104S−19.118 14.756 18.939 1.00 0.00 −0.04 12.77 4.00 ATOM 1735 HB1 CYS 104S−19.572 15.230 19.809 1.00 0.00 0.05 0.00 0.00 ATOM 1736 HB2 CYS 104S−19.473 15.167 17.994 1.00 0.00 0.05 0.00 0.00 ATOM 1737 SG CYS 104S−17.299 14.667 19.041 1.00 0.00 −0.25 19.93 −6.40 ATOM 1738 HG CYS 104S−16.914 14.817 20.315 1.00 0.00 0.19 0.00 0.00 ATOM 1739 N VAL 105−17.992 11.928 19.907 1.00 0.00 −0.650 9.00 −17.40 ATOM 1740 HN VAL 105−17.911 11.723 18.900 1.00 0.00 0.440 0.00 0.00 ATOM 1741 CA VAL 105−16.958 11.340 20.679 1.00 0.00 0.158 9.40 4.00 ATOM 1742 HA VAL 105−16.647 11.954 21.524 1.00 0.00 0.053 0.00 0.00 ATOM 1743 C VAL 105−15.992 11.281 19.541 1.00 0.00 0.396 9.82 4.00 ATOM 1744 O VAL 105−16.389 10.948 18.425 1.00 0.00 −0.396 8.17 −17.40 ATOM 1745 CB VAL 105−17.249 9.958 21.211 1.00 0.00 −0.053 9.40 4.00 ATOM 1746 HB VAL 105−18.193 9.964 21.754 1.00 0.00 0.053 0.00 0.00 ATOM 1747 CG1 VAL 105−17.344 8.963 20.046 1.00 0.00 −0.159 16.15 4.00 ATOM 1748 HG1 VAL 105−17.554 7.966 20.434 1.00 0.00 0.053 0.00 0.00 ATOM 1749 HG1 VAL 105−18.145 9.266 19.372 1.00 0.00 0.053 0.00 0.00 ATOM 1750 HG1 VAL 105−16.399 8.948 19.502 1.00 0.00 0.053 0.00 0.00 ATOM 1751 CG2 VAL 105−16.146 9.605 22.224 1.00 0.00 −0.159 16.15 4.00 ATOM 1752 HG2 VAL 105−16.328 8.609 22.627 1.00 0.00 0.053 0.00 0.00 ATOM 1753 HG2 VAL 105−15.176 9.623 21.726 1.00 0.00 0.053 0.00 0.00 ATOM 1754 HG2 VAL 105−16.151 10.332 23.035 1.00 0.00 0.053 0.00 0.00 ATOM 1755 N HIS 106S−14.723 11.667 19.721 1.00 0.00 −0.650 9.00 −17.40 ATOM 1756 HN HIS 106S−14.309 11.878 20.640 1.00 0.00 0.440 0.00 0.00 ATOM 1757 CA HIS 106S−14.009 11.751 18.485 1.00 0.00 0.158 9.40 4.00 ATOM 1758 HA HIS 106S−14.361 10.960 17.822 1.00 0.00 0.053 0.00 0.00 ATOM 1759 C HIS 106S−12.557 11.582 18.759 1.00 0.00 0.396 9.82 4.00 ATOM 1760 O HIS 106S−12.015 12.193 19.677 1.00 0.00 −0.396 8.17 −17.40 ATOM 1761 CB HIS 106S−14.260 13.143 17.895 1.00 0.00 −0.106 12.77 4.00 ATOM 1762 HB1 HIS 106S−13.689 13.859 18.486 1.00 0.00 0.053 0.00 0.00 ATOM 1763 HB2 HIS 106S−15.330 13.340 17.959 1.00 0.00 0.053 0.00 0.00 ATOM 1764 CG HIS 106S−13.872 13.354 16.479 1.00 0.00 −0.050 7.26 0.60 ATOM 1765 ND1 HIS 106S−12.959 14.299 16.079 1.00 0.00 0.207 9.25 −17.40 ATOM 1766 HD1 HIS 106S−12.420 14.932 16.687 1.00 0.00 0.393 0.00 0.00 ATOM 1767 CD2 HIS 106S−14.324 12.757 15.345 1.00 0.00 −0.177 10.80 0.60 ATOM 1768 HD2 HIS 106S−15.062 11.955 15.313 1.00 0.00 0.127 0.00 0.00 ATOM 1769 CE1 HIS 106S−12.906 14.235 14.729 1.00 0.00 −0.227 10.80 0.60 ATOM 1770 HE1 HIS 106S−12.269 14.872 14.115 1.00 0.00 0.127 0.00 0.00 ATOM 1771 NE2 HIS 106S−13.713 13.312 14.239 1.00 0.00 0.207 9.25 −17.40 ATOM 1772 HE2 HIS 106S−13.855 13.061 13.250 1.00 0.00 0.393 0.00 0.00 ATOM 1773 N VAL 107−11.880 10.731 17.964 1.00 0.00 −0.650 9.00 −17.40 ATOM 1774 HN VAL 107−12.354 10.197 17.221 1.00 0.00 0.440 0.00 0.00 ATOM 1775 CA VAL 107−10.476 10.599 18.194 1.00 0.00 0.158 9.40 4.00 ATOM 1776 HA VAL 107−10.246 11.079 19.145 1.00 0.00 0.053 0.00 0.00 ATOM 1777 C VAL 107−9.764 11.270 17.070 1.00 0.00 0.396 9.82 4.00 ATOM 1778 O VAL 107−9.843 10.855 15.915 1.00 0.00 −0.396 8.17 −17.40 ATOM 1779 CB VAL 107−9.996 9.181 18.312 1.00 0.00 −0.053 9.40 4.00 ATOM 1780 HB VAL 107−8.908 9.204 18.382 1.00 0.00 0.053 0.00 0.00 ATOM 1781 CG1 VAL 107−10.622 8.581 19.579 1.00 0.00 −0.159 16.15 4.00 ATOM 1782 HG1 VAL 107−10.292 7.548 19.693 1.00 0.00 0.053 0.00 0.00 ATOM 1783 HG1 VAL 107−10.310 9.160 20.448 1.00 0.00 0.053 0.00 0.00 ATOM 1784 HG1 VAL 107−11.708 8.607 19.495 1.00 0.00 0.053 0.00 0.00 ATOM 1785 CG2 VAL 107−10.352 8.402 17.039 1.00 0.00 −0.159 16.15 4.00 ATOM 1786 HG2 VAL 107−10.001 17.374 17.131 1.00 0.00 0.053 0.00 0.00 ATOM 1787 HG2 VAL 107−11.433 8.405 16.900 1.00 0.00 0.053 0.00 0.00 ATOM 1788 HG2 VAL 107−9.875 8.872 16.179 1.00 0.00 0.053 0.00 0.00 ATOM 1789 N ASP 108P−9.045 12.353 17.414 1.00 0.00 −0.650 9.00 −17.40 ATOM 1790 HN ASP 108P−9.017 12.629 18.405 1.00 0.00 0.440 0.00 0.00 ATOM 1791 CA ASP 108P−8.317 13.138 16.466 1.00 0.00 0.158 9.40 4.00 ATOM 1792 HA ASP 108P−8.741 12.931 15.483 1.00 0.00 0.053 0.00 0.00 ATOM 1793 C ASP 108P−6.898 12.719 16.548 1.00 0.00 0.396 9.82 4.00 ATOM 1794 O ASP 108P−6.395 12.370 17.615 1.00 0.00 −0.396 8.17 −17.40 ATOM 1795 CB ASP 108P−8.363 14.646 16.769 1.00 0.00 −0.336 12.77 4.00 ATOM 1796 HB1 ASP 108P−8.022 14.818 17.790 1.00 0.00 0.053 0.00 0.00 ATOM 1797 HB2 ASP 108P−9.386 15.004 16.658 1.00 0.00 0.053 0.00 0.00 ATOM 1798 CG ASP 108P−7.455 15.382 15.796 1.00 0.00 0.297 9.82 4.00 ATOM 1799 OD1 ASP 108P−6.210 15.308 15.971 1.00 0.00 −0.534 8.17 −18.95 ATOM 1800 OD2 ASP 108P−8.000 16.042 14.872 1.00 0.00 −0.534 8.17 −18.95 ATOM 1801 N THR 109−6.207 12.700 15.400 1.00 0.00 −0.650 9.00 −17.40 ATOM 1802 HN THR 109−6.629 12.929 14.489 1.00 0.00 0.440 0.00 0.00 ATOM 1803 CA THR 109−4.844 12.337 15.546 1.00 0.00 0.158 9.40 4.00 ATOM 1804 HA THR 109−4.701 11.939 16.550 1.00 0.00 0.053 0.00 0.00 ATOM 1805 C THR 109−4.010 13.556 15.340 1.00 0.00 0.396 9.82 4.00 ATOM 1806 O THR 109−3.820 14.003 14.208 1.00 0.00 −0.396 8.17 −17.40 ATOM 1807 CB THR 109−4.390 11.274 14.594 1.00 0.00 0.060 9.40 4.00 ATOM 1808 HB THR 109−3.336 11.067 14.783 1.00 0.00 0.053 0.00 0.00 ATOM 1809 OG1 THR 109−4.527 11.716 13.253 1.00 0.00 −0.537 11.04 −17.40 ATOM 1810 HG1 THR 109−4.257 12.708 13.188 1.00 0.00 0.424 0.00 0.00 ATOM 1811 CG2 THR 109−5.236 10.012 14.833 1.00 0.00 −0.159 16.15 4.00 ATOM 1812 HG2 THR 109−4.918 9.226 14.147 1.00 0.00 0.053 0.00 0.00 ATOM 1813 HG2 THR 109−5.101 9.673 15.860 1.00 0.00 0.053 0.00 0.00 ATOM 1814 HG2 THR 109−6.287 10.241 14.660 1.00 0.00 0.053 0.00 0.00 ATOM 1815 N LYS 110S−3.532 14.136 16.468 1.00 0.00 −0.650 9.00 −17.40 ATOM 1816 HN LYS 110S−3.886 13.814 17.380 1.00 0.00 0.440 0.00 0.00 ATOM 1817 CA LYS 110S−2.551 15.181 16.436 1.00 0.00 0.158 9.40 4.00 ATOM 1818 HA LYS 110S−2.855 16.011 15.799 1.00 0.00 0.053 0.00 0.00 ATOM 1819 C LYS 110S−1.419 14.408 15.896 1.00 0.00 0.396 9.82 4.00 ATOM 1820 O LYS 110S−0.591 14.887 15.124 1.00 0.00 −0.396 8.17 −17.40 ATOM 1821 CB LYS 110S−2.130 15.675 17.832 1.00 0.00 −0.106 12.77 4.00 ATOM 1822 HB1 LYS 110S−1.125 16.091 17.757 1.00 0.00 0.053 0.00 0.00 ATOM 1823 HB2 LYS 110S−2.145 14.824 18.513 1.00 0.00 0.053 0.00 0.00 ATOM 1824 CG LYS 110S−3.033 16.756 18.425 1.00 0.00 −0.106 12.77 4.00 ATOM 1825 HG1 LYS 110S−3.368 16.539 19.439 1.00 0.00 0.053 0.00 0.00 ATOM 1826 HG2 LYS 110S−3.947 16.923 17.856 1.00 0.00 0.053 0.00 0.00 ATOM 1827 CD LYS 110S−2.369 18.130 18.516 1.00 0.00 −0.106 12.77 4.00 ATOM 1828 HD1 LYS 110S−3.052 18.930 18.800 1.00 0.00 0.053 0.00 0.00 ATOM 1829 HD2 LYS 110S−1.920 18.464 17.580 1.00 0.00 0.053 0.00 0.00 ATOM 1830 CE LYS 110S−1.237 18.201 19.539 1.00 0.00 0.099 12.77 4.00 ATOM 1831 HE1 LYS 110S−0.454 17.487 19.278 1.00 0.00 0.053 0.00 0.00 ATOM 1832 HE2 LYS 110S−1.617 17.962 20.532 1.00 0.00 0.053 0.00 0.00 ATOM 1833 NZ LYS 110S−0.658 19.565 19.559 1.00 0.00 −0.045 13.25 −39.20 ATOM 1834 HZ1 LYS110S 0.104 19.604 20.250 1.00 0.00 0.280 0.00 0.00 ATOM 1835 HZ2 LYS110S −0.286 19.794 18.626 1.00 0.00 0.280 0.00 0.00 ATOM 1836 HZ3 LYS110S −1.388 20.244 19.814 1.00 0.00 0.280 0.00 0.00 ATOM 1837 N SER 111−1.410 13.136 16.338 1.00 0.00 −0.650 9.00 −17.40 ATOM 1838 HN SER 111−2.053 12.900 17.106 1.00 0.00 0.440 0.00 0.00 ATOM 1839 CA SER 111−0.588 12.089 15.835 1.00 0.00 0.158 9.40 4.00 ATOM 1840 HA SER 1110.450 12.409 15.749 1.00 0.00 0.053 0.00 0.00 ATOM 1841 C SER 111 −1.19911.803 14.499 1.00 0.00 0.396 9.82 4.00 ATOM 1842 O SER 111 −1.72510.724 14.243 1.00 0.00 −0.396 8.17 −17.40 ATOM 1843 CB SER 111 −0.72110.833 16.718 1.00 0.00 0.007 12.77 4.00 ATOM 1844 HB1 SER 111 −1.75010.477 16.746 1.00 0.00 0.053 0.00 0.00 ATOM 1845 HB2 SER 111 −0.41311.036 17.743 1.00 0.00 0.053 0.00 0.00 ATOM 1846 OG SER 111 0.085 9.77516.231 1.00 0.00 −0.537 11.04 17.40 ATOM 1847 HG SER 111 −0.444 9.23215.534 1.00 0.00 0.424 0.00 0.00 ATOM 1848 N GLU 112 −1.113 12.81013.613 1.00 0.00 −0.650 9.00 −17.40 ATOM 1849 HN GLU 112 −0.551 13.62313.903 1.00 0.00 0.440 0.00 0.00 ATOM 1850 CA GLU 112 −1.707 12.88712.316 1.00 0.00 0.158 9.40 4.00 ATOM 1851 HA GLU 112 −2.787 12.77012.397 1.00 0.00 0.053 0.00 0.00 ATOM 1852 C GLU 112 −1.164 11.80911.449 1.00 0.00 0.396 9.82 4.00 ATOM 1853 O GLU 112 −0.452 10.91011.892 1.00 0.00 −0.396 8.17 −17.40 ATOM 1854 CB GLU 112 −1.395 14.23511.648 1.00 0.00 −0.106 12.77 4.00 ATOM 1855 HB1 GLU 112 −2.077 15.01611.982 1.00 0.00 0.053 0.00 0.00 ATOM 1856 HB2 GLU 112 −1.479 14.17410.563 1.00 0.00 0.053 0.00 0.00 ATOM 1857 CG GLU 112 0.026 14.70611.967 1.00 0.00 −0.106 12.77 4.00 ATOM 1858 HG1 GLU 112 0.437 15.20111.087 1.00 0.00 0.053 0.00 0.00 ATOM 1859 HG2 GLU 112 0.632 13.83812.227 1.00 0.00 0.053 0.00 0.00 ATOM 1860 CD GLU 112 −0.031 15.67513.135 1.00 0.00 0.399 9.82 4.00 ATOM 1861 OE1 GLU 112 1.053 16.01113.679 1.00 0.00 −0.396 8.17 −18.95 ATOM 1862 OE2 GLU 112 −1.162 16.10013.493 1.00 0.00 −0.427 8.17 −18.95 ATOM 1864 N ASP 113P −1.547 11.88510.165 1.00 0.00 −0.650 9.00 −17.40 ATOM 1865 HN ASP 113P −2.144 12.6759.885 1.00 0.00 0.440 0.00 0.00 ATOM 1866 CA ASP 113P −1.177 10.9379.162 1.00 0.00 0.158 9.40 4.00 ATOM 1867 HA ASP 113P −1.429 9.935 9.5081.00 0.00 0.053 0.00 0.00 ATOM 1868 C ASP 113P 0.291 11.034 8.918 1.000.00 0.396 9.82 4.00 ATOM 1869 O ASP 113P 0.904 10.055 8.497 1.00 0.00−0.396 8.17 −17.40 ATOM 1870 CB ASP 113P −1.799 11.212 7.785 1.00 0.00−0.336 12.77 4.00 ATOM 1871 HB1 ASP 113P −2.870 11.346 7.932 1.00 0.000.053 0.00 0.00 ATOM 1872 HB2 ASP 113P −1.588 10.348 7.154 1.00 0.000.053 0.00 0.00 ATOM 1873 CG ASP 113P −1.148 12.478 7.235 1.00 0.000.297 9.82 4.00 ATOM 1874 OD1 ASP 113P −1.672 13.592 7.498 1.00 0.00−0.534 8.17 −18.95 ATOM 1875 OD2 ASP 113P −0.106 12.341 6.540 1.00 0.00−0.534 8.17 −18.95 ATOM 1876 N SER 114 0.880 12.219 9.189 1.00 0.00−0.650 9.00 −17.40 ATOM 1877 HN SER 114 0.362 12.915 9.744 1.00 0.000.440 0.00 0.00 ATOM 1878 CA SER 114 2.203 12.542 8.730 1.00 0.00 0.1589.40 4.00 ATOM 1879 HA SER 114 2.237 12.702 7.652 1.00 0.00 0.053 0.000.00 ATOM 1880 C SER 114 3.181 11.464 9.030 1.00 0.00 0.396 9.82 4.00ATOM 1881 O SER 114 3.736 10.864 8.114 1.00 0.00 −0.396 8.17 −17.40 ATOM1882 CB SER 114 2.751 13.837 9.355 1.00 0.00 0.007 12.77 4.00 ATOM 1883HB1 SER 114 2.793 13.739 10.439 1.00 0.00 0.053 0.00 0.00 ATOM 1884 HB2SER 114 2.104 14.677 9.101 1.00 0.00 0.053 0.00 0.00 ATOM 1885 OG SER114 4.059 14.099 8.865 1.00 0.00 −0.537 11.04 −17.40 ATOM 1886 HG SER114 4.554 14.718 9.521 1.00 0.00 0.424 0.00 0.00 ATOM 1887 N TYR 1153.436 11.131 10.297 1.00 0.00 −0.650 9.00 −17.40 ATOM 1888 HN TYR 1153.009 11.590 11.114 1.00 0.00 0.440 0.00 0.00 ATOM 1889 CA TYR 115 4.37310.058 10.377 1.00 0.00 0.158 9.40 4.00 ATOM 1890 HA TYR 115 4.230 9.4859.460 1.00 0.00 0.053 0.00 0.00 ATOM 1891 C TYR 115 4.004 9.313 11.5971.00 0.00 0.396 9.82 4.00 ATOM 1892 O TYR 115 4.868 8.898 12.363 1.000.00 −0.396 8.17 −17.40 ATOM 1893 CB TYR 115 5.821 10.566 10.525 1.000.00 −0.106 12.77 4.00 ATOM 1894 HB1 TYR 115 5.957 10.992 11.518 1.000.00 0.053 0.00 0.00 ATOM 1895 HB2 TYR 115 6.017 11.329 9.772 1.00 0.000.053 0.00 0.00 ATOM 1896 CG TYR 115 6.769 9.429 10.338 1.00 0.00 0.0007.26 0.60 ATOM 1897 CD1 TYR 115 7.009 8.927 9.078 1.00 0.00 −0.127 10.800.60 ATOM 1898 HD1 TYR 115 6.498 9.360 8.218 1.00 0.00 0.127 0.00 0.00ATOM 1899 CD2 TYR 115 7.436 8.880 11.408 1.00 0.00 −0.127 10.80 0.60ATOM 1900 HD2 TYR 115 7.265 9.275 12.409 1.00 0.00 0.127 0.00 0.00 ATOM1901 CE1 TYR 115 7.886 7.885 8.893 1.00 0.00 −0.127 10.80 0.60 ATOM 1902HE1 TYR 115 8.063 7.492 7.891 1.00 0.00 0.127 0.00 0.00 ATOM 1903 CE2TYR 115 8.315 7.839 11.231 1.00 0.00 −0.127 10.80 0.60 ATOM 1904 HE2 TYR115 8.833 7.410 12.088 1.00 0.00 0.127 0.00 0.00 ATOM 1905 CZ TYR 1158.539 7.339 9.971 1.00 0.00 0.026 7.26 0.60 ATOM 1906 OH TYR 115 9.4426.270 9.787 1.00 0.00 −0.451 10.94 −17.40 ATOM 1907 HH TYR 115 8.9265.434 9.476 1.00 0.00 0.424 0.00 0.00 ATOM 1908 N LEU 116 2.695 9.08611.801 1.00 0.00 −0.650 9.00 −17.40 ATOM 1909 HN LEU 116 1.969 9.35111.119 1.00 0.00 0.440 0.00 0.00 ATOM 1910 CA LEU 116 2.395 8.449 13.0361.00 0.00 0.158 9.40 4.00 ATOM 1911 HA LEU 116 3.325 8.115 13.496 1.000.00 0.053 0.00 0.00 ATOM 1912 C LEU 116 1.512 7.287 12.775 1.00 0.000.396 9.82 4.00 ATOM 1913 O LEU 116 0.478 7.398 12.118 1.00 0.00 −0.3968.17 −17.40 ATOM 1914 CB LEU 116 1.710 9.392 14.022 1.00 0.00 −0.10612.77 4.00 ATOM 1915 HB1 LEU 116 1.631 8.941 15.011 1.00 0.00 0.053 0.000.00 ATOM 1916 HB2 LEU 116 0.701 9.643 13.693 1.00 0.00 0.053 0.00 0.00ATOM 1917 CG LEU 116 2.493 10.709 14.172 1.00 0.00 −0.053 9.40 4.00 ATOM1918 HG LEU 116 3.562 10.509 14.241 1.00 0.00 0.053 0.00 0.00 ATOM 1919CD1 LEU 116 2.244 11.622 12.960 1.00 0.00 −0.159 16.15 4.00 ATOM 1920HD1 LEU 116 2.804 12.548 13.081 1.00 0.00 0.053 0.00 0.00 ATOM 1921 HD1LEU 116 2.570 11.117 12.050 1.00 0.00 0.053 0.00 0.00 ATOM 1922 HD1 LEU116 1.180 11.848 12.887 1.00 0.00 0.053 0.00 0.00 ATOM 1923 CD2 LEU 1162.258 11.389 15.527 1.00 0.00 −0.159 16.15 4.00 ATOM 1924 HD2 LEU 1162.835 12.312 15.575 1.00 0.00 0.053 0.00 0.00 ATOM 1925 HD2 LEU 1161.198 11.617 15.640 1.00 0.00 0.053 0.00 0.00 ATOM 1926 HD2 LEU 1162.573 10.721 16.328 1.00 0.00 0.053 0.00 0.00 ATOM 1927 N ALA 117 1.9376.120 13.284 1.00 0.00 −0.650 9.00 −17.40 ATOM 1928 HN ALA 117 2.8386.082 13.781 1.00 0.00 0.440 0.00 0.00 ATOM 1929 CA ALA 117 1.162 4.93213.148 1.00 0.00 0.158 9.40 4.00 ATOM 1930 HA ALA 117 0.347 5.187 12.4691.00 0.00 0.053 0.00 0.00 ATOM 1931 C ALA 117 0.692 4.599 14.520 1.000.00 0.396 9.82 4.00 ATOM 1932 O ALA 117 1.474 4.563 15.467 1.00 0.00−0.396 8.17 −17.40 ATOM 1933 CB ALA 117 1.960 3.725 12.624 1.00 0.00−0.159 16.15 4.00 ATOM 1934 HB1 ALA 117 1.302 2.859 12.547 1.00 0.000.053 0.00 0.00 ATOM 1935 HB2 ALA 117 2.368 3.958 11.640 1.00 0.00 0.0530.00 0.00 ATOM 1936 HB3 ALA 117 2.775 3.501 13.312 1.00 0.00 0.053 0.000.00 ATOM 1937 N ALA 118 −0.617 4.349 14.659 1.00 0.00 −0.650 9.00−17.40 ATOM 1938 HN ALA 118 −1.228 4.361 13.830 1.00 0.00 0.440 0.000.00 ATOM 1939 CA ALA 118 −1.173 4.066 15.944 1.00 0.00 0.158 9.40 4.00ATOM 1940 HA ALA 118 −0.860 4.845 16.639 1.00 0.00 0.053 0.00 0.00 ATOM1941 C ALA 118 −0.672 2.736 16.400 1.00 0.00 0.396 9.82 4.00 ATOM 1942 OALA 118 −0.304 1.882 15.594 1.00 0.00 −0.396 8.17 −17.40 ATOM 1943 CBALA 118 −2.707 4.013 15.928 1.00 0.00 −0.159 16.15 4.00 ATOM 1944 HB1ALA 118 −3.074 3.794 16.930 1.00 0.00 0.053 0.00 0.00 ATOM 1945 HB2 ALA118 −3.100 4.974 15.598 1.00 0.00 0.053 0.00 0.00 ATOM 1946 HB3 ALA 118−3.037 3.232 15.242 1.00 0.00 0.053 0.00 0.00 ATOM 1947 N VAL 119 −0.6272.558 17.735 1.00 0.00 −0.650 9.00 −17.40 ATOM 1948 HN VAL 119 −0.9123.342 18.338 1.00 0.00 0.440 0.00 0.00 ATOM 1949 CA VAL 119 −0.206 1.34218.364 1.00 0.00 0.158 9.40 4.00 ATOM 1950 HA VAL 119 0.737 1.063 17.8931.00 0.00 0.053 0.00 0.00 ATOM 1951 C VAL 119 −1.291 0.337 18.109 1.000.00 0.396 9.82 4.00 ATOM 1952 O VAL 119 −2.392 0.692 17.690 1.00 0.00−0.396 8.17 −17.40 ATOM 1953 CB VAL 119 −0.034 1.522 19.856 1.00 0.00−0.053 9.40 4.00 ATOM 1954 HB VAL 119 −0.967 1.848 20.314 1.00 0.000.053 0.00 0.00 ATOM 1955 CG1 VAL 119 0.391 0.197 20.518 1.00 0.00−0.159 16.15 4.00 ATOM 1956 HG1 VAL 119 0.509 0.347 21.591 1.00 0.000.053 0.00 0.00 ATOM 1957 HG1 VAL 119 −0.372 −0.560 20.340 1.00 0.000.053 0.00 0.00 ATOM 1958 HG1 VAL 119 1.337 −0.135 20.091 1.00 0.000.053 0.00 0.00 ATOM 1959 CG2 VAL 119 0.967 2.668 20.078 1.00 0.00−0.159 16.15 4.00 ATOM 1960 HG2 VAL 119 1.112 2.822 21.147 1.00 0.000.053 0.00 0.00 ATOM 1961 HG2 VAL 119 1.920 2.413 19.615 1.00 0.00 0.0530.00 0.00 ATOM 1962 HG2 VAL 119 0.578 3.582 19.629 1.00 0.00 0.053 0.000.00 ATOM 1963 N MET 120 −0.990 −0.954 18.353 1.00 0.00 −0.650 9.00−17.40 ATOM 1964 HN MET 120 −0.060 −1.181 18.734 1.00 0.00 0.440 0.000.00 ATOM 1965 CA MET 120 −1.912 −2.024 18.103 1.00 0.00 0.158 9.40 4.00ATOM 1966 HA MET 120 −2.158 −1.997 17.041 1.00 0.00 0.053 0.00 0.00 ATOM1967 C MET 120 −3.115 −1.780 18.952 1.00 0.00 0.396 9.82 4.00 ATOM 1968O MET 120 −4.250 −1.968 18.520 1.00 0.00 −0.396 8.17 −17.40 ATOM 1969 CBMET 120 −1.390 −3.377 18.604 1.00 0.00 −0.106 12.77 4.00 ATOM 1970 HB1MET 120 −2.110 −4.142 18.317 1.00 0.00 0.053 0.00 0.00 ATOM 1971 HB2 MET120 −1.293 −3.320 19.688 1.00 0.00 0.053 0.00 0.00 ATOM 1972 CG MET 120−0.034 −3.804 18.052 1.00 0.00 −0.041 12.77 4.00 ATOM 1973 HG1 MET 1200.721 −3.023 18.142 1.00 0.00 0.053 0.00 0.00 ATOM 1974 HG2 MET 120−0.074 −4.064 16.994 1.00 0.00 0.053 0.00 0.00 ATOM 1975 SD MET 1200.641 −5.258 18.903 1.00 0.00 −0.130 16.39 −6.40 ATOM 1976 CE MET 1200.460 −4.504 20.545 1.00 0.00 −0.094 16.15 4.00 ATOM 1977 HE1 MET 1200.812 −5.200 21.306 1.00 0.00 0.053 0.00 0.00 ATOM 1978 HE2 MET 1201.048 −3.587 20.591 1.00 0.00 0.053 0.00 0.00 ATOM 1979 HE3 MET 120−0.589 −4.270 20.724 1.00 0.00 0.053 0.00 0.00 ATOM 1980 N GLY 121−2.851 −1.368 20.203 1.00 0.00 −0.650 9.00 −17.40 ATOM 1981 HN GLY 121−1.860 −1.185 20.418 1.00 0.00 0.440 0.00 0.00 ATOM 1982 CA GLY 121−3.779 −1.151 21.276 1.00 0.00 0.105 9.40 4.00 ATOM 1983 HA1 GLY 121−3.300 −1.068 22.251 1.00 0.00 0.053 0.00 0.00 ATOM 1984 HA2 GLY 121−4.512 −1.950 21.381 1.00 0.00 0.053 0.00 0.00 ATOM 1985 C GLY 121−4.584 0.107 21.122 1.00 0.00 0.396 9.82 4.00 ATOM 1986 O GLY 121 −5.3890.404 22.000 1.00 0.00 −0.396 8.17 −17.40 ATOM 1987 N ILE 122 −4.3680.920 20.070 1.00 0.00 −0.650 9.00 −17.40 ATOM 1988 HN ILE 122 −3.7570.623 19.295 1.00 0.00 0.440 0.00 0.00 ATOM 1989 CA ILE 122 −5.006 2.21020.048 1.00 0.00 0.158 9.40 4.00 ATOM 1990 HA ILE 122 −4.674 2.85820.859 1.00 0.00 0.053 0.00 0.00 ATOM 1991 C ILE 122 −6.499 2.122 20.1731.00 0.00 0.396 9.82 4.00 ATOM 1992 O ILE 122 −7.082 2.856 20.966 1.000.00 −0.396 8.17 −17.40 ATOM 1993 CB ILE 122 −4.727 3.007 18.807 1.000.00 −0.053 9.40 4.00 ATOM 1994 HB ILE 122 −5.219 3.971 18.930 1.00 0.000.053 0.00 0.00 ATOM 1995 CG1 ILE 122 −5.384 2.391 17.558 1.00 0.00−0.106 12.77 4.00 ATOM 1996 HG1 ILE 122 −5.015 2.928 16.684 1.00 0.000.053 0.00 0.00 ATOM 1997 HG1 ILE 122 −6.463 2.501 17.656 1.00 0.000.053 0.00 0.00 ATOM 1998 CG2 ILE 122 −3.206 3.153 18.701 1.00 0.00−0.159 16.15 4.00 ATOM 1999 HG2 ILE 122 −2.957 3.728 17.809 1.00 0.000.053 0.00 0.00 ATOM 2000 HG2 ILE 122 −2.827 3.669 19.583 1.00 0.000.053 0.00 0.00 ATOM 2001 HG2 ILE 122 −2.749 2.165 18.635 1.00 0.000.053 0.00 0.00 ATOM 2002 CD1 ILE 122 −5.101 0.907 17.328 1.00 0.00−0.159 16.15 4.00 ATOM 2003 HD1 ILE 122 −5.610 0.575 16.423 1.00 0.000.053 0.00 0.00 ATOM 2004 HD1 ILE 122 −4.027 0.754 17.216 1.00 0.000.053 0.00 0.00 ATOM 2005 HD1 ILE 122 −5.462 0.331 18.180 1.00 0.000.053 0.00 0.00 ATOM 2006 N ALA 123 −7.180 1.251 19.409 1.00 0.00 −0.6509.00 −17.40 ATOM 2007 HN ALA 123 −6.681 0.618 18.767 1.00 0.00 0.4400.00 0.00 ATOM 2008 CA ALA 123 −8.617 1.214 19.500 1.00 0.00 0.158 9.404.00 ATOM 2009 HA ALA 123 −9.028 2.213 19.362 1.00 0.00 0.053 0.00 0.00ATOM 2010 C ALA 123 −9.038 0.701 20.845 1.00 0.00 0.396 9.82 4.00 ATOM2011 O ALA 123 −9.979 1.210 21.459 1.00 0.00 −0.396 8.17 −17.40 ATOM2012 CB ALA 123 −9.262 0.319 18.426 1.00 0.00 −0.159 16.15 4.00 ATOM2013 HB1 ALA 123 −10.345 0.330 18.545 1.00 0.00 0.053 0.00 0.00 ATOM2014 HB2 ALA 123 −9.001 0.693 17.436 1.00 0.00 0.053 0.00 0.00 ATOM 2015HB3 ALA 123 −8.896 −0.701 18.535 1.00 0.00 0.053 0.00 0.00 ATOM 2016 NSER 124 −8.334 −0.327 21.346 1.00 0.00 −0.650 9.00 −17.40 ATOM 2017 HNSER 124 −7.518 −0.690 20.832 1.00 0.00 0.440 0.00 0.00 ATOM 2018 CA SER124 −8.716 −0.919 22.592 1.00 0.00 0.158 9.40 4.00 ATOM 2019 HA SER 124−9.739 −1.280 22.487 1.00 0.00 0.053 0.00 0.00 ATOM 2020 C SER 124−8.622 0.133 23.641 1.00 0.00 0.396 9.82 4.00 ATOM 2021 O SER 124 −9.5010.246 24.496 1.00 0.00 −0.396 8.17 −17.40 ATOM 2022 CB SER 124 −7.798−2.078 23.015 1.00 0.00 0.007 12.77 4.00 ATOM 2023 HB1 SER 124 −8.089−2.453 23.995 1.00 0.00 0.053 0.00 0.00 ATOM 2024 HB2 SER 124 −6.762−1.741 23.065 1.00 0.00 0.053 0.00 0.00 ATOM 2025 OG SER 124 −7.884−3.142 22.079 1.00 0.00 −0.537 11.04 −17.40 ATOM 2026 HG SER 124 −8.632−2.942 21.400 1.00 0.00 0.424 0.00 0.00 ATOM 2027 N CYS 125S −7.5630.961 23.583 1.00 0.00 −0.65 9.00 −17.40 ATOM 2028 HN CYS 125S −6.8880.895 22.807 1.00 0.00 0.44 0.00 0.00 ATOM 2029 CA CYS 125S −7.390 1.93324.616 1.00 0.00 0.15 9.40 4.00 ATOM 2030 HA CYS 125S −7.350 1.43625.585 1.00 0.00 0.05 0.00 0.00 ATOM 2031 C CYS 125S −8.538 2.896 24.6011.00 0.00 0.39 9.82 4.00 ATOM 2032 O CYS 125S −9.050 3.250 25.658 1.000.00 −0.39 8.17 −17.40 ATOM 2033 CB CYS 125S −6.086 2.757 24.520 1.000.00 −0.04 12.77 4.00 ATOM 2034 HB1 CYS 125S −5.284 2.087 24.207 1.000.00 0.05 0.00 0.00 ATOM 2035 HB2 CYS 125S −5.877 3.177 25.503 1.00 0.000.05 0.00 0.00 ATOM 2036 SG CYS 125S −6.134 4.139 23.336 1.00 0.00 −0.2519.93 −6.40 ATOM 2037 HG CYS 125S −5.186 5.032 23.652 1.00 0.00 0.190.00 0.00 ATOM 2038 N PHE 126 −8.983 3.350 23.411 1.00 0.00 −0.650 9.00−17.40 ATOM 2039 HN PHE 126 −8.559 3.000 22.539 1.00 0.00 0.440 0.000.00 ATOM 2040 CA PHE 126 −10.046 4.320 23.350 1.00 0.00 0.158 9.40 4.00ATOM 2041 HA PHE 126 −9.814 5.196 23.954 1.00 0.00 0.053 0.00 0.00 ATOM2042 C PHE 126 −11.322 3.750 23.851 1.00 0.00 0.396 9.82 4.00 ATOM 2043O PHE 126 −12.047 4.401 24.601 1.00 0.00 −0.396 8.17 −17.40 ATOM 2044 CBPHE 126 −10.438 4.780 21.935 1.00 0.00 −0.106 12.77 4.00 ATOM 2045 HB1PHE 126 −11.346 5.382 21.970 1.00 0.00 0.053 0.00 0.00 ATOM 2046 HB2 PHE126 −10.617 3.918 21.292 1.00 0.00 0.053 0.00 0.00 ATOM 2047 CG PHE 126−9.358 5.592 21.342 1.00 0.00 0.000 7.26 0.60 ATOM 2048 CD1 PHE 126−9.133 6.869 21.793 1.00 0.00 −0.127 10.80 0.60 ATOM 2049 HD1 PHE 126−9.753 7.284 22.586 1.00 0.00 0.127 0.00 0.00 ATOM 2050 CD2 PHE 126−8.571 5.067 20.349 1.00 0.00 −0.127 10.80 0.60 ATOM 2051 HD2 PHE 126−8.748 4.050 19.998 1.00 0.00 0.127 0.00 0.00 ATOM 2052 CE1 PHE 126−8.127 7.621 21.244 1.00 0.00 −0.127 10.80 0.60 ATOM 2053 HE1 PHE 126−7.947 8.636 21.598 1.00 0.00 0.127 0.00 0.00 ATOM 2054 CE2 PHE 126−7.564 5.812 19.795 1.00 0.00 −0.127 10.80 0.60 ATOM 2055 HE2 PHE 126−6.941 5.393 19.004 1.00 0.00 0.127 0.00 0.00 ATOM 2056 CZ PHE 126−7.346 7.090 20.245 1.00 0.00 −0.127 10.80 0.60 ATOM 2057 HZ PHE 126−6.547 7.688 19.806 1.00 0.00 0.127 0.00 0.00 ATOM 2058 N SER 127−11.644 2.517 23.434 1.00 0.00 −0.650 9.00 −17.40 ATOM 2059 HN SER 127−10.975 1.966 22.877 1.00 0.00 0.440 0.00 0.00 ATOM 2060 CA SER 127−12.922 1.973 23.768 1.00 0.00 0.158 9.40 4.00 ATOM 2061 HA SER 127−13.719 2.612 23.389 1.00 0.00 0.053 0.00 0.00 ATOM 2062 C SER 127−13.071 1.859 25.251 1.00 0.00 0.396 9.82 4.00 ATOM 2063 O SER 127−14.112 2.216 25.798 1.00 0.00 −0.396 8.17 −17.40 ATOM 2064 CB SER 127−13.156 0.581 23.156 1.00 0.00 0.007 12.77 4.00 ATOM 2065 HB1 SER 127−14.050 0.130 23.586 1.00 0.00 0.053 0.00 0.00 ATOM 2066 HB2 SER 127−12.301 −0.063 23.360 1.00 0.00 0.053 0.00 0.00 ATOM 2067 OG SER 127−13.326 0.692 21.750 1.00 0.00 −0.537 11.04 −17.40 ATOM 2068 HG SER 127−13.291 1.684 21.476 1.00 0.00 0.424 0.00 0.00 ATOM 2069 N ASN 128−12.034 1.366 25.951 1.00 0.00 −0.650 9.00 −17.40 ATOM 2070 HN ASN 128−11.140 1.158 25.482 1.00 0.00 0.440 0.00 0.00 ATOM 2071 CA ASN 128−12.186 1.132 27.361 1.00 0.00 0.158 9.40 4.00 ATOM 2072 HA ASN 128−13.097 0.575 27.578 1.00 0.00 0.053 0.00 0.00 ATOM 2073 C ASN 128−12.254 2.413 28.125 1.00 0.00 0.396 9.82 4.00 ATOM 2074 O ASN 128−13.006 2.535 29.091 1.00 0.00 −0.396 8.17 −17.40 ATOM 2075 CB ASN 128−11.021 0.344 27.974 1.00 0.00 −0.106 12.77 4.00 ATOM 2076 HB1 ASN 128−11.212 0.242 29.042 1.00 0.00 0.053 0.00 0.00 ATOM 2077 HB2 ASN 128−10.105 0.906 27.791 1.00 0.00 0.053 0.00 0.00 ATOM 2078 CG ASN 128−10.972 −1.005 27.301 1.00 0.00 0.396 9.82 4.00 ATOM 2079 OD1 ASN 128−11.928 −1.780 27.317 1.00 0.00 −0.396 8.17 −17.40 ATOM 2080 ND2 ASN 128−9.803 −1.279 26.664 1.00 0.00 −0.879 13.25 −17.40 ATOM 2081 HD2 ASN 128−9.033 −0.594 26.682 1.00 0.00 0.440 0.00 0.00 ATOM 2082 HD2 ASN 128−9.686 −2.171 26.163 1.00 0.00 0.440 0.00 0.00 ATOM 2083 N VAL 129−11.435 3.386 27.708 1.00 0.00 −0.650 9.00 −17.40 ATOM 2084 HN VAL 129−10.920 3.243 26.827 1.00 0.00 0.440 0.00 0.00 ATOM 2085 CA VAL 129−11.234 4.613 28.415 1.00 0.00 0.158 9.40 4.00 ATOM 2086 HA VAL 129−11.128 4.475 29.491 1.00 0.00 0.053 0.00 0.00 ATOM 2087 C VAL 129−12.367 5.588 28.242 1.00 0.00 0.396 9.82 4.00 ATOM 2088 O VAL 129−12.507 6.479 29.076 1.00 0.00 −0.396 8.17 −17.40 ATOM 2089 CB VAL 129−9.959 5.296 27.987 1.00 0.00 −0.053 9.40 4.00 ATOM 2090 HB VAL 129−10.003 5.511 26.919 1.00 0.00 0.053 0.00 0.00 ATOM 2091 CG1 VAL 129−9.795 6.609 28.769 1.00 0.00 −0.159 16.15 4.00 ATOM 2092 HG1 VAL 129−8.873 7.103 28.460 1.00 0.00 0.053 0.00 0.00 ATOM 2093 HG1 VAL 129−10.643 7.262 28.565 1.00 0.00 0.053 0.00 0.00 ATOM 2094 HG1 VAL 129−9.751 6.393 29.836 1.00 0.00 0.053 0.00 0.00 ATOM 2095 CG2 VAL 129−8.785 4.321 28.166 1.00 0.00 −0.159 16.15 4.00 ATOM 2096 HG2 VAL 129−7.858 4.806 27.858 1.00 0.00 0.053 0.00 0.00 ATOM 2097 HG2 VAL 129−8.711 4.028 29.213 1.00 0.00 0.053 0.00 0.00 ATOM 2098 HG2 VAL 129−8.950 3.435 27.552 1.00 0.00 0.053 0.00 0.00 ATOM 2099 N PHE 130−13.199 5.469 27.177 1.00 0.00 −0.650 9.00 −17.40 ATOM 2100 HN PHE 130−13.170 4.631 26.577 1.00 0.00 0.440 0.00 0.00 ATOM 2101 CA PHE 130−14.121 6.536 26.903 1.00 0.00 0.158 9.40 4.00 ATOM 2102 HA PHE 130−13.559 7.454 26.731 1.00 0.00 0.053 0.00 0.00 ATOM 2103 C PHE 130−15.038 6.707 28.086 1.00 0.00 0.396 9.82 4.00 ATOM 2104 O PHE 130−15.396 7.827 28.449 1.00 0.00 −0.396 8.17 −17.40 ATOM 2105 CB PHE 130−14.976 6.363 25.630 1.00 0.00 −0.106 12.77 4.00 ATOM 2106 HB1 PHE 130−14.596 5.558 25.000 1.00 0.00 0.053 0.00 0.00 ATOM 2107 HB2 PHE 130−14.983 7.271 25.027 1.00 0.00 0.053 0.00 0.00 ATOM 2108 CG PHE 130−16.386 6.039 25.962 1.00 0.00 0.000 7.26 0.60 ATOM 2109 CD1 PHE 130−17.241 7.107 26.136 1.00 0.00 −0.127 10.80 0.60 ATOM 2110 HD1 PHE 130−16.854 8.120 26.030 1.00 0.00 0.127 0.00 0.00 ATOM 2111 CD2 PHE 130−16.869 4.759 26.091 1.00 0.00 −0.127 10.80 0.60 ATOM 2112 HD2 PHE 130−16.207 3.903 25.953 1.00 0.00 0.127 0.00 0.00 ATOM 2113 CE1 PHE 130−18.566 6.923 26.439 1.00 0.00 −0.127 10.80 0.60 ATOM 2114 HE1 PHE 130−19.228 7.778 26.572 1.00 0.00 0.127 0.00 0.00 ATOM 2115 CE2 PHE 130−18.201 4.569 26.396 1.00 0.00 −0.127 10.80 0.60 ATOM 2116 HE2 PHE 130−18.591 3.556 26.499 1.00 0.00 0.127 0.00 0.00 ATOM 2117 CZ PHE 130−19.042 5.645 26.571 1.00 0.00 −0.127 10.80 0.60 ATOM 2118 HZ PHE 130−20.091 5.479 26.815 1.00 0.00 0.127 0.00 0.00 ATOM 2119 N VAL 131−15.435 5.608 28.753 1.00 0.00 −0.650 9.00 −17.40 ATOM 2120 HN VAL 131−15.111 4.672 28.469 1.00 0.00 0.440 0.00 0.00 ATOM 2121 CA VAL 131−16.321 5.774 29.871 1.00 0.00 0.158 9.40 4.00 ATOM 2122 HA VAL 131−17.213 6.313 29.555 1.00 0.00 0.053 0.00 0.00 ATOM 2123 C VAL 131−15.629 6.552 30.954 1.00 0.00 0.396 9.82 4.00 ATOM 2124 O VAL 131−16.237 7.415 31.587 1.00 0.00 −0.396 8.17 −17.40 ATOM 2125 CB VAL 131−16.807 4.475 30.451 1.00 0.00 −0.053 9.40 4.00 ATOM 2126 HB VAL 131−17.440 4.698 31.309 1.00 0.00 0.053 0.00 0.00 ATOM 2127 CG1 VAL 131−17.607 3.730 29.367 1.00 0.00 −0.159 16.15 4.00 ATOM 2128 HG1 VAL 131−17.969 2.783 29.768 1.00 0.00 0.053 0.00 0.00 ATOM 2129 HG1 VAL 131−18.454 4.340 29.056 1.00 0.00 0.053 0.00 0.00 ATOM 2130 HG1 VAL 131−16.964 3.537 28.507 1.00 0.00 0.053 0.00 0.00 ATOM 2131 CG2 VAL 131−15.609 3.685 31.001 1.00 0.00 −0.159 16.15 4.00 ATOM 2132 HG2 VAL 131−15.957 2.742 31.422 1.00 0.00 0.053 0.00 0.00 ATOM 2133 HG2 VAL 131−14.904 3.483 30.193 1.00 0.00 0.053 0.00 0.00 ATOM 2134 HG2 VAL 131−15.113 4.268 31.777 1.00 0.00 0.053 0.00 0.00 ATOM 2135 N ALA 132−14.332 6.278 31.190 1.00 0.00 −0.650 9.00 −17.40 ATOM 2136 HN ALA 132−13.858 5.577 30.602 1.00 0.00 0.440 0.00 0.00 ATOM 2137 CA ALA 132−13.582 6.928 32.234 1.00 0.00 0.158 9.40 4.00 ATOM 2138 HA ALA 132−14.082 6.784 33.191 1.00 0.00 0.053 0.00 0.00 ATOM 2139 C ALA 132−13.481 8.395 31.947 1.00 0.00 0.396 9.82 4.00 ATOM 2140 O ALA 132−13.588 9.212 32.860 1.00 0.00 −0.396 8.17 −17.40 ATOM 2141 CB ALA 132−12.147 6.383 32.356 1.00 0.00 −0.159 16.15 4.00 ATOM 2142 HB1 ALA 132−11.625 6.906 33.157 1.00 0.00 0.053 0.00 0.00 ATOM 2143 HB2 ALA 132−12.180 5.317 32.581 1.00 0.00 0.053 0.00 0.00 ATOM 2144 HB3 ALA 132−11.617 6.538 31.416 1.00 0.00 0.053 0.00 0.00 ATOM 2145 N SER 133−13.271 8.773 30.670 1.00 0.00 −0.650 9.00 −17.40 ATOM 2146 HN SER 133−13.214 8.054 29.934 1.00 0.00 0.440 0.00 0.00 ATOM 2147 CA SER 133−13.125 10.156 30.315 1.00 0.00 0.158 9.40 4.00 ATOM 2148 HA SER 133−12.303 10.571 30.899 1.00 0.00 0.053 0.00 0.00 ATOM 2149 C SER 133−14.398 10.850 30.629 1.00 0.00 0.396 9.82 4.00 ATOM 2150 O SER 133−14.410 11.999 31.067 1.00 0.00 −0.396 8.17 −17.40 ATOM 2151 CB SER 133−12.833 10.360 28.819 1.00 0.00 0.007 12.77 4.00 ATOM 2152 HB1 SER 133−11.942 9.802 28.530 1.00 0.00 0.053 0.00 0.00 ATOM 2153 HB2 SER 133−12.668 11.416 28.609 1.00 0.00 0.053 0.00 0.00 ATOM 2154 OG SER 133−13.929 9.905 28.040 1.00 0.00 −0.537 11.04 −17.40 ATOM 2155 HG SER 133−14.505 10.709 27.754 1.00 0.00 0.424 0.00 0.00 ATOM 2156 N ARG 134G−15.511 10.144 30.402 1.00 0.00 −0.650 9.00 −17.40 ATOM 2157 HN ARG 134G−15.428 9.183 30.038 1.00 0.00 0.440 0.00 0.00 ATOM 2158 CA ARG 134G−16.807 10.681 30.648 1.00 0.00 0.158 9.40 4.00 ATOM 2159 HA ARG 134G−16.920 11.565 30.021 1.00 0.00 0.053 0.00 0.00 ATOM 2160 C ARG 134G−16.883 11.032 32.108 1.00 0.00 0.396 9.82 4.00 ATOM 2161 O ARG 134G−17.330 12.120 32.465 1.00 0.00 −0.396 8.17 −17.40 ATOM 2162 CB ARG 134G−17.881 9.635 30.290 1.00 0.00 −0.106 12.77 4.00 ATOM 2163 HB1 ARG 134G−17.719 8.762 30.923 1.00 0.00 0.053 0.00 0.00 ATOM 2164 HB2 ARG 134G−17.761 9.382 29.236 1.00 0.00 0.053 0.00 0.00 ATOM 2165 CG ARG 134G−19.333 10.060 30.482 1.00 0.00 −0.106 12.77 4.00 ATOM 2166 HG1 ARG 134G−19.955 9.796 29.626 1.00 0.00 0.053 0.00 0.00 ATOM 2167 HG2 ARG 134G−19.432 11.136 30.620 1.00 0.00 0.053 0.00 0.00 ATOM 2168 CD ARG 134G−19.971 9.401 31.707 1.00 0.00 0.374 12.77 4.00 ATOM 2169 HD1 ARG 134G−19.407 9.711 32.586 1.00 0.00 0.053 0.00 0.00 ATOM 2170 HD2 ARG 134G−19.919 8.320 31.572 1.00 0.00 0.053 0.00 0.00 ATOM 2171 NE ARG 134G−21.386 9.861 31.791 1.00 0.00 −0.819 9.00 −24.67 ATOM 2172 HE ARG 134G−21.852 10.249 30.959 1.00 0.00 0.407 0.00 0.00 ATOM 2173 CZ ARG 134G−22.062 9.766 32.974 1.00 0.00 0.796 6.95 4.00 ATOM 2174 NH1 ARG 134G−21.425 9.304 34.089 1.00 0.00 −0.746 9.00 −24.67 ATOM 2175 HH1 ARG 134G−21.935 9.232 34.981 1.00 0.00 0.407 0.00 0.00 ATOM 2176 HH1 ARG 134G−20.434 9.026 34.038 1.00 0.00 0.407 0.00 0.00 ATOM 2177 NH2 ARG 134G−23.377 10.126 33.045 1.00 0.00 −0.746 9.00 −24.67 ATOM 2178 HH2 ARG134G −23.883 10.052 33.938 1.00 0.00 0.407 0.00 0.00 ATOM 2179 HH2 ARG134G −23.862 10.470 32.204 1.00 0.00 0.407 0.00 0.00 ATOM 2180 N LEU 135−16.436 10.124 32.998 1.00 0.00 −0.650 9.00 −17.40 ATOM 2181 HN LEU 135−16.032 9.237 32.664 1.00 0.00 0.440 0.00 0.00 ATOM 2182 CA LEU 135−16.518 10.384 34.410 1.00 0.00 0.158 9.40 4.00 ATOM 2183 HA LEU 135−17.507 10.710 34.730 1.00 0.00 0.053 0.00 0.00 ATOM 2184 C LEU 135−15.572 11.458 34.871 1.00 0.00 0.396 9.82 4.00 ATOM 2185 O LEU 135−15.980 12.353 35.610 1.00 0.00 −0.396 8.17 −17.40 ATOM 2186 CB LEU 135−16.285 9.140 35.289 1.00 0.00 −0.106 12.77 4.00 ATOM 2187 HB1 LEU 135−16.186 9.381 36.347 1.00 0.00 0.053 0.00 0.00 ATOM 2188 HB2 LEU 135−15.378 8.596 35.022 1.00 0.00 0.053 0.00 0.00 ATOM 2189 CG LEU 135−17.434 8.116 35.195 1.00 0.00 −0.053 9.40 4.00 ATOM 2190 HG LEU 135−17.502 7.674 34.200 1.00 0.00 0.053 0.00 0.00 ATOM 2191 CD1 LEU 135−17.250 6.959 36.189 1.00 0.00 −0.159 16.15 4.00 ATOM 2192 HD1 LEU 135−18.080 6.259 36.091 1.00 0.00 0.053 0.00 0.00 ATOM 2193 HD1 LEU 135−16.313 6.442 35.977 1.00 0.00 0.053 0.00 0.00 ATOM 2194 HD1 LEU 135−17.225 7.352 37.205 1.00 0.00 0.053 0.00 0.00 ATOM 2195 CD2 LEU 135−18.798 8.806 35.347 1.00 0.00 −0.159 16.15 4.00 ATOM 2196 HD2 LEU 135−19.591 8.062 35.277 1.00 0.00 0.053 0.00 0.00 ATOM 2197 HD2 LEU 135−18.849 9.301 36.316 1.00 0.00 0.053 0.00 0.00 ATOM 2198 HD2 LEU 135−18.922 9.544 34.555 1.00 0.00 0.053 0.00 0.00 ATOM 2199 N GLU 136−14.290 11.428 34.446 1.00 0.00 −0.650 9.00 −17.40 ATOM 2200 HN GLU 136−13.983 10.727 33.755 1.00 0.00 0.440 0.00 0.00 ATOM 2201 CA GLU 136−13.359 12.392 34.974 1.00 0.00 0.158 9.40 4.00 ATOM 2202 HA GLU 136−13.738 12.812 35.905 1.00 0.00 0.053 0.00 0.00 ATOM 2203 C GLU 136−13.154 13.502 33.996 1.00 0.00 0.396 9.82 4.00 ATOM 2204 O GLU 136−12.608 13.308 32.912 1.00 0.00 −0.396 8.17 −17.40 ATOM 2205 CB GLU 136−11.960 11.820 35.268 1.00 0.00 −0.106 12.77 4.00 ATOM 2206 HB1 GLU 136−11.263 12.652 35.371 1.00 0.00 0.053 0.00 0.00 ATOM 2207 HB2 GLU 136−11.669 11.179 34.435 1.00 0.00 0.053 0.00 0.00 ATOM 2208 CG GLU 136−11.883 10.981 36.546 1.00 0.00 −0.106 12.77 4.00 ATOM 2209 HG1 GLU 136−10.960 10.407 36.511 1.00 0.00 0.053 0.00 0.00 ATOM 2210 HG2 GLU 136−12.755 10.333 36.571 1.00 0.00 0.053 0.00 0.00 ATOM 2211 CD GLU 136−11.883 11.947 37.728 1.00 0.00 0.399 9.82 4.00 ATOM 2212 OE1 GLU 136−11.132 12.957 37.671 1.00 0.00 −0.396 8.17 −18.95 ATOM 2213 OE2 GLU 136−12.639 11.686 38.702 1.00 0.00 −0.427 8.17 −18.95 ATOM 2215 N SER 137−13.570 14.718 34.389 1.00 0.00 −0.650 9.00 −17.40 ATOM 2216 HN SER 137−14.014 14.809 35.313 1.00 0.00 0.440 0.00 0.00 ATOM 2217 CA SER 137−13.424 15.893 33.582 1.00 0.00 0.158 9.40 4.00 ATOM 2218 HA SER 137−13.841 15.678 32.598 1.00 0.00 0.053 0.00 0.00 ATOM 2219 C SER 137−11.966 16.208 33.487 1.00 0.00 0.396 9.82 4.00 ATOM 2220 O SER 137−11.492 16.777 32.505 1.00 0.00 −0.396 8.17 −17.40 ATOM 2221 CB SER 137−14.125 17.120 34.188 1.00 0.00 0.007 12.77 4.00 ATOM 2222 HB1 SER 137−13.923 18.002 33.580 1.00 0.00 0.053 0.00 0.00 ATOM 2223 HB2 SER 137−13.760 17.295 35.199 1.00 0.00 0.053 0.00 0.00 ATOM 2224 OG SER 137−15.528 16.904 34.235 1.00 0.00 −0.537 11.04 −17.40 ATOM 2225 HG SER 137−16.015 17.811 34.248 1.00 0.00 0.424 0.00 0.00 ATOM 2226 N VAL 138−11.221 15.821 34.532 1.00 0.00 −0.650 9.00 −17.40 ATOM 2227 HN VAL 138−11.674 15.254 35.262 1.00 0.00 0.440 0.00 0.00 ATOM 2228 CA VAL 138−9.837 16.143 34.699 1.00 0.00 0.158 9.40 4.00 ATOM 2229 HA VAL 138−9.656 17.217 34.712 1.00 0.00 0.053 0.00 0.00 ATOM 2230 C VAL 138−8.979 15.587 33.598 1.00 0.00 0.396 9.82 4.00 ATOM 2231 O VAL 138−7.983 16.211 33.239 1.00 0.00 −0.396 8.17 −17.40 ATOM 2232 CB VAL 138−9.287 15.616 35.992 1.00 0.00 −0.053 9.40 4.00 ATOM 2233 HB VAL 138−9.402 14.532 36.007 1.00 0.00 0.053 0.00 0.00 ATOM 2234 CG1 VAL 138−7.799 15.991 36.087 1.00 0.00 −0.159 16.15 4.00 ATOM 2235 HG1 VAL 138−7.387 15.613 37.023 1.00 0.00 0.053 0.00 0.00 ATOM 2236 HG1 VAL 138−7.258 15.550 35.249 1.00 0.00 0.053 0.00 0.00 ATOM 2237 HG1 VAL 138−7.694 17.075 36.056 1.00 0.00 0.053 0.00 0.00 ATOM 2238 CG2 VAL 138−10.145 16.164 37.145 1.00 0.00 −0.159 16.15 4.00 ATOM 2239 HG2 VAL 138−9.759 15.791 38.094 1.00 0.00 0.053 0.00 0.00 ATOM 2240 HG2 VAL 138−10.107 17.253 37.140 1.00 0.00 0.053 0.00 0.00 ATOM 2241 HG2 VAL 138−11.176 15.836 37.018 1.00 0.00 0.053 0.00 0.00 ATOM 2242 N VAL 139−9.309 14.420 33.009 1.00 0.00 −0.650 9.00 −17.40 ATOM 2243 HN VAL 139−10.223 13.968 33.154 1.00 0.00 0.440 0.00 0.00 ATOM 2244 CA VAL 139−8.293 13.849 32.162 1.00 0.00 0.158 9.40 4.00 ATOM 2245 HA VAL 139−7.450 14.540 32.125 1.00 0.00 0.053 0.00 0.00 ATOM 2246 C VAL 139−8.735 13.592 30.740 1.00 0.00 0.396 9.82 4.00 ATOM 2247 O VAL 139−9.930 13.600 30.451 1.00 0.00 −0.396 8.17 −17.40 ATOM 2248 CB VAL 139−7.840 12.537 32.723 1.00 0.00 −0.053 9.40 4.00 ATOM 2249 HB VAL 139−7.099 12.106 32.049 1.00 0.00 0.053 0.00 0.00 ATOM 2250 CG1 VAL 139−7.221 12.782 34.109 1.00 0.00 −0.159 16.15 4.00 ATOM 2251 HG1 VAL 139−6.886 11.834 34.530 1.00 0.00 0.053 0.00 0.00 ATOM 2252 HG1 VAL 139−6.370 13.457 34.013 1.00 0.00 0.053 0.00 0.00 ATOM 2253 HG1 VAL 139−7.966 13.228 34.766 1.00 0.00 0.053 0.00 0.00 ATOM 2254 CG2 VAL 139−9.038 11.573 32.740 1.00 0.00 −0.159 16.15 4.00 ATOM 2255 HG2 VAL 139−8.725 10.611 33.146 1.00 0.00 0.053 0.00 0.00 ATOM 2256 HG2 VAL 139−9.830 11.988 33.361 1.00 0.00 0.053 0.00 0.00 ATOM 2257 HG2 VAL 139−9.408 11.434 31.724 1.00 0.00 0.053 0.00 0.00 ATOM 2258 N TYR 140−7.746 13.429 29.806 1.00 0.00 −0.650 9.00 −17.40 ATOM 2259 HN TYR 140−6.776 13.657 30.068 1.00 0.00 0.440 0.00 0.00 ATOM 2260 CA TYR 140−8.009 12.948 28.463 1.00 0.00 0.158 9.40 4.00 ATOM 2261 HA TYR 140−8.314 11.904 28.537 1.00 0.00 0.053 0.00 0.00 ATOM 2262 C TYR 140−6.837 13.000 27.482 1.00 0.00 0.396 9.82 4.00 ATOM 2263 O TYR 140−6.531 14.076 26.974 1.00 0.00 −0.396 8.17 −17.40 ATOM 2264 CB TYR 140−9.272 13.525 27.775 1.00 0.00 −0.106 12.77 4.00 ATOM 2265 HB1 TYR 140−10.200 13.247 28.273 1.00 0.00 0.053 0.00 0.00 ATOM 2266 HB2 TYR 140−9.390 13.196 26.742 1.00 0.00 0.053 0.00 0.00 ATOM 2267 CG TYR 140−9.286 15.016 27.718 1.00 0.00 0.000 7.26 0.60 ATOM 2268 CD1 TYR 140−8.719 15.699 26.664 1.00 0.00 −0.127 10.80 0.60 ATOM 2269 HD1 TYR 140−8.243 15.142 25.856 1.00 0.00 0.127 0.00 0.00 ATOM 2270 CD2 TYR 140−9.898 15.732 28.721 1.00 0.00 −0.127 10.80 0.60 ATOM 2271 HD2 TYR 140−10.361 15.206 29.555 1.00 0.00 0.127 0.00 0.00 ATOM 2272 CE1 TYR 140−8.746 17.074 26.618 1.00 0.00 −0.127 10.80 0.60 ATOM 2273 HE1 TYR 140−8.287 17.601 25.781 1.00 0.00 0.127 0.00 0.00 ATOM 2274 CE2 TYR 140−9.929 17.106 28.678 1.00 0.00 −0.127 10.80 0.60 ATOM 2275 HE2 TYR 140−10.413 17.662 29.480 1.00 0.00 0.127 0.00 0.00 ATOM 2276 CZ TYR 140−9.352 17.781 27.628 1.00 0.00 0.026 7.26 0.60 ATOM 2277 OH TYR 140−9.384 19.192 27.586 1.00 0.00 −0.451 10.94 −17.40 ATOM 2278 HH TYR 140−8.421 19.558 27.604 1.00 0.00 0.424 0.00 0.00 ATOM 2279 N ALA 141−6.158 11.842 27.166 1.00 0.00 −0.650 9.00 −17.40 ATOM 2280 HN ALA 141−6.390 10.966 27.656 1.00 0.00 0.440 0.00 0.00 ATOM 2281 CA ALA 141−5.111 11.839 26.143 1.00 0.00 0.158 9.40 4.00 ATOM 2282 HA ALA 141−5.485 12.020 25.135 1.00 0.00 0.053 0.00 0.00 ATOM 2283 C ALA 141−4.351 10.520 26.052 1.00 0.00 0.396 9.82 4.00 ATOM 2284 O ALA 141−4.249 9.784 27.029 1.00 0.00 −0.396 8.17 −17.40 ATOM 2285 CB ALA 141−4.018 12.954 26.349 1.00 0.00 −0.159 16.15 4.00 ATOM 2286 HB1 ALA 141−3.326 12.903 25.561 1.00 0.00 0.053 0.00 0.00 ATOM 2287 HB2 ALA 141−4.576 13.922 26.313 1.00 0.00 0.053 0.00 0.00 ATOM 2288 HB3 ALA 141−3.596 12.829 27.319 1.00 0.00 0.053 0.00 0.00 ATOM 2289 N SER 142−3.828 10.183 24.835 1.00 0.00 −0.650 9.00 −17.40 ATOM 2290 HN SER 142−3.993 10.848 24.066 1.00 0.00 0.440 0.00 0.00 ATOM 2291 CA SER 142−3.063 8.990 24.501 1.00 0.00 0.158 9.40 4.00 ATOM 2292 HA SER 142−3.496 8.146 25.038 1.00 0.00 0.053 0.00 0.00 ATOM 2293 C SER 142 −1.5969.058 24.866 1.00 0.00 0.396 9.82 4.00 ATOM 2294 O SER 142 −1.007 8.04025.229 1.00 0.00 −0.396 8.17 −17.40 ATOM 2295 CB SER 142 −3.106 8.63823.006 1.00 0.00 0.007 12.77 4.00 ATOM 2296 HB1 SER 142 −4.115 8.78622.622 1.00 0.00 0.053 0.00 0.00 ATOM 2297 HB2 SER 142 −2.817 7.59622.865 1.00 0.00 0.053 0.00 0.00 ATOM 2298 OG SER 142 −2.207 9.47322.292 1.00 0.00 −0.537 11.04 −17.40 ATOM 2299 HG SER 142 −1.418 9.73022.902 1.00 0.00 0.424 0.00 0.00 ATOM 2300 N TRP 143 −0.964 10.24824.752 1.00 0.00 −0.650 9.00 −17.40 ATOM 2301 HN TRP 143 −1.542 11.07624.552 1.00 0.00 0.440 0.00 0.00 ATOM 2302 CA TRP 143 0.465 10.44624.889 1.00 0.00 0.158 9.40 4.00 ATOM 2303 HA TRP 143 1.012 10.04724.034 1.00 0.00 0.053 0.00 0.00 ATOM 2304 C TRP 143 1.008 9.765 26.1181.00 0.00 0.396 9.82 4.00 ATOM 2305 O TRP 143 0.244 9.362 26.992 1.000.00 −0.396 8.17 −17.40 ATOM 2306 CB TRP 143 0.837 11.937 24.969 1.000.00 −0.106 12.77 4.00 ATOM 2307 HB1 TRP 143 0.400 12.349 25.878 1.000.00 0.053 0.00 0.00 ATOM 2308 HB2 TRP 143 0.434 12.437 24.088 1.00 0.000.053 0.00 0.00 ATOM 2309 CG TRP 143 2.319 12.208 25.010 1.00 0.00 0.0007.26 0.60 ATOM 2310 CD1 TRP 143 3.162 12.302 26.077 1.00 0.00 −0.17710.80 0.60 ATOM 2311 HD1 TRP 143 2.867 12.182 27.119 1.00 0.00 0.1270.00 0.00 ATOM 2312 CD2 TRP 143 3.115 12.435 23.839 1.00 0.00 0.000 6.800.60 ATOM 2313 NE1 TRP 143 4.439 12.570 25.642 1.00 0.00 −0.292 9.00−17.40 ATOM 2314 HE1 TRP 143 5.267 12.687 26.243 1.00 0.00 0.393 0.000.00 ATOM 2315 CE2 TRP 143 4.424 12.655 24.265 1.00 0.00 −0.050 6.800.60 ATOM 2316 CE3 TRP 143 2.783 12.453 22.514 1.00 0.00 −0.127 10.800.60 ATOM 2317 HD3 TRP 143 1.759 12.277 22.182 1.00 0.00 0.127 0.00 0.00ATOM 2318 CZ2 TRP 143 5.427 12.896 23.370 1.00 0.00 −0.127 10.80 0.60ATOM 2319 HZ2 TRP 143 6.452 13.062 23.700 1.00 0.00 0.127 0.00 0.00 ATOM2320 CZ3 TRP 143 3.796 12.703 21.615 1.00 0.00 −0.127 10.80 0.60 ATOM2321 HZ3 TRP 143 3.568 12.730 20.549 1.00 0.00 0.127 0.00 0.00 ATOM 2322CH2 TRP 143 5.093 12.920 22.034 1.00 0.00 −0.127 10.80 0.60 ATOM 2323HH2 TRP 143 5.868 13.114 21.292 1.00 0.00 0.127 0.00 0.00 ATOM 2324 NSER 144 2.358 9.599 26.211 1.00 0.00 −0.650 9.00 −17.40 ATOM 2325 HN SER144 2.971 9.941 25.457 1.00 0.00 0.440 0.00 0.00 ATOM 2326 CA SER 1442.929 8.944 27.365 1.00 0.00 0.158 9.40 4.00 ATOM 2327 HA SER 144 2.4239.228 28.287 1.00 0.00 0.053 0.00 0.00 ATOM 2328 C SER 144 4.389 9.28527.544 1.00 0.00 0.396 9.82 4.00 ATOM 2329 O SER 144 5.014 9.908 26.6861.00 0.00 −0.396 8.17 −17.40 ATOM 2330 CB SER 144 2.889 7.413 27.2681.00 0.00 0.007 12.77 4.00 ATOM 2331 HB1 SER 144 1.888 7.085 26.986 1.000.00 0.053 0.00 0.00 ATOM 2332 HB2 SER 144 3.149 6.973 28.230 1.00 0.000.053 0.00 0.00 ATOM 2333 OG SER 144 3.815 6.967 26.289 1.00 0.00 −0.53711.04 −17.40 ATOM 2334 HG SER 144 3.734 7.554 25.446 1.00 0.00 0.4240.00 0.00 ATOM 2335 N ARG 145G 4.945 8.885 28.719 1.00 0.00 −0.650 9.00−17.40 ATOM 2336 HN ARG 145G 4.317 8.450 29.410 1.00 0.00 0.440 0.000.00 ATOM 2337 CA ARG 145G 6.335 9.015 29.084 1.00 0.00 0.158 9.40 4.00ATOM 2338 HA ARG 145G 6.903 8.503 28.307 1.00 0.00 0.053 0.00 0.00 ATOM2339 C ARG 145G 6.480 8.362 30.423 1.00 0.00 0.396 9.82 4.00 ATOM 2340 OARG 145G 6.614 9.054 31.432 1.00 0.00 −0.396 8.17 −17.40 ATOM 2341 CBARG 145G 6.788 10.479 29.219 1.00 0.00 −0.106 12.77 4.00 ATOM 2342 HB1ARG 145G 6.136 10.972 29.939 1.00 0.00 0.053 0.00 0.00 ATOM 2343 HB2 ARG145G 6.708 10.952 28.240 1.00 0.00 0.053 0.00 0.00 ATOM 2344 CG ARG 145G8.229 10.656 29.702 1.00 0.00 −0.106 12.77 4.00 ATOM 2345 HG1 ARG 145G8.957 10.159 29.060 1.00 0.00 0.053 0.00 0.00 ATOM 2346 HG2 ARG 145G8.395 10.255 30.702 1.00 0.00 0.053 0.00 0.00 ATOM 2347 CD ARG 145G8.663 12.123 29.765 1.00 0.00 0.374 12.77 4.00 ATOM 2348 HD1 ARG 145G7.940 12.661 30.378 1.00 0.00 0.053 0.00 0.00 ATOM 2349 HD2 ARG 145G8.677 12.513 28.747 1.00 0.00 0.053 0.00 0.00 ATOM 2350 NE ARG 145G10.023 12.175 30.374 1.00 0.00 −0.819 9.00 −24.67 ATOM 2351 HE ARG 145G10.857 12.032 29.787 1.00 0.00 0.407 0.00 0.00 ATOM 2352 CZ ARG 145G10.158 12.412 31.713 1.00 0.00 0.796 6.95 4.00 ATOM 2353 NH1 ARG 145G9.053 12.598 32.492 1.00 0.00 −0.746 9.00 −24.67 ATOM 2354 HH1 ARG 145G9.158 12.776 33.500 1.00 0.00 0.407 0.00 0.00 ATOM 2355 HH1 ARG 145G8.113 12.560 32.071 1.00 0.00 0.407 0.00 0.00 ATOM 2356 NH2 ARG 145G11.399 12.470 32.280 1.00 0.00 −0.746 9.00 −24.67 ATOM 2357 HH2 ARG 145G11.496 12.648 33.289 1.00 0.00 0.407 0.00 0.00 ATOM 2358 HH2 ARG 145G12.237 12.334 31.698 1.00 0.00 0.407 0.00 0.00 ATOM 2359 N VAL 146 6.4747.008 30.452 1.00 0.00 −0.650 9.00 −17.40 ATOM 2360 HN VAL 146 6.4326.493 29.560 1.00 0.00 0.440 0.00 0.00 ATOM 2361 CA VAL 146 6.524 6.26031.681 1.00 0.00 0.158 9.40 4.00 ATOM 2362 HA VAL 146 7.291 6.662 32.3421.00 0.00 0.053 0.00 0.00 ATOM 2363 C VAL 146 6.842 4.818 31.407 1.000.00 0.396 9.82 4.00 ATOM 2364 O VAL 146 7.651 4.493 30.539 1.00 0.00−0.396 8.17 −17.40 ATOM 2365 CB VAL 146 5.234 6.263 32.450 1.00 0.00−0.053 9.40 4.00 ATOM 2366 HB VAL 146 5.251 5.501 33.230 1.00 0.00 0.0530.00 0.00 ATOM 2367 CG1 VAL 146 5.004 7.630 33.113 1.00 0.00 −0.15916.15 4.00 ATOM 2368 HG1 VAL 146 4.064 7.612 33.665 1.00 0.00 0.053 0.000.00 ATOM 2369 HG1 VAL 146 5.824 7.844 33.798 1.00 0.00 0.053 0.00 0.00ATOM 2370 HG1 VAL 146 4.959 8.403 32.346 1.00 0.00 0.053 0.00 0.00 ATOM2371 CG2 VAL 146 4.127 5.903 31.454 1.00 0.00 −0.159 16.15 4.00 ATOM2372 HG2 VAL 146 3.165 5.892 31.967 1.00 0.00 0.053 0.00 0.00 ATOM 2373HG2 VAL 146 4.102 6.642 30.653 1.00 0.00 0.053 0.00 0.00 ATOM 2374 HG2VAL 146 4.324 4.917 31.031 1.00 0.00 0.053 0.00 0.00 ATOM 2375 N GLN 1476.201 3.920 32.195 1.00 0.00 −0.650 9.00 −17.40 ATOM 2376 HN GLN 1475.487 4.276 32.846 1.00 0.00 0.440 0.00 0.00 ATOM 2377 CA GLN 147 6.4492.501 32.183 1.00 0.00 0.158 9.40 4.00 ATOM 2378 HA GLN 147 7.517 2.30032.098 1.00 0.00 0.053 0.00 0.00 ATOM 2379 C GLN 147 5.749 1.852 31.0161.00 0.00 0.396 9.82 4.00 ATOM 2380 O GLN 147 5.372 2.512 30.049 1.000.00 −0.396 8.17 −17.40 ATOM 2381 CB GLN 147 6.011 1.808 33.494 1.000.00 −0.106 12.77 4.00 ATOM 2382 HB1 GLN 147 4.926 1.704 33.478 1.000.00 0.053 0.00 0.00 ATOM 2383 HB2 GLN 147 6.327 2.431 34.330 1.00 0.000.053 0.00 0.00 ATOM 2384 CG GLN 147 6.604 0.411 33.710 1.00 0.00 −0.10612.77 4.00 ATOM 2385 HG1 GLN 147 7.689 0.502 33.730 1.00 0.00 0.053 0.000.00 ATOM 2386 HG2 GLN 147 6.285 −0.224 32.883 1.00 0.00 0.053 0.00 0.00ATOM 2387 CD GLN 147 6.082 −0.126 35.037 1.00 0.00 0.396 9.82 4.00 ATOM2388 OE1 GLN 147 6.126 −0.537 33.879 1.00 0.00 −0.396 8.17 −17.40 ATOM2389 NE2 GLN 147 6.465 0.979 35.732 1.00 0.00 −0.879 13.25 −17.40 ATOM2390 HE2 GLN 147 6.283 1.039 36.744 1.00 0.00 0.440 0.00 0.00 ATOM 2391HE2 GLN 147 6.936 1.755 35.246 1.00 0.00 0.440 0.00 0.00 ATOM 2392 N ALA148 5.618 0.506 31.076 1.00 0.00 −0.650 9.00 −17.40 ATOM 2393 HN ALA 1485.902 0.038 31.948 1.00 0.00 0.440 0.00 0.00 ATOM 2394 CA ALA 148 5.112−0.320 30.013 1.00 0.00 0.158 9.40 4.00 ATOM 2395 HA ALA 148 5.682−0.091 29.112 1.00 0.00 0.053 0.00 0.00 ATOM 2396 C ALA 148 3.656 −0.14229.669 1.00 0.00 0.396 9.82 4.00 ATOM 2397 O ALA 148 3.354 0.230 28.5371.00 0.00 −0.396 8.17 −17.40 ATOM 2398 CB ALA 148 5.312 −1.819 30.2961.00 0.00 −0.159 16.15 4.00 ATOM 2399 HB1 ALA 148 4.914 −2.402 29.4651.00 0.00 0.053 0.00 0.00 ATOM 2400 HB2 ALA 148 6.375 −2.029 30.410 1.000.00 0.053 0.00 0.00 ATOM 2401 HB3 ALA 148 4.788 −2.089 31.212 1.00 0.000.053 0.00 0.00 ATOM 2402 N ASP 149P 2.706 −0.356 30.611 1.00 0.00−0.650 9.00 −17.40 ATOM 2403 HN ASP 149P 2.959 −0.509 31.597 1.00 0.000.440 0.00 0.00 ATOM 2404 CA ASP 149P 1.323 −0.362 30.183 1.00 0.000.158 9.40 4.00 ATOM 2405 HA ASP 149P 1.216 0.208 29.260 1.00 0.00 0.0530.00 0.00 ATOM 2406 C ASP 149P 0.459 0.254 31.238 1.00 0.00 0.396 9.824.00 ATOM 2407 O ASP 149P −0.762 0.109 31.196 1.00 0.00 −0.396 8.17−17.40 ATOM 2408 CB ASP 149P 0.757 −1.790 30.047 1.00 0.00 −0.336 12.774.00 ATOM 2409 HB1 ASP 149P −0.306 −1.776 29.808 1.00 0.00 0.053 0.000.00 ATOM 2410 HB2 ASP 149P 0.876 −2.356 30.970 1.00 0.00 0.053 0.000.00 ATOM 2411 CG ASP 149P 1.462 −2.567 28.941 1.00 0.00 0.297 9.82 4.00ATOM 2412 OD1 ASP 149P 2.122 −1.934 28.076 1.00 0.00 −0.534 8.17 −18.95ATOM 2413 OD2 ASP 149P 1.332 −3.820 28.943 1.00 0.00 −0.534 8.17 −18.95ATOM 2414 N LEU 150 1.044 0.978 32.202 1.00 0.00 −0.650 9.00 −17.40 ATOM2415 HN LEU 150 2.058 1.155 32.193 1.00 0.00 0.440 0.00 0.00 ATOM 2416CA LEU 150 0.211 1.496 33.245 1.00 0.00 0.158 9.40 4.00 ATOM 2417 HA LEU150 −0.429 0.697 33.619 1.00 0.00 0.053 0.00 0.00 ATOM 2418 C LEU 150−0.625 2.601 32.697 1.00 0.00 0.396 9.82 4.00 ATOM 2419 O LEU 150 −0.7382.791 31.487 1.00 0.00 −0.396 8.17 −17.40 ATOM 2420 CB LEU 150 0.9922.056 34.447 1.00 0.00 −0.106 12.77 4.00 ATOM 2421 HB1 LEU 150 0.3592.549 35.184 1.00 0.00 0.053 0.00 0.00 ATOM 2422 HB2 LEU 150 1.740 2.79834.171 1.00 0.00 0.053 0.00 0.00 ATOM 2423 CG LEU 150 1.762 0.982 35.2331.00 0.00 −0.053 9.40 4.00 ATOM 2424 HG LEU 150 1.097 0.187 35.571 1.000.00 0.053 0.00 0.00 ATOM 2425 CD1 LEU 150 2.856 0.337 34.370 1.00 0.00−0.159 16.15 4.00 ATOM 2426 HD1 LEU 150 3.382 −0.417 34.954 1.00 0.000.053 0.00 0.00 ATOM 2427 HD1 LEU 150 2.401 −0.131 33.496 1.00 0.000.053 0.00 0.00 ATOM 2428 HD1 LEU 150 3.561 1.101 34.045 1.00 0.00 0.0530.00 0.00 ATOM 2429 CD2 LEU 150 2.300 1.541 36.560 1.00 0.00 −0.15916.15 4.00 ATOM 2430 HD2 LEU 150 2.839 0.757 37.092 1.00 0.00 0.053 0.000.00 ATOM 2431 HD2 LEU 150 2.974 2.373 36.357 1.00 0.00 0.053 0.00 0.00ATOM 2432 HD2 LEU 150 1.468 1.889 37.172 1.00 0.00 0.053 0.00 0.00 ATOM2433 N ASN 151 −1.305 3.316 33.608 1.00 0.00 −0.650 9.00 −17.40 ATOM2434 HN ASN 151 −1.259 3.037 34.598 1.00 0.00 0.440 0.00 0.00 ATOM 2435CA ASN 151 −2.090 4.452 33.242 1.00 0.00 0.158 9.40 4.00 ATOM 2436 HAASN 151 −1.833 4.796 32.240 1.00 0.00 0.053 0.00 0.00 ATOM 2437 C ASN151 −1.746 5.471 34.281 1.00 0.00 0.396 9.82 4.00 ATOM 2438 O ASN 151−1.506 5.115 35.433 1.00 0.00 −0.396 8.17 −17.40 ATOM 2439 CB ASN 151−3.598 4.169 33.321 1.00 0.00 −0.106 12.77 4.00 ATOM 2440 HB1 ASN 151−4.118 5.087 33.049 1.00 0.00 0.053 0.00 0.00 ATOM 2441 HB2 ASN 151−3.823 3.873 34.345 1.00 0.00 0.053 0.00 0.00 ATOM 2442 CG ASN 151−3.906 3.045 32.338 1.00 0.00 0.396 9.82 4.00 ATOM 2443 OD1 ASN 151−4.417 3.262 31.241 1.00 0.00 −0.396 8.17 −17.40 ATOM 2444 ND2 ASN 151−3.567 1.791 32.740 1.00 0.00 −0.879 13.25 −17.40 ATOM 2445 HD2 ASN 151−3.140 1.644 33.666 1.00 0.00 0.440 0.00 0.00 ATOM 2446 HD2 ASN 151−3.736 0.987 32.118 1.00 0.00 0.440 0.00 0.00 ATOM 2447 N CYS 152S−1.673 6.767 33.918 1.00 0.00 −0.65 9.00 −17.40 ATOM 2448 HN CYS 152S−1.879 7.071 32.956 1.00 0.00 0.44 0.00 0.00 ATOM 2449 CA CYS 152S−1.294 7.700 34.939 1.00 0.00 0.15 9.40 4.00 ATOM 2450 HA CYS 152S−1.745 7.385 35.879 1.00 0.00 0.05 0.00 0.00 ATOM 2451 C CYS 152S −1.7909.058 34.549 1.00 0.00 0.39 9.82 4.00 ATOM 2452 O CYS 152S −2.460 9.22033.531 1.00 0.00 −0.39 8.17 −17.40 ATOM 2453 CB CYS 152S 0.233 7.78235.130 1.00 0.00 −0.04 12.77 4.00 ATOM 2454 HB1 CYS 152S 0.740 8.32834.335 1.00 0.00 0.05 0.00 0.00 ATOM 2455 HB2 CYS 152S 0.719 6.80735.162 1.00 0.00 0.05 0.00 0.00 ATOM 2456 SG CYS 152S 0.726 8.612 36.6701.00 0.00 −0.25 19.93 6.40 ATOM 2457 HG CYS 152S 1.424 9.718 36.378 1.000.00 0.19 0.00 0.00 ATOM 2458 N MET 153 −1.490 10.070 35.389 1.00 0.00−0.650 9.00 −17.40 ATOM 2459 HN MET 153 −0.966 9.864 36.251 1.00 0.000.440 0.00 0.00 ATOM 2460 CA MET 153 −1.878 11.426 35.117 1.00 0.000.158 9.40 4.00 ATOM 2461 HA MET 153 −2.658 11.365 34.358 1.00 0.000.053 0.00 0.00 ATOM 2462 C MET 153 −0.638 12.116 34.625 1.00 0.00 0.3969.82 4.00 ATOM 2463 O MET 153 0.436 11.918 35.189 1.00 0.00 −0.396 8.17−17.40 ATOM 2464 CB MET 153 −2.308 12.205 36.374 1.00 0.00 −0.106 12.774.00 ATOM 2465 HB1 MET 153 −2.522 13.232 36.078 1.00 0.00 0.053 0.000.00 ATOM 2466 HB2 MET 153 −1.487 12.171 37.090 1.00 0.00 0.053 0.000.00 ATOM 2467 CG MET 153 −3.553 11.663 37.080 1.00 0.00 −0.041 12.774.00 ATOM 2468 HG1 MET 153 −3.660 12.189 38.028 1.00 0.00 0.053 0.000.00 ATOM 2469 HG2 MET 153 −3.411 10.594 37.243 1.00 0.00 0.053 0.000.00 ATOM 2470 SD MET 153 −5.107 11.871 36.164 1.00 0.00 −0.130 16.396.40 ATOM 2471 CE MET 153 −4.721 10.572 34.957 1.00 0.00 −0.094 16.154.00 ATOM 2472 HE1 MET 153 −5.540 10.482 34.244 1.00 0.00 0.053 0.000.00 ATOM 2473 HE2 MET 153 −3.804 10.829 34.425 1.00 0.00 0.053 0.000.00 ATOM 2474 HE3 MET 153 −4.585 9.622 35.475 1.00 0.00 0.053 0.00 0.00ATOM 2475 N LYS 154S −0.740 12.932 33.551 1.00 0.00 −0.650 9.00 −17.40ATOM 2476 HN LYS 154S −1.656 13.073 33.103 1.00 0.00 0.440 0.00 0.00ATOM 2477 CA LYS 154S 0.421 13.606 33.027 1.00 0.00 0.158 9.40 4.00 ATOM2478 HA LYS 154S 1.225 13.538 33.759 1.00 0.00 0.053 0.00 0.00 ATOM 2479C LYS 154S 0.070 15.043 32.773 1.00 0.00 0.396 9.82 4.00 ATOM 2480 O LYS154S −0.904 15.344 32.086 1.00 0.00 −0.396 8.17 −17.40 ATOM 2481 CB LYS154S 0.903 13.006 31.693 1.00 0.00 −0.106 12.77 4.00 ATOM 2482 HB1 LYS154S 0.115 13.146 30.953 1.00 0.00 0.053 0.00 0.00 ATOM 2483 HB2 LYS154S 1.101 11.945 31.849 1.00 0.00 0.053 0.00 0.00 ATOM 2484 CG LYS 154S2.181 13.634 31.128 1.00 0.00 −0.106 12.77 4.00 ATOM 2485 HG1 LYS 154S2.959 13.756 31.881 1.00 0.00 0.053 0.00 0.00 ATOM 2486 HG2 LYS 154S2.013 14.624 30.706 1.00 0.00 0.053 0.00 0.00 ATOM 2487 CD LYS 154S2.807 12.798 30.006 1.00 0.00 −0.106 12.77 4.00 ATOM 2488 HD1 LYS 154S2.076 12.698 29.202 1.00 0.00 0.053 0.00 0.00 ATOM 2489 HD2 LYS 154S3.067 11.819 30.409 1.00 0.00 0.053 0.00 0.00 ATOM 2490 CE LYS 154S4.077 13.412 29.411 1.00 0.00 0.099 12.77 4.00 ATOM 2491 HE1 LYS 154S4.767 13.687 30.208 1.00 0.00 0.053 0.00 0.00 ATOM 2492 HE2 LYS 154S3.826 14.303 28.836 1.00 0.00 0.053 0.00 0.00 ATOM 2493 NZ LYS 154S4.742 12.436 28.517 1.00 0.00 −0.045 13.25 39.20 ATOM 2494 HZ1 LYS 154S5.594 12.857 28.121 1.00 0.00 0.280 0.00 0.00 ATOM 2495 HZ2 LYS 154S4.993 11.593 29.053 1.00 0.00 0.280 0.00 0.00 ATOM 2496 HZ3 LYS 154S4.101 12.177 27.753 1.00 0.00 0.280 0.00 0.00 ATOM 2497 N ASP 155P 0.86315.970 33.345 1.00 0.00 −0.650 9.00 −17.40 ATOM 2498 HN ASP 155P 1.67415.650 33.892 1.00 0.00 0.440 0.00 0.00 ATOM 2499 CA ASP 155P 0.63117.384 33.228 1.00 0.00 0.158 9.40 4.00 ATOM 2500 HA ASP 155P −0.40417.657 33.433 1.00 0.00 0.053 0.00 0.00 ATOM 2501 C ASP 155P 0.93717.908 31.854 1.00 0.00 0.396 9.82 4.00 ATOM 2502 O ASP 155P 0.17118.697 31.303 1.00 0.00 −0.396 8.17 −17.40 ATOM 2503 CB ASP 155P 1.48018.197 34.218 1.00 0.00 −0.336 12.77 4.00 ATOM 2504 HB1 ASP 155P 1.37319.249 33.955 1.00 0.00 0.053 0.00 0.00 ATOM 2505 HB2 ASP 155P 2.51317.865 34.114 1.00 0.00 0.053 0.00 0.00 ATOM 2506 CG ASP 155P 0.94717.919 35.615 1.00 0.00 0.297 9.82 4.00 ATOM 2507 OD1 ASP 155P −0.26917.610 35.732 1.00 0.00 −0.534 8.17 −18.95 ATOM 2508 OD2 ASP 155P 1.74818.006 36.582 1.00 0.00 −0.534 8.17 −18.95 ATOM 2509 N LEU 156 2.06117.479 31.247 1.00 0.00 −0.650 9.00 −17.40 ATOM 2510 HN LEU 156 2.62116.722 31.664 1.00 0.00 0.440 0.00 0.00 ATOM 2511 CA LEU 156 2.47018.088 30.011 1.00 0.00 0.158 9.40 4.00 ATOM 2512 HA LEU 156 2.48419.170 30.134 1.00 0.00 0.053 0.00 0.00 ATOM 2513 C LEU 156 1.502 17.71428.939 1.00 0.00 0.396 9.82 4.00 ATOM 2514 O LEU 156 1.105 16.557 28.8161.00 0.00 −0.396 8.17 −17.40 ATOM 2515 CB LEU 156 3.910 17.699 29.6051.00 0.00 −0.106 12.77 4.00 ATOM 2516 HB1 LEU 156 3.894 16.657 29.2831.00 0.00 0.053 0.00 0.00 ATOM 2517 HB2 LEU 156 4.548 17.831 30.478 1.000.00 0.053 0.00 0.00 ATOM 2518 CG LEU 156 4.549 18.513 28.455 1.00 0.00−0.053 9.40 4.00 ATOM 2519 HG LEU 156 4.574 19.573 28.706 1.00 0.000.053 0.00 0.00 ATOM 2520 CD1 LEU 156 5.987 18.041 28.197 1.00 0.00−0.159 16.15 4.00 ATOM 2521 HD1 LEU 156 6.421 18.624 27.385 1.00 0.000.053 0.00 0.00 ATOM 2522 HD1 LEU 156 6.582 18.177 29.100 1.00 0.000.053 0.00 0.00 ATOM 2523 HD1 LEU 156 5.980 16.986 27.922 1.00 0.000.053 0.00 0.00 ATOM 2524 CD2 LEU 156 3.722 18.479 27.162 1.00 0.00−0.159 16.15 4.00 ATOM 2525 HD2 LEU 156 4.223 19.068 26.394 1.00 0.000.053 0.00 0.00 ATOM 2526 HD2 LEU 156 3.622 17.448 26.821 1.00 0.000.053 0.00 0.00 ATOM 2527 HD2 LEU 156 2.732 18.896 27.351 1.00 0.000.053 0.00 0.00 ATOM 2528 N TYR 157 1.087 18.718 28.136 1.00 0.00 −0.6509.00 −17.40 ATOM 2529 HN TYR 157 1.456 19.669 28.277 1.00 0.00 0.4400.00 0.00 ATOM 2530 CA TYR 157 0.139 18.474 27.090 1.00 0.00 0.158 9.404.00 ATOM 2531 HA TYR 157 −0.572 17.732 27.452 1.00 0.00 0.053 0.00 0.00ATOM 2532 C TYR 157 0.890 17.965 25.905 1.00 0.00 0.396 9.82 4.00 ATOM2533 O TYR 157 0.824 18.520 24.810 1.00 0.00 −0.396 8.17 −17.40 ATOM2534 CB TYR 157 −0.643 19.735 26.669 1.00 0.00 −0.106 12.77 4.00 ATOM2535 HB1 TYR 157 0.041 20.431 26.185 1.00 0.00 0.053 0.00 0.00 ATOM 2536HB2 TYR 157 −1.077 20.195 27.556 1.00 0.00 0.053 0.00 0.00 ATOM 2537 CGTYR 157 −1.726 19.340 25.716 1.00 0.00 0.000 7.26 0.60 ATOM 2538 CD1 TYR157 −2.848 18.686 26.174 1.00 0.00 −0.127 10.80 0.60 ATOM 2539 HD1 TYR157 −2.936 18.453 27.235 1.00 0.00 0.127 0.00 0.00 ATOM 2540 CD2 TYR 157−1.642 19.641 24.376 1.00 0.00 −0.127 10.80 0.60 ATOM 2541 HD2 TYR 157−0.768 20.170 23.994 1.00 0.00 0.127 0.00 0.00 ATOM 2542 CE1 TYR 157−3.859 18.321 25.316 1.00 0.00 −0.127 10.80 0.60 ATOM 2543 HE1 TYR 157−4.737 17.799 25.696 1.00 0.00 0.127 0.00 0.00 ATOM 2544 CE2 TYR 157−2.651 19.279 23.513 1.00 0.00 −0.127 10.80 0.60 ATOM 2545 HE2 TYR 157−2.569 19.520 22.453 1.00 0.00 0.127 0.00 0.00 ATOM 2546 CZ TYR 157−3.759 18.616 23.979 1.00 0.00 0.026 7.26 0.60 ATOM 2547 OH TYR 157−4.792 18.245 23.092 1.00 0.00 −0.451 10.94 −17.40 ATOM 2548 HH TYR 157−5.298 19.086 22.783 1.00 0.00 0.424 0.00 0.00 ATOM 2549 N ALA 158 1.64216.872 26.123 1.00 0.00 −0.650 9.00 −17.40 ATOM 2550 HN ALA 158 1.74416.544 27.094 1.00 0.00 0.440 0.00 0.00 ATOM 2551 CA ALA 158 2.31116.132 25.093 1.00 0.00 0.158 9.40 4.00 ATOM 2552 HA ALA 158 2.74816.801 24.352 1.00 0.00 0.053 0.00 0.00 ATOM 2553 C ALA 158 1.226 15.29424.507 1.00 0.00 0.396 9.82 4.00 ATOM 2554 O ALA 158 1.378 14.624 23.4861.00 0.00 −0.396 8.17 −17.40 ATOM 2555 CB ALA 158 3.406 15.203 25.6371.00 0.00 −0.159 16.15 4.00 ATOM 2556 HB1 ALA 158 3.875 14.670 24.8091.00 0.00 0.053 0.00 0.00 ATOM 2557 HB2 ALA 158 4.157 15.793 26.161 1.000.00 0.053 0.00 0.00 ATOM 2558 HB3 ALA 158 2.963 14.484 26.326 1.00 0.000.053 0.00 0.00 ATOM 2559 N MET 159 0.075 15.374 25.193 1.00 0.00 −0.6509.00 −17.40 ATOM 2560 HN MET 159 0.078 16.057 25.963 1.00 0.00 0.4400.00 0.00 ATOM 2561 CA MET 159 −1.153 14.666 25.028 1.00 0.00 0.158 9.404.00 ATOM 2562 HA MET 159 −1.009 13.602 25.221 1.00 0.00 0.053 0.00 0.00ATOM 2563 C MET 159 −1.666 14.827 23.636 1.00 0.00 0.396 9.82 4.00 ATOM2564 O MET 159 −2.370 13.944 23.154 1.00 0.00 −0.396 8.17 −17.40 ATOM2565 CB MET 159 −2.244 15.226 25.960 1.00 0.00 −0.106 12.77 4.00 ATOM2566 HB1 MET 159 −3.224 14.775 25.805 1.00 0.00 0.053 0.00 0.00 ATOM2567 HB2 MET 159 −2.406 16.298 25.848 1.00 0.00 0.053 0.00 0.00 ATOM2568 CG MET 159 −1.944 15.023 27.449 1.00 0.00 −0.041 12.77 4.00 ATOM2569 HG1 MET 159 −0.949 15.420 27.650 1.00 0.00 0.053 0.00 0.00 ATOM2570 HG2 MET 159 −1.984 13.954 27.659 1.00 0.00 0.053 0.00 0.00 ATOM2571 SD MET 159 −3.098 15.844 28.593 1.00 0.00 −0.130 16.39 −6.40 ATOM2572 CE MET 159 −2.151 17.389 28.729 1.00 0.00 −0.094 16.15 4.00 ATOM2573 HE1 MET 159 −2.669 18.076 29.397 1.00 0.00 0.053 0.00 0.00 ATOM2574 HE2 MET 159 −1.159 17.174 29.127 1.00 0.00 0.053 0.00 0.00 ATOM2575 HE3 MET 159 −2.054 17.844 27.743 1.00 0.00 0.053 0.00 0.00 ATOM2576 N SER 160 −1.322 15.947 22.970 1.00 0.00 −0.650 9.00 −17.40 ATOM2577 HN SER 160 −0.640 16.574 23.420 1.00 0.00 0.440 0.00 0.00 ATOM 2578CA SER 160 −1.828 16.339 21.680 1.00 0.00 0.158 9.40 4.00 ATOM 2579 HASER 160 −2.807 16.810 21.756 1.00 0.00 0.053 0.00 0.00 ATOM 2580 C SER160 −1.974 15.167 20.763 1.00 0.00 0.396 9.82 4.00 ATOM 2581 O SER 160−3.070 14.897 20.285 1.00 0.00 −0.396 8.17 −17.40 ATOM 2582 CB SER 160−0.883 17.315 20.956 1.00 0.00 0.007 12.77 4.00 ATOM 2583 HB1 SER 160−1.296 17.616 19.993 1.00 0.00 0.053 0.00 0.00 ATOM 2584 HB2 SER 1600.088 16.855 20.775 1.00 0.00 0.053 0.00 0.00 ATOM 2585 OG SER 160−0.675 18.487 21.728 1.00 0.00 −0.537 11.04 −17.40 ATOM 2586 HG SER 1600.177 18.965 21.403 1.00 0.00 0.424 0.00 0.00 ATOM 2587 N ALA 161 −0.90014.404 20.514 1.00 0.00 −0.650 9.00 −17.40 ATOM 2588 HN ALA 161 −0.00714.584 20.994 1.00 0.00 0.440 0.00 0.00 ATOM 2589 CA ALA 161 −1.01513.332 19.566 1.00 0.00 0.158 9.40 4.00 ATOM 2590 HA ALA 161 −1.28013.716 18.581 1.00 0.00 0.053 0.00 0.00 ATOM 2591 C ALA 161 −2.07412.361 19.992 1.00 0.00 0.396 9.82 4.00 ATOM 2592 O ALA 161 −2.18412.021 21.168 1.00 0.00 −0.396 8.17 −17.40 ATOM 2593 CB ALA 161 0.28812.538 19.378 1.00 0.00 −0.159 16.15 4.00 ATOM 2594 HB1 ALA 161 0.12811.744 18.648 1.00 0.00 0.053 0.00 0.00 ATOM 2595 HB2 ALA 161 1.07213.205 19.022 1.00 0.00 0.053 0.00 0.00 ATOM 2596 HB3 ALA 161 0.58812.100 20.330 1.00 0.00 0.053 0.00 0.00 ATOM 2597 N ASN 162 −2.87211.884 19.009 1.00 0.00 −0.650 9.00 −17.40 ATOM 2598 HN ASN 162 −2.72512.242 18.054 1.00 0.00 0.440 0.00 0.00 ATOM 2599 CA ASN 162 −3.91210.909 19.207 1.00 0.00 0.158 9.40 4.00 ATOM 2600 HA ASN 162 −4.62610.899 18.384 1.00 0.00 0.053 0.00 0.00 ATOM 2601 C ASN 162 −4.69311.167 20.451 1.00 0.00 0.396 9.82 4.00 ATOM 2602 O ASN 162 −4.34010.693 21.528 1.00 0.00 −0.396 8.17 −17.40 ATOM 2603 CB ASN 162 −3.3749.467 19.268 1.00 0.00 −0.106 12.77 4.00 ATOM 2604 HB1 ASN 162 −2.6529.391 20.081 1.00 0.00 0.053 0.00 0.00 ATOM 2605 HB2 ASN 162 −2.8929.227 18.320 1.00 0.00 0.053 0.00 0.00 ATOM 2606 CG ASN 162 −4.535 8.51419.515 1.00 0.00 0.396 9.82 4.00 ATOM 2607 OD1 ASN 162 −4.927 8.31220.663 1.00 0.00 −0.396 8.17 −17.40 ATOM 2608 ND2 ASN 162 −5.090 7.91318.428 1.00 0.00 −0.879 13.25 17.40 ATOM 2609 HD2 ASN 162 −4.725 8.11517.485 1.00 0.00 0.440 0.00 0.00 ATOM 2610 HD2 ASN 162 −5.874 7.25518.547 1.00 0.00 0.440 0.00 0.00 ATOM 2611 N TRP 163 −5.781 11.95420.352 1.00 0.00 −0.650 9.00 −17.40 ATOM 2612 HN TRP 163 −6.063 12.38119.458 1.00 0.00 0.440 0.00 0.00 ATOM 2613 CA TRP 163 −6.523 12.16421.555 1.00 0.00 0.158 9.40 4.00 ATOM 2614 HA TRP 163 −6.299 11.36522.262 1.00 0.00 0.053 0.00 0.00 ATOM 2615 C TRP 163 −7.984 12.16121.243 1.00 0.00 0.396 9.82 4.00 ATOM 2616 O TRP 163 −8.405 12.59220.171 1.00 0.00 −0.396 8.17 −17.40 ATOM 2617 CB TRP 163 −6.124 13.46622.273 1.00 0.00 −0.106 12.77 4.00 ATOM 2618 HB1 TRP 163 −5.060 13.11322.504 1.00 0.00 0.053 0.00 0.00 ATOM 2619 HB2 TRP 163 −6.714 13.14423.185 1.00 0.00 0.053 0.00 0.00 ATOM 2620 CG TRP 163 −6.352 14.72521.478 1.00 0.00 0.000 7.26 0.60 ATOM 2621 CD1 TRP 163 −5.788 15.10620.299 1.00 0.00 −0.177 10.80 0.60 ATOM 2622 HD1 TRP 163 −5.120 14.48819.698 1.00 0.00 0.127 0.00 0.00 ATOM 2623 CD2 TRP 163 −7.145 15.83421.925 1.00 0.00 0.000 6.80 0.60 ATOM 2624 NE1 TRP 163 −6.181 16.38019.976 1.00 0.00 −0.292 9.00 −17.40 ATOM 2625 HE1 TRP 163 −5.901 16.90219.133 1.00 0.00 0.393 0.00 0.00 ATOM 2626 CE2 TRP 163 −7.014 16.84220.971 1.00 0.00 −0.050 6.80 0.60 ATOM 2627 CE3 TRP 163 −7.903 16.00523.048 1.00 0.00 −0.127 10.80 0.60 ATOM 2628 HE3 TRP 163 −7.990 15.21923.798 1.00 0.00 0.127 0.00 0.00 ATOM 2629 CZ2 TRP 163 −7.644 18.04321.126 1.00 0.00 −0.127 10.80 0.60 ATOM 2630 HZ2 TRP 163 −7.534 18.83920.390 1.00 0.00 0.127 0.00 0.00 ATOM 2631 CZ3 TRP 163 −8.552 17.21023.193 1.00 0.00 −0.127 10.80 0.60 ATOM 2632 HZ3 TRP 163 −9.178 17.37824.068 1.00 0.00 0.127 0.00 0.00 ATOM 2633 CH2 TRP 163 −8.423 18.20822.249 1.00 0.00 −0.127 10.80 0.60 ATOM 2634 HH2 TRP 163 −8.950 19.15022.396 1.00 0.00 0.127 0.00 0.00 ATOM 2635 N LYS 164S −8.794 11.63122.185 1.00 0.00 −0.650 9.00 −17.40 ATOM 2636 HN LYS 164S −8.375 11.23923.040 1.00 0.00 0.440 0.00 0.00 ATOM 2637 CA LYS 164S −10.216 11.59622.031 1.00 0.00 0.158 9.40 4.00 ATOM 2638 HA LYS 164S −10.422 11.74820.971 1.00 0.00 0.053 0.00 0.00 ATOM 2639 C LYS 164S −10.767 12.69522.870 1.00 0.00 0.396 9.82 4.00 ATOM 2640 O LYS 164S −10.240 13.01323.935 1.00 0.00 −0.396 8.17 −17.40 ATOM 2641 CB LYS 164S −10.863 10.26522.457 1.00 0.00 −0.106 12.77 4.00 ATOM 2642 HB1 LYS 164S −10.530 9.48821.768 1.00 0.00 0.053 0.00 0.00 ATOM 2643 HB2 LYS 164S −11.945 10.38122.411 1.00 0.00 0.053 0.00 0.00 ATOM 2644 CG LYS 164S −10.505 9.81223.874 1.00 0.00 −0.106 12.77 4.00 ATOM 2645 HG1 LYS 164S −11.025 8.90624.187 1.00 0.00 0.053 0.00 0.00 ATOM 2646 HG2 LYS 164S −10.737 10.55124.640 1.00 0.00 0.053 0.00 0.00 ATOM 2647 CD LYS 164S −9.019 9.50124.060 1.00 0.00 −0.106 12.77 4.00 ATOM 2648 HD1 LYS 164S −8.370 10.36523.914 1.00 0.00 0.053 0.00 0.00 ATOM 2649 HD2 LYS 164S −8.642 8.74423.371 1.00 0.00 0.053 0.00 0.00 ATOM 2650 CE LYS 164S −8.673 8.97625.455 1.00 0.00 0.099 12.77 4.00 ATOM 2651 HE1 LYS 164S −9.315 8.13025.702 1.00 0.00 0.053 0.00 0.00 ATOM 2652 HE2 LYS 164S −8.820 9.76326.194 1.00 0.00 0.053 0.00 0.00 ATOM 2653 NZ LYS 164S −7.260 8.53725.491 1.00 0.00 −0.045 13.25 −39.20 ATOM 2654 HZ1 LYS 164S −7.033 8.18426.432 1.00 0.00 0.280 0.00 0.00 ATOM 2655 HZ2 LYS 164S −7.115 7.78624.800 1.00 0.00 0.280 0.00 0.00 ATOM 2656 HZ3 LYS 164S −6.646 9.33325.265 1.00 0.00 0.280 0.00 0.00 ATOM 2657 N TYR 165 −11.848 13.32422.377 1.00 0.00 −0.650 9.00 −17.40 ATOM 2658 HN TYR 165 −12.299 12.96221.525 1.00 0.00 0.440 0.00 0.00 ATOM 2659 CA TYR 165 −12.380 14.48523.015 1.00 0.00 0.158 9.40 4.00 ATOM 2660 HA TYR 165 −11.937 14.49624.010 1.00 0.00 0.053 0.00 0.00 ATOM 2661 C TYR 165 −13.858 14.28623.031 1.00 0.00 0.396 9.82 4.00 ATOM 2662 O TYR 165 −14.420 13.68422.116 1.00 0.00 −0.396 8.17 −17.40 ATOM 2663 CB TYR 165 −11.990 15.72522.181 1.00 0.00 −0.106 12.77 4.00 ATOM 2664 HB1 TYR 165 −12.612 15.74221.286 1.00 0.00 0.053 0.00 0.00 ATOM 2665 HB2 TYR 165 −10.936 15.63921.916 1.00 0.00 0.053 0.00 0.00 ATOM 2666 CG TYR 165 −12.173 17.03122.882 1.00 0.00 0.000 7.26 0.60 ATOM 2667 CD1 TYR 165 −11.515 17.30224.062 1.00 0.00 −0.127 10.80 0.60 ATOM 2668 HD1 TYR 165 −10.869 16.54224.504 1.00 0.00 0.127 0.00 0.00 ATOM 2669 CD2 TYR 165 −12.957 18.01122.316 1.00 0.00 −0.127 10.80 0.60 ATOM 2670 HD2 TYR 165 −13.462 17.82221.368 1.00 0.00 0.127 0.00 0.00 ATOM 2671 CE1 TYP. 165 −11.661 18.51624.689 1.00 0.00 −0.127 10.80 0.60 ATOM 2672 HE1 TYR 165 −11.147 18.71325.629 1.00 0.00 0.127 0.00 0.00 ATOM 2673 CE2 TYR 165 −13.105 19.22522.939 1.00 0.00 −0.127 10.80 0.60 ATOM 2674 HE2 TYR 165 −13.738 19.99022.492 1.00 0.00 0.127 0.00 0.00 ATOM 2675 CZ TYR 165 −12.459 19.47824.121 1.00 0.00 0.026 7.26 0.60 ATOM 2676 OH TYR 165 −12.615 20.73024.748 1.00 0.00 −0.451 10.94 −17.40 ATOM 2677 HH TYR 165 −11.790 21.31624.555 1.00 0.00 0.424 0.00 0.00 ATOM 2678 N LEU 166 −14.526 14.74624.103 1.00 0.00 −0.650 9.00 −17.40 ATOM 2679 HN LEU 166 −14.019 15.22824.859 1.00 0.00 0.440 0.00 0.00 ATOM 2680 CA LEU 166 −15.944 14.56324.191 1.00 0.00 0.158 9.40 4.00 ATOM 2681 HA LEU 166 −16.228 13.68323.614 1.00 0.00 0.053 0.00 0.00 ATOM 2682 C LEU 166 −16.629 15.76823.642 1.00 0.00 0.396 9.82 4.00 ATOM 2683 O LEU 166 −16.036 16.82623.436 1.00 0.00 −0.396 8.17 −17.40 ATOM 2684 CB LEU 166 −16.483 14.34225.626 1.00 0.00 −0.106 12.77 4.00 ATOM 2685 HB1 LEU 166 −17.553 14.54925.615 1.00 0.00 0.053 0.00 0.00 ATOM 2686 HB2 LEU 166 −15.956 15.02926.288 1.00 0.00 0.053 0.00 0.00 ATOM 2687 CG LEU 166 −16.305 12.92226.216 1.00 0.00 −0.053 9.40 4.00 ATOM 2688 HG LEU 166 −16.457 12.92227.295 1.00 0.00 0.053 0.00 0.00 ATOM 2689 CD1 LEU 166 −17.309 11.93825.602 1.00 0.00 −0.159 16.15 4.00 ATOM 2690 HD1 LEU 166 −17.160 10.94826.035 1.00 0.00 0.053 0.00 0.00 ATOM 2691 HD1 LEU 166 −18.324 12.27625.810 1.00 0.00 0.053 0.00 0.00 ATOM 2692 HD1 LEU 166 −17.157 11.88824.523 1.00 0.00 0.053 0.00 0.00 ATOM 2693 CD2 LEU 166 −14.865 12.41326.085 1.00 0.00 −0.159 16.15 4.00 ATOM 2694 HD2 LEU 166 −14.792 11.41326.513 1.00 0.00 0.053 0.00 0.00 ATOM 2695 HD2 LEU 166 −14.586 12.37725.031 1.00 0.00 0.053 0.00 0.00 ATOM 2696 HD2 LEU 166 −14.191 13.08526.616 1.00 0.00 0.053 0.00 0.00 ATOM 2697 N ILE 167 −17.928 15.58023.363 1.00 0.00 −0.650 9.00 −17.40 ATOM 2698 HN ILE 167 −18.310 14.63723.524 1.00 0.00 0.440 0.00 0.00 ATOM 2699 CA ILE 167 −18.827 16.56922.863 1.00 0.00 0.158 9.40 4.00 ATOM 2700 HA ILE 167 −18.387 16.97021.949 1.00 0.00 0.053 0.00 0.00 ATOM 2701 C ILE 167 −18.960 17.61923.921 1.00 0.00 0.396 9.82 4.00 ATOM 2702 O ILE 167 −19.043 18.80923.621 1.00 0.00 −0.396 8.17 −17.40 ATOM 2703 CB ILE 167 −20.186 15.96422.635 1.00 0.00 −0.053 9.40 4.00 ATOM 2704 HB ILE 167 −20.089 15.22621.838 1.00 0.00 0.053 0.00 0.00 ATOM 2705 CG1 ILE 167 −21.186 16.98722.077 1.00 0.00 −0.106 12.77 4.00 ATOM 2706 HG1 ILE 167 −20.787 17.54321.228 1.00 0.00 0.053 0.00 0.00 ATOM 2707 HG1 ILE 167 −21.480 17.73122.816 1.00 0.00 0.053 0.00 0.00 ATOM 2708 CG2 ILE 167 −20.630 15.30623.952 1.00 0.00 −0.159 16.15 4.00 ATOM 2709 HG2 ILE 167 −21.614 14.85623.820 1.00 0.00 0.053 0.00 0.00 ATOM 2710 HG2 ILE 167 −19.913 14.53424.232 1.00 0.00 0.053 0.00 0.00 ATOM 2711 HG2 ILE 167 −20.677 16.06024.737 1.00 0.00 0.053 0.00 0.00 ATOM 2712 CD1 ILE 167 −22.480 16.33821.589 1.00 0.00 −0.159 16.15 4.00 ATOM 2713 HD1 ILE 167 −23.150 17.10621.205 1.00 0.00 0.053 0.00 0.00 ATOM 2714 HD1 ILE 167 −22.253 15.62520.795 1.00 0.00 0.053 0.00 0.00 ATOM 2715 HD1 ILE 167 −22.961 15.81722.417 1.00 0.00 0.053 0.00 0.00 ATOM 2716 N ASN 168 −18.937 17.19125.197 1.00 0.00 −0.650 9.00 −17.40 ATOM 2717 HN ASN 168 −18.717 16.20125.379 1.00 0.00 0.440 0.00 0.00 ATOM 2718 CA ASN 168 −19.204 18.05126.314 1.00 0.00 0.158 9.40 4.00 ATOM 2719 HA ASN 168 −20.201 18.49026.290 1.00 0.00 0.053 0.00 0.00 ATOM 2720 C ASN 168 −18.263 19.20726.407 1.00 0.00 0.396 9.82 4.00 ATOM 2721 O ASN 168 −18.725 20.33526.576 1.00 0.00 −0.396 8.17 −17.40 ATOM 2722 CB ASN 168 −19.123 17.33427.677 1.00 0.00 −0.106 12.77 4.00 ATOM 2723 HB1 ASN 168 −19.064 18.07028.478 1.00 0.00 0.053 0.00 0.00 ATOM 2724 HB2 ASN 168 −18.236 16.70027.708 1.00 0.00 0.053 0.00 0.00 ATOM 2725 CG ASN 168 −20.362 16.47127.880 1.00 0.00 0.396 9.82 4.00 ATOM 2726 OD1 ASN 168 −21.484 16.91527.640 1.00 0.00 −0.396 8.17 −17.40 ATOM 2727 ND2 ASN 168 −20.162 15.20828.343 1.00 0.00 −0.879 13.25 −17.40 ATOM 2728 HD2 ASN 168 −19.20614.874 28.531 1.00 0.00 0.440 0.00 0.00 ATOM 2729 HD2 ASN 168 −20.96614.585 28.505 1.00 0.00 0.440 0.00 0.00 ATOM 2730 N LEU 169 −16.93418.989 26.299 1.00 0.00 −0.650 9.00 −17.40 ATOM 2731 HN LEU 169 −16.55918.065 26.037 1.00 0.00 0.440 0.00 0.00 ATOM 2732 CA LEU 169 −16.06620.104 26.566 1.00 0.00 0.158 9.40 4.00 ATOM 2733 HA LEU 169 −16.21120.479 27.578 1.00 0.00 0.053 0.00 0.00 ATOM 2734 C LEU 169 −16.32921.226 25.621 1.00 0.00 0.396 9.82 4.00 ATOM 2735 O LEU 169 −16.75622.296 26.050 1.00 0.00 −0.396 8.17 −17.40 ATOM 2736 CB LEU 169 −14.57019.754 26.521 1.00 0.00 −0.106 12.77 4.00 ATOM 2737 HB1 LEU 169 −13.94420.646 26.543 1.00 0.00 0.053 0.00 0.00 ATOM 2738 HB2 LEU 169 −14.30919.203 25.616 1.00 0.00 0.053 0.00 0.00 ATOM 2739 CG LEU 169 −14.15118.881 27.715 1.00 0.00 −0.053 9.40 4.00 ATOM 2740 HG LEU 169 −14.63517.904 27.693 1.00 0.00 0.053 0.00 0.00 ATOM 2741 CD1 LEU 169 −12.63718.631 27.736 1.00 0.00 −0.159 16.15 4.00 ATOM 2742 HD1 LEU 169 −12.38218.010 28.595 1.00 0.00 0.053 0.00 0.00 ATOM 2743 HD1 LEU 169 −12.33918.121 26.819 1.00 0.00 0.053 0.00 0.00 ATOM 2744 HD1 LEU 169 −12.11119.583 27.808 1.00 0.00 0.053 0.00 0.00 ATOM 2745 CD2 LEU 169 −14.67719.480 29.027 1.00 0.00 −0.159 16.15 4.00 ATOM 2746 HD2 LEU 169 −14.37118.850 29.862 1.00 0.00 0.053 0.00 0.00 ATOM 2747 HD2 LEU 169 −14.26820.481 29.159 1.00 0.00 0.053 0.00 0.00 ATOM 2748 HD2 LEU 169 −15.76519.534 28.991 1.00 0.00 0.053 0.00 0.00 ATOM 2749 N CYS 170S −16.14920.990 24.307 1.00 0.00 −0.65 9.00 −17.40 ATOM 2750 HN CYS 170S −15.82620.052 24.027 1.00 0.00 0.44 0.00 0.00 ATOM 2751 CA CYS 170S −16.37621.959 23.265 1.00 0.00 0.15 9.40 4.00 ATOM 2752 HA CYS 170S −15.90821.666 22.324 1.00 0.00 0.05 0.00 0.00 ATOM 2753 C CYS 170S −15.82023.321 23.623 1.00 0.00 0.39 9.82 4.00 ATOM 2754 O CYS 170S −16.19424.320 23.012 1.00 0.00 −0.39 8.17 −17.40 ATOM 2755 CB CYS 170S −17.88222.085 22.955 1.00 0.00 −0.04 12.77 4.00 ATOM 2756 HB1 CYS 170S −18.36622.571 23.801 1.00 0.00 0.05 0.00 0.00 ATOM 2757 HB2 CYS 170S −18.28621.083 22.804 1.00 0.00 0.05 0.00 0.00 ATOM 2758 SG CYS 170S −18.25523.060 21.470 1.00 0.00 −0.25 19.93 6.40 ATOM 2759 HG CYS 170S −17.66824.261 21.564 1.00 0.00 0.19 0.00 0.00 ATOM 2760 N GLY 171 −14.90123.406 24.606 1.00 0.00 −0.650 9.00 −17.40 ATOM 2761 HN GLY 171 −14.58022.536 25.054 1.00 0.00 0.440 0.00 0.00 ATOM 2762 CA GLY 171 −14.35024.650 25.056 1.00 0.00 0.105 9.40 4.00 ATOM 2763 HA1 GLY 171 −13.85224.511 26.016 1.00 0.00 0.053 0.00 0.00 ATOM 2764 HA2 GLY 171 −15.14325.388 25.171 1.00 0.00 0.053 0.00 0.00 ATOM 2765 C GLY 171 −13.35825.155 24.065 1.00 0.00 0.396 9.82 4.00 ATOM 2766 O GLY 171 −13.20026.360 23.877 1.00 0.00 −0.396 8.17 −17.40 ATOM 2767 N MET 172 −12.65924.221 23.404 1.00 0.00 −0.650 9.00 −17.40 ATOM 2768 HN MET 172 −12.91223.229 23.521 1.00 0.00 0.440 0.00 0.00 ATOM 2769 CA MET 172 −11.57024.563 22.540 1.00 0.00 0.158 9.40 4.00 ATOM 2770 HA MET 172 −10.84225.185 23.060 1.00 0.00 0.053 0.00 0.00 ATOM 2771 C MET 172 −12.05425.317 21.348 1.00 0.00 0.396 9.82 4.00 ATOM 2772 O MET 172 −11.24225.901 20.632 1.00 0.00 −0.396 8.17 −17.40 ATOM 2773 CB MET 172 −10.73223.369 22.054 1.00 0.00 −0.106 12.77 4.00 ATOM 2774 HB1 MET 172 −11.24722.819 21.266 1.00 0.00 0.053 0.00 0.00 ATOM 2775 HB2 MET 172 −10.53122.671 22.866 1.00 0.00 0.053 0.00 0.00 ATOM 2776 CG MET 172 −9.38323.830 21.493 1.00 0.00 −0.041 12.77 4.00 ATOM 2777 HG1 MET 172 −8.91824.485 22.229 1.00 0.00 0.053 0.00 0.00 ATOM 2778 HG2 MET 172 −9.57024.362 20.560 1.00 0.00 0.053 0.00 0.00 ATOM 2779 SD MET 172 −8.19222.508 21.125 1.00 0.00 −0.130 16.39 −6.40 ATOM 2780 CE MET 172 −9.03821.971 19.612 1.00 0.00 −0.094 16.15 4.00 ATOM 2781 HE1 MET 172 −8.49421.137 19.167 1.00 0.00 0.053 0.00 0.00 ATOM 2782 HE2 MET 172 −10.05221.654 19.855 1.00 0.00 0.053 0.00 0.00 ATOM 2783 HE3 MET 172 −9.07622.798 18.903 1.00 0.00 0.053 0.00 0.00 ATOM 2784 N ASP 173P −13.38225.324 21.113 1.00 0.00 −0.650 9.00 −17.40 ATOM 2785 HN ASP 173P −14.00324.872 21.798 1.00 0.00 0.440 0.00 0.00 ATOM 2786 CA ASP 173P −13.97125.932 19.951 1.00 0.00 0.158 9.40 4.00 ATOM 2787 HA ASP 173P −13.77025.330 19.064 1.00 0.00 0.053 0.00 0.00 ATOM 2788 C ASP 173P −13.40627.300 19.735 1.00 0.00 0.396 9.82 4.00 ATOM 2789 O ASP 173P −13.22627.693 18.584 1.00 0.00 −0.396 8.17 −17.40 ATOM 2790 CB ASP 173P −15.49826.087 20.039 1.00 0.00 −0.336 12.77 4.00 ATOM 2791 HB1 ASP 173P −15.81926.766 19.249 1.00 0.00 0.053 0.00 0.00 ATOM 2792 HB2 ASP 173P −15.74426.494 21.019 1.00 0.00 0.053 0.00 0.00 ATOM 2793 CG ASP 173P −16.12824.717 19.855 1.00 0.00 0.297 9.82 4.00 ATOM 2794 OD1 ASP 173P −15.48723.703 20.243 1.00 0.00 −0.534 6.17 −18.95 ATOM 2795 OD2 ASP 173P−17.268 24.673 19.320 1.00 0.00 −0.534 8.17 −18.95 ATOM 2796 N PHE 174−13.123 28.067 20.811 1.00 0.00 −0.650 9.00 −17.40 ATOM 2797 HN PHE 174−13.337 27.733 21.761 1.00 0.00 0.440 0.00 0.00 ATOM 2798 CA PHE 174−12.518 29.357 20.609 1.00 0.00 0.158 9.40 4.00 ATOM 2799 HA PHE 174−13.239 29.962 20.060 1.00 0.00 0.053 0.00 0.00 ATOM 2800 C PHE 174−11.264 29.130 19.822 1.00 0.00 0.396 9.82 4.00 ATOM 2801 O PHE 174−10.409 28.321 20.179 1.00 0.00 −0.396 8.17 −17.40 ATOM 2802 CB PHE 174−12.147 30.086 21.912 1.00 0.00 −0.106 12.77 4.00 ATOM 2803 HB1 PHE 174−11.547 30.955 21.641 1.00 0.00 0.053 0.00 0.00 ATOM 2804 HB2 PHE 174−11.579 29.387 22.527 1.00 0.00 0.053 0.00 0.00 ATOM 2805 CG PHE 174−13.418 30.488 22.577 1.00 0.00 0.000 7.26 0.60 ATOM 2806 CD1 PHE 174−14.124 29.587 23.339 1.00 0.00 −0.127 10.80 0.60 ATOM 2807 HD1 PHE 174−13.750 28.569 23.456 1.00 0.00 0.127 0.00 0.00 ATOM 2808 CD2 PHE 174−13.903 31.770 22.442 1.00 0.00 −0.127 10.80 0.60 ATOM 2809 HD2 PHE 174−13.352 32.494 21.842 1.00 0.00 0.127 0.00 0.00 ATOM 2810 CE1 PHE 174−15.297 29.956 23.955 1.00 0.00 −0.127 10.80 0.60 ATOM 2811 HE1 PHE 174−15.848 29.232 24.555 1.00 0.00 0.127 0.00 0.00 ATOM 2812 CE2 PHE 174−15.075 32.145 23.056 1.00 0.00 −0.127 10.80 0.60 ATOM 2813 HE2 PHE 174−15.449 33.162 22.941 1.00 0.00 0.127 0.00 0.00 ATOM 2814 CZ PHE 174−15.774 31.237 23.814 1.00 0.00 −0.127 10.80 0.60 ATOM 2815 HZ PHE 174−16.703 31.531 24.301 1.00 0.00 0.127 0.00 0.00 ATOM 2816 N PRO 175−11.189 29.818 18.719 1.00 0.00 −0.422 9.00 −17.40 ATOM 2817 CA PRO 175−10.109 29.642 17.784 1.00 0.00 0.158 9.40 4.00 ATOM 2818 HA PRO 175−9.859 28.581 17.750 1.00 0.00 0.053 0.00 0.00 ATOM 2819 CD PRO 175−12.386 30.341 18.081 1.00 0.00 0.105 12.77 4.00 ATOM 2820 HD1 PRO 175−12.761 31.093 18.775 1.00 0.00 0.053 0.00 0.00 ATOM 2821 HD2 PRO 175−13.040 29.475 17.972 1.00 0.00 0.053 0.00 0.00 ATOM 2822 C PRO 175−8.858 30.384 18.116 1.00 0.00 0.396 9.82 4.00 ATOM 2823 O PRO 175−8.906 31.353 18.872 1.00 0.00 −0.396 8.17 −17.40 ATOM 2824 CB PRO 175−10.664 30.055 16.419 1.00 0.00 −0.106 12.77 4.00 ATOM 2825 HB1 PRO 175−10.904 29.113 15.924 1.00 0.00 0.053 0.00 0.00 ATOM 2826 HB2 PRO 175−9.850 30.606 15.947 1.00 0.00 0.053 0.00 0.00 ATOM 2827 CG PRO 175−11.893 30.918 16.747 1.00 0.00 −0.106 12.77 4.00 ATOM 2828 HG1 PRO 175−12.649 30.834 15.966 1.00 0.00 0.053 0.00 0.00 ATOM 2829 HG2 PRO 175−11.619 31.969 16.837 1.00 0.00 0.053 0.00 0.00 ATOM 2830 N ILE 176−7.723 29.924 17.553 1.00 0.00 −0.650 9.00 −17.40 ATOM 2831 HN ILE 176−7.758 29.055 17.000 1.00 0.00 0.440 0.00 0.00 ATOM 2832 CA ILE 176−6.472 30.601 17.697 1.00 0.00 0.158 9.40 4.00 ATOM 2833 HA ILE 176−6.611 31.589 18.135 1.00 0.00 0.053 0.00 0.00 ATOM 2834 C ILE 176−5.953 30.685 16.291 1.00 0.00 0.396 9.82 4.00 ATOM 2835 O ILE 176−6.123 29.750 15.510 1.00 0.00 −0.396 8.17 −17.40 ATOM 2836 CB ILE 176−5.490 29.845 18.552 1.00 0.00 −0.053 9.40 4.00 ATOM 2837 HB ILE 176−6.012 29.473 19.433 1.00 0.00 0.053 0.00 0.00 ATOM 2838 CG1 ILE 176−4.423 30.787 19.136 1.00 0.00 −0.106 12.77 4.00 ATOM 2839 HG1 ILE 176−3.737 30.192 19.739 1.00 0.00 0.053 0.00 0.00 ATOM 2840 HG1 ILE 176−4.927 31.534 19.748 1.00 0.00 0.053 0.00 0.00 ATOM 2841 CG2 ILE 176−4.926 28.675 17.730 1.00 0.00 −0.159 16.15 4.00 ATOM 2842 HG2 ILE 176−4.212 28.116 18.335 1.00 0.00 0.053 0.00 0.00 ATOM 2843 HG2 ILE 176−5.740 28.016 17.428 1.00 0.00 0.053 0.00 0.00 ATOM 2844 HG2 ILE 176−4.425 29.061 16.842 1.00 0.00 0.053 0.00 0.00 ATOM 2845 CD1 ILE 176−3.593 31.530 18.098 1.00 0.00 −0.159 16.15 4.00 ATOM 2846 HD1 ILE 176−2.868 32.169 18.601 1.00 0.00 0.053 0.00 0.00 ATOM 2847 HD1 ILE 176−3.067 30.810 17.469 1.00 0.00 0.053 0.00 0.00 ATOM 2848 HD1 ILE 176−4.248 32.142 17.478 1.00 0.00 0.053 0.00 0.00 ATOM 2849 N LYS 177S−5.347 31.823 15.908 1.00 0.00 −0.650 9.00 −17.40 ATOM 2850 HN LYS 177S−5.200 32.580 16.590 1.00 0.00 0.440 0.00 0.00 ATOM 2851 CA LYS 177S−4.903 31.988 14.553 1.00 0.00 0.158 9.40 4.00 ATOM 2852 HA LYS 177S−5.712 31.793 13.848 1.00 0.00 0.053 0.00 0.00 ATOM 2853 C LYS 177S−3.783 31.047 14.235 1.00 0.00 0.396 9.82 4.00 ATOM 2854 O LYS 177S−3.774 30.419 13.177 1.00 0.00 −0.396 8.17 −17.40 ATOM 2855 CB LYS 177S−4.406 33.413 14.242 1.00 0.00 −0.106 12.77 4.00 ATOM 2856 HB1 LYS 177S−5.210 34.110 14.473 1.00 0.00 0.053 0.00 0.00 ATOM 2857 HB2 LYS 177S−4.147 33.458 13.184 1.00 0.00 0.053 0.00 0.00 ATOM 2858 CG LYS 177S−3.173 33.857 15.034 1.00 0.00 −0.106 12.77 4.00 ATOM 2859 HG1 LYS 177S−2.845 34.821 14.645 1.00 0.00 0.053 0.00 0.00 ATOM 2860 HG2 LYS 177S−2.393 33.106 14.903 1.00 0.00 0.053 0.00 0.00 ATOM 2861 CD LYS 177S−3.416 34.019 16.535 1.00 0.00 −0.106 12.77 4.00 ATOM 2862 HD1 LYS 177S−3.754 33.104 17.021 1.00 0.00 0.053 0.00 0.00 ATOM 2863 HD2 LYS 177S−4.172 34.766 16.774 1.00 0.00 0.053 0.00 0.00 ATOM 2864 CE LYS 177S−2.169 34.448 17.312 1.00 0.00 0.099 12.77 4.00 ATOM 2865 HE1 LYS 177S−1.789 35.392 16.921 1.00 0.00 0.053 0.00 0.00 ATOM 2866 HE2 LYS 177S−1.390 33.691 17.219 1.00 0.00 0.053 0.00 0.00 ATOM 2867 NZ LYS 177S−2.496 34.622 18.745 1.00 0.00 −0.045 13.25 −39.20 ATOM 2868 HZ1 LYS177S −1.650 34.910 19.258 1.00 0.00 0.280 0.00 0.00 ATOM 2869 HZ2 LYS177S −3.222 35.345 18.846 1.00 0.00 0.280 0.00 0.00 ATOM 2870 HZ3 LYS177S −2.843 33.731 19.129 1.00 0.00 0.280 0.00 0.00 ATOM 2871 N THR 178−2.806 30.913 15.149 1.00 0.00 −0.650 9.00 −17.40 ATOM 2872 HN THR 178−2.891 31.372 16.067 1.00 0.00 0.440 0.00 0.00 ATOM 2873 CA THR 178−1.645 30.130 14.843 1.00 0.00 0.158 9.40 4.00 ATOM 2874 HA THR 178−1.929 29.404 14.081 1.00 0.00 0.053 0.00 0.00 ATOM 2875 C THR 178−1.211 29.451 16.109 1.00 0.00 0.396 9.82 4.00 ATOM 2876 O THR 178−1.683 29.790 17.192 1.00 0.00 −0.396 8.17 −17.40 ATOM 2877 CB THR 178−0.528 31.027 14.375 1.00 0.00 0.060 9.40 4.00 ATOM 2878 HB THR 178−0.263 31.754 15.142 1.00 0.00 0.053 0.00 0.00 ATOM 2879 OG1 THR 178−0.948 31.751 13.228 1.00 0.00 −0.537 11.04 −17.40 ATOM 2880 HG1 THR 178−0.554 32.702 13.258 1.00 0.00 0.424 0.00 0.00 ATOM 2881 CG2 THR 1780.729 30.213 14.044 1.00 0.00 −0.159 16.15 4.00 ATOM 2882 HG2 THR 1781.519 30.884 13.708 1.00 0.00 0.053 0.00 0.00 ATOM 2883 HG2 THR 1781.060 29.677 14.933 1.00 0.00 0.053 0.00 0.00 ATOM 2884 HG2 THR 1780.501 29.497 13.253 1.00 0.00 0.053 0.00 0.00 ATOM 2885 N ASN 179 −0.29928.462 15.992 1.00 0.00 −0.650 9.00 −17.40 ATOM 2886 HN ASN 179 0.01928.200 15.047 1.00 0.00 0.440 0.00 0.00 ATOM 2887 CA ASN 179 0.25127.755 17.115 1.00 0.00 0.158 9.40 4.00 ATOM 2888 HA ASN 179 0.79226.872 16.773 1.00 0.00 0.053 0.00 0.00 ATOM 2889 C ASN 179 −0.84327.323 18.036 1.00 0.00 0.396 9.82 4.00 ATOM 2890 O ASN 179 −1.02927.886 19.112 1.00 0.00 −0.396 8.17 −17.40 ATOM 2891 CB ASN 179 1.26528.587 17.922 1.00 0.00 −0.106 12.77 4.00 ATOM 2892 HB1 ASN 179 1.52328.031 18.823 1.00 0.00 0.053 0.00 0.00 ATOM 2893 HB2 ASN 179 0.79929.539 18.177 1.00 0.00 0.053 0.00 0.00 ATOM 2894 CG ASN 179 2.49928.808 17.056 1.00 0.00 0.396 9.82 4.00 ATOM 2895 OD1 ASN 179 2.73828.084 16.091 1.00 0.00 −0.396 8.17 −17.40 ATOM 2896 ND2 ASN 179 3.31229.838 17.413 1.00 0.00 −0.879 13.25 −17.40 ATOM 2897 HD2 ASN 179 3.07630.421 18.228 1.00 0.00 0.440 0.00 0.00 ATOM 2898 HD2 ASN 179 4.16330.034 16.867 1.00 0.00 0.440 0.00 0.00 ATOM 2899 N LEU 180 −1.60726.302 17.614 1.00 0.00 −0.650 9.00 −17.40 ATOM 2900 HN LEU 180 −1.40825.882 16.694 1.00 0.00 0.440 0.00 0.00 ATOM 2901 CA LEU 180 −2.68725.775 18.394 1.00 0.00 0.158 9.40 4.00 ATOM 2902 HA LEU 180 −3.32526.602 18.704 1.00 0.00 0.053 0.00 0.00 ATOM 2903 C LEU 180 −2.11225.077 19.594 1.00 0.00 0.396 9.82 4.00 ATOM 2904 O LEU 180 −2.77624.939 20.620 1.00 0.00 −0.396 8.17 −17.40 ATOM 2905 CB LEU 180 −3.58724.807 17.613 1.00 0.00 −0.106 12.77 4.00 ATOM 2906 HB1 LEU 180 −3.07223.890 17.325 1.00 0.00 0.053 0.00 0.00 ATOM 2907 HB2 LEU 180 −3.96925.237 16.687 1.00 0.00 0.053 0.00 0.00 ATOM 2908 CG LEU 180 −4.82424.363 18.414 1.00 0.00 −0.053 9.40 4.00 ATOM 2909 HG LEU 180 −4.53723.819 19.314 1.00 0.00 0.053 0.00 0.00 ATOM 2910 CD1 LEU 180 −5.67025.572 18.848 1.00 0.00 −0.159 16.15 4.00 ATOM 2911 HD1 LEU 180 −6.53625.226 19.411 1.00 0.00 0.053 0.00 0.00 ATOM 2912 HD1 LEU 180 −5.06826.230 19.474 1.00 0.00 0.053 0.00 0.00 ATOM 2913 HD1 LEU 180 −6.00526.117 17.965 1.00 0.00 0.053 0.00 0.00 ATOM 2914 CD2 LEU 180 −5.65523.340 17.626 1.00 0.00 −0.159 16.15 4.00 ATOM 2915 HD2 LEU 180 −6.52223.044 18.215 1.00 0.00 0.053 0.00 0.00 ATOM 2916 HD2 LEU 180 −5.98823.786 16.689 1.00 0.00 0.053 0.00 0.00 ATOM 2917 HD2 LEU 180 −5.04422.462 17.412 1.00 0.00 0.053 0.00 0.00 ATOM 2918 N GLU 181 −0.83924.642 19.490 1.00 0.00 −0.650 9.00 −17.40 ATOM 2919 HN GLU 181 −0.33724.850 18.615 1.00 0.00 0.440 0.00 0.00 ATOM 2920 CA GLU 181 −0.12523.909 20.506 1.00 0.00 0.158 9.40 4.00 ATOM 2921 HA GLU 181 −0.63322.961 20.682 1.00 0.00 0.053 0.00 0.00 ATOM 2922 C GLU 181 −0.10224.718 21.764 1.00 0.00 0.396 9.82 4.00 ATOM 2923 O GLU 181 0.136 24.18522.847 1.00 0.00 −0.396 8.17 −17.40 ATOM 2924 CB GLU 181 1.340 23.60220.144 1.00 0.00 −0.106 12.77 4.00 ATOM 2925 HB1 GLU 181 1.860 24.54719.991 1.00 0.00 0.053 0.00 0.00 ATOM 2926 HB2 GLU 181 1.349 23.00719.230 1.00 0.00 0.053 0.00 0.00 ATOM 2927 CG GLU 181 2.101 22.81921.217 1.00 0.00 −0.106 12.77 4.00 ATOM 2928 HG1 GLU 181 2.187 21.77720.906 1.00 0.00 0.053 0.00 0.00 ATOM 2929 HG2 GLU 181 1.554 22.87822.158 1.00 0.00 0.053 0.00 0.00 ATOM 2930 CD GLU 181 3.486 23.42221.387 1.00 0.00 0.399 9.82 4.00 ATOM 2931 OE1 GLU 181 3.757 23.99522.476 1.00 0.00 −0.396 8.17 −18.95 ATOM 2932 OE2 GLU 181 4.293 23.31320.426 1.00 0.00 −0.427 8.17 −18.95 ATOM 2934 N ILE 182 −0.367 26.03321.654 1.00 0.00 −0.650 9.00 −17.40 ATOM 2935 HN ILE 182 −0.584 26.40320.717 1.00 0.00 0.440 0.00 0.00 ATOM 2936 CA ILE 182 −0.366 26.95522.758 1.00 0.00 0.158 9.40 4.00 ATOM 2937 HA ILE 182 0.651 27.03323.140 1.00 0.00 0.053 0.00 0.00 ATOM 2938 C ILE 182 −1.287 26.42523.820 1.00 0.00 0.396 9.82 4.00 ATOM 2939 O ILE 182 −1.167 26.78624.989 1.00 0.00 −0.396 8.17 −17.40 ATOM 2940 CB ILE 182 −0.835 28.33322.374 1.00 0.00 −0.053 9.40 4.00 ATOM 2941 HB ILE 182 −1.794 28.24321.864 1.00 0.00 0.053 0.00 0.00 ATOM 2942 CG1 ILE 182 0.131 28.95721.354 1.00 0.00 −0.106 12.77 4.00 ATOM 2943 HG1 ILE 182 −0.173 29.94921.020 1.00 0.00 0.053 0.00 0.00 ATOM 2944 HG1 ILE 182 0.238 28.36720.443 1.00 0.00 0.053 0.00 0.00 ATOM 2945 CG2 ILE 182 −0.985 29.17423.654 1.00 0.00 −0.159 16.15 4.00 ATOM 2946 HG2 ILE 182 −1.324 30.17623.393 1.00 0.00 0.053 0.00 0.00 ATOM 2947 HG2 ILE 182 −1.714 28.70424.314 1.00 0.00 0.053 0.00 0.00 ATOM 2948 HG2 ILE 182 −0.022 29.23724.162 1.00 0.00 0.053 0.00 0.00 ATOM 2949 CD1 ILE 182 1.551 29.13121.891 1.00 0.00 −0.159 16.15 4.00 ATOM 2950 HD1 ILE 182 2.179 29.57621.119 1.00 0.00 0.053 0.00 0.00 ATOM 2951 HD1 ILE 182 1.532 29.78222.764 1.00 0.00 0.053 0.00 0.00 ATOM 2952 HD1 ILE 182 1.955 28.15822.172 1.00 0.00 0.053 0.00 0.00 ATOM 2953 N VAL 183 −2.205 25.51123.445 1.00 0.00 −0.650 9.00 −17.40 ATOM 2954 HN VAL 183 −2.224 25.24422.450 1.00 0.00 0.440 0.00 0.00 ATOM 2955 CA VAL 183 −3.160 24.87624.315 1.00 0.00 0.158 9.40 4.00 ATOM 2956 HA VAL 183 −3.882 25.62524.637 1.00 0.00 0.053 0.00 0.00 ATOM 2957 C VAL 183 −2.424 24.31325.494 1.00 0.00 0.396 9.82 4.00 ATOM 2958 O VAL 183 −3.009 24.09926.554 1.00 0.00 −0.396 8.17 −17.40 ATOM 2959 CB VAL 183 −3.853 23.72523.648 1.00 0.00 −0.053 9.40 4.00 ATOM 2960 HB VAL 183 −4.439 24.11622.816 1.00 0.00 0.053 0.00 0.00 ATOM 2961 CG1 VAL 183 −2.780 22.74523.143 1.00 0.00 −0.159 16.15 4.00 ATOM 2962 HG1 VAL 183 −3.261 21.89822.653 1.00 0.00 0.053 0.00 0.00 ATOM 2963 HG1 VAL 183 −2.129 23.25322.431 1.00 0.00 0.053 0.00 0.00 ATOM 2964 HG1 VAL 183 −2.187 22.38823.985 1.00 0.00 0.053 0.00 0.00 ATOM 2965 CG2 VAL 183 −4.817 23.07824.657 1.00 0.00 −0.159 16.15 4.00 ATOM 2966 HG2 VAL 183 −5.328 22.23824.185 1.00 0.00 0.053 0.00 0.00 ATOM 2967 HG2 VAL 183 −4.254 22.72125.520 1.00 0.00 0.053 0.00 0.00 ATOM 2968 HG2 VAL 183 −5.552 23.81424.981 1.00 0.00 0.053 0.00 0.00 ATOM 2969 N ARG 184G −1.112 24.07125.337 1.00 0.00 −0.650 9.00 −17.40 ATOM 2970 HN ARG 184G −0.681 24.28924.427 1.00 0.00 0.440 0.00 0.00 ATOM 2971 CA ARG 184G −0.282 23.52626.366 1.00 0.00 0.158 9.40 4.00 ATOM 2972 HA ARG 184G −0.587 22.49226.527 1.00 0.00 0.053 0.00 0.00 ATOM 2973 C ARG 184G −0.486 24.34927.602 1.00 0.00 0.396 9.82 4.00 ATOM 2974 O ARG 184G −0.357 23.82728.708 1.00 0.00 −0.396 8.17 −17.40 ATOM 2975 CB ARG 184G 1.212 23.62826.013 1.00 0.00 −0.106 12.77 4.00 ATOM 2976 HB1 ARG 184G 1.500 24.67826.038 1.00 0.00 0.053 0.00 0.00 ATOM 2977 HB2 ARG 184G 1.358 23.21525.015 1.00 0.00 0.053 0.00 0.00 ATOM 2978 CG ARG 184G 2.129 22.86926.972 1.00 0.00 −0.106 12.77 4.00 ATOM 2979 HG1 ARG 184G 1.815 22.94628.013 1.00 0.00 0.053 0.00 0.00 ATOM 2980 HG2 ARG 184G 3.159 23.22326.947 1.00 0.00 0.053 0.00 0.00 ATOM 2981 CD ARG 184G 2.200 21.37226.673 1.00 0.00 0.374 12.77 4.00 ATOM 2982 HD1 ARG 184G 1.225 21.07526.284 1.00 0.00 0.053 0.00 0.00 ATOM 2983 HD2 ARG 184G 2.430 20.86727.611 1.00 0.00 0.053 0.00 0.00 ATOM 2984 NE ARG 184G 3.279 21.17725.663 1.00 0.00 −0.819 9.00 −24.67 ATOM 2985 HE ARG 184G 4.226 20.91325.970 1.00 0.00 0.407 0.00 0.00 ATOM 2986 CZ ARG 184G 3.019 21.34624.333 1.00 0.00 0.796 6.95 4.00 ATOM 2987 NH1 ARG 184G 1.770 21.70923.920 1.00 0.00 −0.746 9.00 −24.67 ATOM 2988 HH1 ARG 184G 1.576 21.83522.916 1.00 0.00 0.407 0.00 0.00 ATOM 2989 HH1 ARG 184G 1.021 21.85524.611 1.00 0.00 0.407 0.00 0.00 ATOM 2990 NH2 ARG 184G 4.012 21.15723.416 1.00 0.00 −0.746 9.00 −24.67 ATOM 2991 HH2 ARG 184G 3.817 21.28422.412 1.00 0.00 0.407 0.00 0.00 ATOM 2992 HH2 ARG 184G 4.956 20.88723.727 1.00 0.00 0.407 0.00 0.00 ATOM 2993 N LYS 185S −0.786 25.65827.444 1.00 0.00 −0.650 9.00 −17.40 ATOM 2994 HN LYS 185S −0.867 26.03926.490 1.00 0.00 0.440 0.00 0.00 ATOM 2995 CA LYS 185S −0.995 26.53528.567 1.00 0.00 0.158 9.40 4.00 ATOM 2996 HA LYS 185S −0.040 26.70929.064 1.00 0.00 0.053 0.00 0.00 ATOM 2997 C LYS 185S −1.955 25.89029.519 1.00 0.00 0.396 9.82 4.00 ATOM 2998 O LYS 185S −2.830 25.12229.122 1.00 0.00 −0.396 8.17 −17.40 ATOM 2999 CB LYS 185S −1.576 27.91228.202 1.00 0.00 −0.106 12.77 4.00 ATOM 3000 HB1 LYS 185S −1.038 28.40727.393 1.00 0.00 0.053 0.00 0.00 ATOM 3001 HB2 LYS 185S −1.565 28.61929.031 1.00 0.00 0.053 0.00 0.00 ATOM 3002 CG LYS 185S −3.033 27.85327.741 1.00 0.00 −0.106 12.77 4.00 ATOM 3003 HG1 LYS 185S −3.659 27.21128.360 1.00 0.00 0.053 0.00 0.00 ATOM 3004 HG2 LYS 185S −3.153 27.47326.726 1.00 0.00 0.053 0.00 0.00 ATOM 3005 CD LYS 185S −3.730 29.21527.743 1.00 0.00 −0.106 12.77 4.00 ATOM 3006 HD1 LYS 1855 −3.260 29.94727.085 1.00 0.00 0.053 0.00 0.00 ATOM 3007 HD2 LYS 185S −3.755 29.69128.723 1.00 0.00 0.053 0.00 0.00 ATOM 3008 CE LYS 185S −5.191 29.15727.292 1.00 0.00 0.099 12.77 4.00 ATOM 3009 HE1 LYS 185S −5.740 28.43827.900 1.00 0.00 0.053 0.00 0.00 ATOM 3010 HE2 LYS 185S −5.247 28.85126.247 1.00 0.00 0.053 0.00 0.00 ATOM 3011 NZ LYS 185S −5.819 30.48927.437 1.00 0.00 −0.045 13.25 −39.20 ATOM 3012 HZ1 LYS 185S −6.80130.441 27.131 1.00 0.00 0.280 0.00 0.00 ATOM 3013 HZ2 LYS 185S −5.78030.781 28.423 1.00 0.00 0.280 0.00 0.00 ATOM 3014 HZ3 LYS 185S −5.31231.172 26.856 1.00 0.00 0.280 0.00 0.00 ATOM 3015 N LEU 186 −1.78926.195 30.820 1.00 0.00 −0.650 9.00 −17.40 ATOM 3016 HN LEU 186 −1.08026.898 31.073 1.00 0.00 0.440 0.00 0.00 ATOM 3017 CA LEU 186 −2.55325.586 31.869 1.00 0.00 0.158 9.40 4.00 ATOM 3018 HA LEU 186 −2.50024.498 31.827 1.00 0.00 0.053 0.00 0.00 ATOM 3019 C LEU 186 −3.99925.960 31.790 1.00 0.00 0.396 9.82 4.00 ATOM 3020 O LEU 186 −4.86525.128 32.053 1.00 0.00 −0.396 8.17 −17.40 ATOM 3021 CB LEU 186 −2.01025.914 33.278 1.00 0.00 −0.106 12.77 4.00 ATOM 3022 HB1 LEU 186 −0.95525.639 33.300 1.00 0.00 0.053 0.00 0.00 ATOM 3023 HB2 LEU 186 −2.58225.331 33.999 1.00 0.00 0.053 0.00 0.00 ATOM 3024 CG LEU 186 −2.09927.390 33.721 1.00 0.00 −0.053 9.40 4.00 ATOM 3025 HG LEU 186 −1.74828.072 32.946 1.00 0.00 0.053 0.00 0.00 ATOM 3026 CD1 LEU 186 −3.53927.806 34.058 1.00 0.00 −0.159 16.15 4.00 ATOM 3027 HD1 LEU 186 −3.55328.851 34.364 1.00 0.00 0.053 0.00 0.00 ATOM 3028 HD1 LEU 186 −4.17027.677 33.178 1.00 0.00 0.053 0.00 0.00 ATOM 3029 HD1 LEU 186 −3.91627.184 34.870 1.00 0.00 0.053 0.00 0.00 ATOM 3030 CD2 LEU 186 −1.11727.682 34.867 1.00 0.00 −0.159 16.15 4.00 ATOM 3031 HD2 LEU 186 −1.20028.728 35.159 1.00 0.00 0.053 0.00 0.00 ATOM 3032 HD2 LEU 186 −1.35427.046 35.720 1.00 0.00 0.053 0.00 0.00 ATOM 3033 HD2 LEU 186 −0.09927.478 34.534 1.00 0.00 0.053 0.00 0.00 ATOM 3034 N LYS 187S −4.31427.212 31.415 1.00 0.00 −0.650 9.00 −17.40 ATOM 3035 HN LYS 187S −3.58327.870 31.109 1.00 0.00 0.440 0.00 0.00 ATOM 3036 CA LYS 187S −5.69127.609 31.450 1.00 0.00 0.158 9.40 4.00 ATOM 3037 HA LYS 187S −6.07627.516 32.465 1.00 0.00 0.053 0.00 0.00 ATOM 3038 C LYS 187S −6.49426.734 30.539 1.00 0.00 0.396 9.82 4.00 ATOM 3039 O LYS 187S −7.52226.189 30.940 1.00 0.00 −0.396 8.17 −17.40 ATOM 3040 CB LYS 187S −5.89229.077 31.037 1.00 0.00 −0.106 12.77 4.00 ATOM 3041 HB1 LYS 187S −6.94229.329 30.893 1.00 0.00 0.053 0.00 0.00 ATOM 3042 HB2 LYS 187S −5.38829.319 30.101 1.00 0.00 0.053 0.00 0.00 ATOM 3043 CG LYS 187S −5.35330.059 32.082 1.00 0.00 −0.106 12.77 4.00 ATOM 3044 HG1 LYS 187S −4.36229.721 32.388 1.00 0.00 0.053 0.00 0.00 ATOM 3045 HG2 LYS 187S −6.03730.064 32.930 1.00 0.00 0.053 0.00 0.00 ATOM 3046 CD LYS 187S −5.21831.501 31.587 1.00 0.00 −0.106 12.77 4.00 ATOM 3047 HD1 LYS 187S −6.15631.922 31.225 1.00 0.00 0.053 0.00 0.00 ATOM 3048 HD2 LYS 187S −4.51431.609 30.761 1.00 0.00 0.053 0.00 0.00 ATOM 3049 CE LYS 187S −4.72832.468 32.667 1.00 0.00 0.099 12.77 4.00 ATOM 3050 HE1 LYS 187S −5.39932.446 33.525 1.00 0.00 0.053 0.00 0.00 ATOM 3051 HE2 LYS 187S −4.69433.484 32.275 1.00 0.00 0.053 0.00 0.00 ATOM 3052 NZ LYS 187S −3.36932.088 33.117 1.00 0.00 −0.045 13.25 −39.20 ATOM 3053 HZ1 LYS 187S−3.050 32.745 33.843 1.00 0.00 0.280 0.00 0.00 ATOM 3054 HZ2 LYS 187S−3.389 31.133 33.504 1.00 0.00 0.280 0.00 0.00 ATOM 3055 HZ3 LYS 187S−2.720 32.120 32.317 1.00 0.00 0.280 0.00 0.00 ATOM 3056 N LEU 188−6.053 26.584 29.279 1.00 0.00 −0.650 9.00 −17.40 ATOM 3057 HN LEU 188−5.183 27.051 28.984 1.00 0.00 0.440 0.00 0.00 ATOM 3058 CA LEU 188−6.779 25.780 28.340 1.00 0.00 0.158 9.40 4.00 ATOM 3059 HA LEU 188−7.840 26.024 28.378 1.00 0.00 0.053 0.00 0.00 ATOM 3060 C LEU 188−6.606 24.325 28.663 1.00 0.00 0.396 9.82 4.00 ATOM 3061 O LEU 188−7.554 23.542 28.610 1.00 0.00 −0.396 8.17 −17.40 ATOM 3062 CB LEU 188−6.332 26.037 26.891 1.00 0.00 −0.106 12.77 4.00 ATOM 3063 HB1 LEU 188−5.273 25.790 26.811 1.00 0.00 0.053 0.00 0.00 ATOM 3064 HB2 LEU 188−6.499 27.089 26.663 1.00 0.00 0.053 0.00 0.00 ATOM 3065 CG LEU 188−7.085 25.206 25.837 1.00 0.00 −0.053 9.40 4.00 ATOM 3066 HG LEU 188−6.924 24.139 25.991 1.00 0.00 0.053 0.00 0.00 ATOM 3067 CD1 LEU 188−8.597 25.468 25.904 1.00 0.00 −0.159 16.15 4.00 ATOM 3068 HD1 LEU 188−9.104 24.867 25.148 1.00 0.00 0.053 0.00 0.00 ATOM 3069 HD1 LEU 188−8.969 25.197 26.892 1.00 0.00 0.053 0.00 0.00 ATOM 3070 HD1 LEU 188−8.791 26.524 25.719 1.00 0.00 0.053 0.00 0.00 ATOM 3071 CD2 LEU 188−6.525 25.466 24.429 1.00 0.00 −0.159 16.15 4.00 ATOM 3072 HD2 LEU 188−7.074 24.866 23.702 1.00 0.00 0.053 0.00 0.00 ATOM 3073 HD2 LEU 188−6.633 26.522 24.183 1.00 0.00 0.053 0.00 0.00 ATOM 3074 HD2 LEU 188−5.470 25.193 24.400 1.00 0.00 0.053 0.00 0.00 ATOM 3075 N LEU 189−5.372 23.937 29.035 1.00 0.00 −0.650 9.00 −17.40 ATOM 3076 HN LEU 189−4.652 24.660 29.175 1.00 0.00 0.440 0.00 0.00 ATOM 3077 CA LEU 189−5.011 22.564 29.246 1.00 0.00 0.158 9.40 4.00 ATOM 3078 HA LEU 189−5.221 21.999 28.337 1.00 0.00 0.053 0.00 0.00 ATOM 3079 C LEU 189−5.816 22.019 30.386 1.00 0.00 0.396 9.82 4.00 ATOM 3080 O LEU 189−6.394 20.937 30.294 1.00 0.00 −0.396 8.17 −17.40 ATOM 3081 CB LEU 189−3.507 22.448 29.568 1.00 0.00 −0.106 12.77 4.00 ATOM 3082 HB1 LEU 189−3.361 22.734 30.609 1.00 0.00 0.053 0.00 0.00 ATOM 3083 HB2 LEU 189−2.966 23.120 28.901 1.00 0.00 0.053 0.00 0.00 ATOM 3084 CG LEU 189−2.902 21.045 29.391 1.00 0.00 −0.053 9.40 4.00 ATOM 3085 HG LEU 189−3.005 20.698 28.362 1.00 0.00 0.053 0.00 0.00 ATOM 3086 CD1 LEU 189−1.406 21.038 29.739 1.00 0.00 −0.159 16.15 4.00 ATOM 3087 HD1 LEU 189−1.005 20.033 29.604 1.00 0.00 0.053 0.00 0.00 ATOM 3088 HD1 LEU 189−0.876 21.730 29.083 1.00 0.00 0.053 0.00 0.00 ATOM 3089 HD1 LEU 189−1.272 21.346 30.776 1.00 0.00 0.053 0.00 0.00 ATOM 3090 CD2 LEU 189−3.699 19.980 30.143 1.00 0.00 −0.159 16.15 4.00 ATOM 3091 HD2 LEU 189−3.236 19.004 29.990 1.00 0.00 0.053 0.00 0.00 ATOM 3092 HD2 LEU 189−3.707 20.215 31.207 1.00 0.00 0.053 0.00 0.00 ATOM 3093 HD2 LEU 189−4.722 19.959 29.768 1.00 0.00 0.053 0.00 0.00 ATOM 3094 N MET 190−5.890 22.779 31.493 1.00 0.00 −0.650 9.00 −17.40 ATOM 3095 HN MET 190−5.380 23.673 31.518 1.00 0.00 0.440 0.00 0.00 ATOM 3096 CA MET 190−6.655 22.385 32.638 1.00 0.00 0.158 9.40 4.00 ATOM 3097 HA MET 190−6.591 23.133 33.427 1.00 0.00 0.053 0.00 0.00 ATOM 3098 C MET 190−6.159 21.086 33.195 1.00 0.00 0.396 9.82 4.00 ATOM 3099 O MET 190−6.923 20.338 33.801 1.00 0.00 −0.396 8.17 −17.40 ATOM 3100 CB MET 190−8.158 22.251 32.348 1.00 0.00 −0.106 12.77 4.00 ATOM 3101 HB1 MET 190−8.721 21.810 33.170 1.00 0.00 0.053 0.00 0.00 ATOM 3102 HB2 MET 190−8.379 21.626 31.482 1.00 0.00 0.053 0.00 0.00 ATOM 3103 CG MET 190−8.845 23.588 32.063 1.00 0.00 −0.041 12.77 4.00 ATOM 3104 HG1 MET 190−9.861 23.383 31.727 1.00 0.00 0.053 0.00 0.00 ATOM 3105 HG2 MET 190−8.278 24.103 31.286 1.00 0.00 0.053 0.00 0.00 ATOM 3106 SD MET 190−8.955 24.706 33.494 1.00 0.00 −0.130 16.39 −6.40 ATOM 3107 CE MET 190−7.191 25.142 33.533 1.00 0.00 −0.094 16.15 4.00 ATOM 3108 HE1 MET 190−7.006 25.838 34.351 1.00 0.00 0.053 0.00 0.00 ATOM 3109 HE2 MET 190−6.596 24.240 33.682 1.00 0.00 0.053 0.00 0.00 ATOM 3110 HE3 MET 190−6.910 25.609 32.588 1.00 0.00 0.053 0.00 0.00 ATOM 3111 N GLY 191−4.859 20.785 33.026 1.00 0.00 −0.650 9.00 −17.40 ATOM 3112 HN GLY 191−4.262 21.391 32.446 1.00 0.00 0.440 0.00 0.00 ATOM 3113 CA GLY 191−4.301 19.618 33.653 1.00 0.00 0.105 9.40 4.00 ATOM 3114 HA1 GLY 191−4.421 19.641 34.736 1.00 0.00 0.053 0.00 0.00 ATOM 3115 HA2 GLY 191−3.233 19.521 33.454 1.00 0.00 0.053 0.00 0.00 ATOM 3116 C GLY 191−4.953 18.355 33.167 1.00 0.00 0.396 9.82 4.00 ATOM 3117 O GLY 191−5.475 17.580 33.966 1.00 0.00 −0.396 8.17 −17.40 ATOM 3118 N GLU 192−4.943 18.113 31.842 1.00 0.00 −0.650 9.00 −17.40 ATOM 3119 HN GLU 192−4.528 18.813 31.211 1.00 0.00 0.440 0.00 0.00 ATOM 3120 CA GLU 192−5.492 16.910 31.279 1.00 0.00 0.158 9.40 4.00 ATOM 3121 HA GLU 192−6.420 16.713 31.814 1.00 0.00 0.053 0.00 0.00 ATOM 3122 C GLU 192−4.466 15.828 31.499 1.00 0.00 0.396 9.82 4.00 ATOM 3123 O GLU 192−3.362 16.141 31.940 1.00 0.00 −0.396 8.17 −17.40 ATOM 3124 CB GLU 192−5.751 17.029 29.769 1.00 0.00 −0.106 12.77 4.00 ATOM 3125 HB1 GLU 192−6.245 16.148 29.358 1.00 0.00 0.053 0.00 0.00 ATOM 3126 HB2 GLU 192−4.832 17.156 29.195 1.00 0.00 0.053 0.00 0.00 ATOM 3127 CG GLU 192−6.643 18.223 29.418 1.00 0.00 −0.106 12.77 4.00 ATOM 3128 HG1 GLU 192−6.994 18.106 28.392 1.00 0.00 0.053 0.00 0.00 ATOM 3129 HG2 GLU 192−6.056 19.136 29.514 1.00 0.00 0.053 0.00 0.00 ATOM 3130 CD GLU 192−7.822 18.249 30.380 1.00 0.00 0.399 9.82 4.00 ATOM 3131 OE1 GLU 192−8.197 17.160 30.892 1.00 0.00 −0.396 8.17 −18.95 ATOM 3132 OE2 GLU 192−8.373 19.360 30.607 1.00 0.00 −0.427 8.17 −18.95 ATOM 3134 N ASN 193−4.792 14.537 31.204 1.00 0.00 −0.650 9.00 −17.40 ATOM 3135 HN ASN 193−5.701 14.326 30.769 1.00 0.00 0.440 0.00 0.00 ATOM 3136 CA ASN 193−3.866 13.457 31.498 1.00 0.00 0.158 9.40 4.00 ATOM 3137 HA ASN 193−2.921 13.841 31.882 1.00 0.00 0.053 0.00 0.00 ATOM 3138 C ASN 193−3.561 12.644 30.258 1.00 0.00 0.396 9.82 4.00 ATOM 3139 O ASN 193−4.028 12.970 29.168 1.00 0.00 −0.396 8.17 −17.40 ATOM 3140 CB ASN 193−4.400 12.403 32.488 1.00 0.00 −0.106 12.77 4.00 ATOM 3141 HB1 ASN 193−4.976 12.893 33.272 1.00 0.00 0.053 0.00 0.00 ATOM 3142 HB2 ASN 193−3.565 11.865 32.939 1.00 0.00 0.053 0.00 0.00 ATOM 3143 CG ASN 193−5.300 11.407 31.748 1.00 0.00 0.396 9.82 4.00 ATOM 3144 OD1 ASN 193−6.056 11.716 30.828 1.00 0.00 −0.396 8.17 −17.40 ATOM 3145 ND2 ASN 193−5.203 10.118 32.170 1.00 0.00 −0.879 13.25 −17.40 ATOM 3146 HD2 ASN 193−4.565 9.875 32.941 1.00 0.00 0.440 0.00 0.00 ATOM 3147 HD2 ASN 193−5.767 9.384 31.718 1.00 0.00 0.440 0.00 0.00 ATOM 3148 N ASN 194 −2.79711.524 30.434 1.00 0.00 −0.650 9.00 −17.40 ATOM 3149 HN ASN 194 −2.51511.292 31.397 1.00 0.00 0.440 0.00 0.00 ATOM 3150 CA ASN 194 −2.34810.633 29.379 1.00 0.00 0.158 9.40 4.00 ATOM 3151 HA ASN 194 −3.04710.674 28.543 1.00 0.00 0.053 0.00 0.00 ATOM 3152 C ASN 194 −2.280 9.22129.905 1.00 0.00 0.396 9.82 4.00 ATOM 3153 O ASN 194 −2.837 8.905 30.9551.00 0.00 −0.396 8.17 −17.40 ATOM 3154 CB ASN 194 −0.909 10.925 28.9181.00 0.00 −0.106 12.77 4.00 ATOM 3155 HB1 ASN 194 −0.533 10.114 28.2931.00 0.00 0.053 0.00 0.00 ATOM 3156 HB2 ASN 194 −0.244 11.031 29.7751.00 0.00 0.053 0.00 0.00 ATOM 3157 CG ASN 194 −0.855 12.213 28.111 1.000.00 0.396 9.82 4.00 ATOM 3158 OD1 ASN 194 −1.508 12.336 27.076 1.000.00 −0.396 8.17 −17.40 ATOM 3159 ND2 ASN 194 −0.045 13.196 28.587 1.000.00 −0.879 13.25 −17.40 ATOM 3160 HD2 ASN 194 0.484 13.050 29.458 1.000.00 0.440 0.00 0.00 ATOM 3161 HD2 ASN 194 0.039 14.086 28.075 1.00 0.000.440 0.00 0.00 ATOM 3162 N LEU 195 −1.591 8.323 29.150 1.00 0.00 −0.6509.00 −17.40 ATOM 3163 HN LEU 195 −1.184 8.634 28.256 1.00 0.00 0.4400.00 0.00 ATOM 3164 CA LEU 195 −1.409 6.951 29.555 1.00 0.00 0.158 9.404.00 ATOM 3165 HA LEU 195 −1.786 6.825 30.569 1.00 0.00 0.053 0.00 0.00ATOM 3166 C LEU 195 0.053 6.615 29.511 1.00 0.00 0.396 9.82 4.00 ATOM3167 O LEU 195 0.881 7.440 29.132 1.00 0.00 −0.396 8.17 −17.40 ATOM 3168CB LEU 195 −2.165 5.919 28.700 1.00 0.00 −0.106 12.77 4.00 ATOM 3169 HB1LEU 195 −1.915 4.889 28.956 1.00 0.00 0.053 0.00 0.00 ATOM 3170 HB2 LEU195 −1.959 6.017 27.634 1.00 0.00 0.053 0.00 0.00 ATOM 3171 CG LEU 195−3.695 6.026 28.842 1.00 0.00 −0.053 9.40 4.00 ATOM 3172 HG LEU 195−4.198 5.274 28.234 1.00 0.00 0.053 0.00 0.00 ATOM 3173 CD1 LEU 195−4.129 5.820 30.300 1.00 0.00 −0.159 16.15 4.00 ATOM 3174 HD1 LEU 195−5.213 5.900 30.371 1.00 0.00 0.053 0.00 0.00 ATOM 3175 HD1 LEU 195−3.815 4.831 30.636 1.00 0.00 0.053 0.00 0.00 ATOM 3176 HD1 LEU 195−3.666 6.581 30.928 1.00 0.00 0.053 0.00 0.00 ATOM 3177 CD2 LEU 195−4.234 7.328 28.241 1.00 0.00 −0.159 16.15 4.00 ATOM 3178 HD2 LEU 195−5.316 7.363 28.362 1.00 0.00 0.053 0.00 0.00 ATOM 3179 HD2 LEU 195−3.783 8.178 28.752 1.00 0.00 0.053 0.00 0.00 ATOM 3180 HD2 LEU 195−3.985 7.369 27.180 1.00 0.00 0.053 0.00 0.00 ATOM 3181 N GLU 196 0.3925.375 29.927 1.00 0.00 −0.650 9.00 −17.40 ATOM 3182 HN GLU 196 −0.3724.728 30.167 1.00 0.00 0.440 0.00 0.00 ATOM 3183 CA GLU 196 1.741 4.88830.060 1.00 0.00 0.158 9.40 4.00 ATOM 3184 HA GLU 196 2.337 5.553 30.6831.00 0.00 0.053 0.00 0.00 ATOM 3185 C GLU 196 2.413 4.787 28.719 1.000.00 0.396 9.82 4.00 ATOM 3186 O GLU 196 3.591 5.119 28.593 1.00 0.00−0.396 8.17 −17.40 ATOM 3187 CB GLU 196 1.782 3.484 30.691 1.00 0.00−0.106 12.77 4.00 ATOM 3188 HB1 GLU 196 1.645 2.753 29.893 1.00 0.000.053 0.00 0.00 ATOM 3189 HB2 GLU 196 0.974 3.419 31.420 1.00 0.00 0.0530.00 0.00 ATOM 3190 CG GLU 196 3.078 3.123 31.418 1.00 0.00 −0.106 12.774.00 ATOM 3191 HG1 GLU 196 3.896 3.629 30.906 1.00 0.00 0.053 0.00 0.00ATOM 3192 HG2 GLU 196 3.193 2.040 31.370 1.00 0.00 0.053 0.00 0.00 ATOM3193 CD GLU 196 2.948 3.601 32.860 1.00 0.00 0.399 9.82 4.00 ATOM 3194OE1 GLU 196 2.274 4.642 33.079 1.00 0.00 −0.396 8.17 −18.95 ATOM 3195OE2 GLU 196 3.521 2.932 33.761 1.00 0.00 −0.427 8.17 −18.95 ATOM 3197 NTHR 197 1.693 4.324 27.676 1.00 0.00 −0.650 9.00 −17.40 ATOM 3198 HN THR197 0.689 4.120 27.789 1.00 0.00 0.440 0.00 0.00 ATOM 3199 CA THR 1972.333 4.115 26.403 1.00 0.00 0.158 9.40 4.00 ATOM 3200 HA THR 197 3.4114.214 26.525 1.00 0.00 0.053 0.00 0.00 ATOM 3201 C THR 197 1.835 5.14125.428 1.00 0.00 0.396 9.82 4.00 ATOM 3202 O THR 197 0.726 5.655 25.5581.00 0.00 −0.396 8.17 −17.40 ATOM 3203 CB THR 197 2.017 2.776 25.7961.00 0.00 0.060 9.40 4.00 ATOM 3204 HB THR 197 0.942 2.705 25.625 1.000.00 0.053 0.00 0.00 ATOM 3205 OG1 THR 197 2.410 1.735 26.675 1.00 0.00−0.537 11.04 −17.40 ATOM 3206 HG1 THR 197 1.792 1.729 27.499 1.00 0.000.424 0.00 0.00 ATOM 3207 CG2 THR 197 2.767 2.638 24.459 1.00 0.00−0.159 16.15 4.00 ATOM 3208 HG2 THR 197 2.541 1.668 24.013 1.00 0.000.053 0.00 0.00 ATOM 3209 HG2 TRR 197 2.451 3.430 23.781 1.00 0.00 0.0530.00 0.00 ATOM 3210 HG2 THR 197 3.840 2.716 24.633 1.00 0.00 0.053 0.000.00 ATOM 3211 N GLU 198 2.674 5.458 24.419 1.00 0.00 −0.650 9.00 −17.40ATOM 3212 HN GLU 198 3.576 4.964 24.369 1.00 0.00 0.440 0.00 0.00 ATOM3213 CA GLU 198 2.389 6.440 23.410 1.00 0.00 0.158 9.40 4.00 ATOM 3214HA GLU 198 1.738 7.215 23.813 1.00 0.00 0.053 0.00 0.00 ATOM 3215 C GLU198 1.707 5.798 22.244 1.00 0.00 0.396 9.82 4.00 ATOM 3216 O GLU 1982.020 4.667 21.874 1.00 0.00 −0.396 8.17 −17.40 ATOM 3217 CB GLU 1983.664 7.079 22.838 1.00 0.00 −0.106 12.77 4.00 ATOM 3218 HB1 GLU 1984.295 6.286 22.435 1.00 0.00 0.053 0.00 0.00 ATOM 3219 HB2 GLU 198 4.1777.604 23.643 1.00 0.00 0.053 0.00 0.00 ATOM 3220 CG GLU 198 3.402 8.08321.717 1.00 0.00 −0.106 12.77 4.00 ATOM 3221 HG1 GLU 198 2.555 7.71621.136 1.00 0.00 0.053 0.00 0.00 ATOM 3222 HG2 GLU 198 4.303 8.14021.107 1.00 0.00 0.053 0.00 0.00 ATOM 3223 CD GLU 198 3.089 9.420 22.3611.00 0.00 0.399 9.82 4.00 ATOM 3224 OE1 GLU 198 4.038 10.021 22.930 1.000.00 −0.396 8.17 −18.95 ATOM 3225 OE2 GLU 198 1.908 9.854 22.304 1.000.00 −0.427 8.17 −18.95 ATOM 3227 N ARG 199G 0.725 6.514 21.653 1.000.00 −0.650 9.00 −17.40 ATOM 3228 HN ARG 199G 0.446 7.417 22.062 1.000.00 0.440 0.00 0.00 ATOM 3229 CA ARG 199G 0.060 6.048 20.470 1.00 0.000.158 9.40 4.00 ATOM 3230 HA ARG 199G −0.267 5.018 20.614 1.00 0.000.053 0.00 0.00 ATOM 3231 C ARG 199G 1.011 6.109 19.292 1.00 0.00 0.3969.82 4.00 ATOM 3232 O ARG 199G 1.042 5.130 18.546 1.00 0.00 −0.396 8.17−17.40 ATOM 3233 CB ARG 199G −1.204 6.847 20.119 1.00 0.00 −0.106 12.774.00 ATOM 3234 HB1 ARG 199G −1.566 6.632 19.113 1.00 0.00 0.053 0.000.00 ATOM 3235 HB2 ARG 199G −1.041 7.924 20.162 1.00 0.00 0.053 0.000.00 ATOM 3236 CG ARG 199G −2.366 6.549 21.067 1.00 0.00 −0.106 12.774.00 ATOM 3237 HG1 ARG 199G −3.198 7.245 20.969 1.00 0.00 0.053 0.000.00 ATOM 3238 HG2 ARG 199G −2.090 6.584 22.120 1.00 0.00 0.053 0.000.00 ATOM 3239 CD ARG 199G −2.982 5.164 20.865 1.00 0.00 0.374 12.774.00 ATOM 3240 HD1 ARG 199G −3.245 5.068 19.811 1.00 0.00 0.053 0.000.00 ATOM 3241 HD2 ARG 199G −3.866 5.098 21.499 1.00 0.00 0.053 0.000.00 ATOM 3242 NE ARG 199G −1.962 4.153 21.258 1.00 0.00 −0.819 9.00−24.67 ATOM 3243 HE ARG 199G −1.348 3.739 20.541 1.00 0.00 0.407 0.000.00 ATOM 3244 CZ ARG 199G −1.836 3.772 22.563 1.00 0.00 0.796 6.95 4.00ATOM 3245 NH1 ARG 199G −2.612 4.352 23.524 1.00 0.00 −0.746 9.00 −24.67ATOM 3246 HH1 ARG 199G −2.515 4.063 24.507 1.00 0.00 0.407 0.00 0.00ATOM 3247 HH1 ARG 199G −3.294 5.078 23.265 1.00 0.00 0.407 0.00 0.00ATOM 3248 NH2 ARG 199G −0.938 2.804 22.911 1.00 0.00 −0.746 9.00 −24.67ATOM 3249 HH2 ARG 199G −0.844 2.518 23.896 1.00 0.00 0.407 0.00 0.00ATOM 3250 HH2 ARG 199G −0.354 2.359 22.188 1.00 0.00 0.407 0.00 0.00ATOM 3251 N MET 200 1.765 7.243 19.078 1.00 0.00 −0.650 9.00 −17.40 ATOM3252 HN MET 200 1.616 8.048 19.702 1.00 0.00 0.440 0.00 0.00 ATOM 3253CA MET 200 2.764 7.371 18.016 1.00 0.00 0.158 9.40 4.00 ATOM 3254 HA MET200 3.667 6.794 18.216 1.00 0.00 0.053 0.00 0.00 ATOM 3255 C MET 2003.220 8.811 17.808 1.00 0.00 0.396 9.82 4.00 ATOM 3256 O MET 200 2.5259.752 18.184 1.00 0.00 −0.396 8.17 −17.40 ATOM 3257 CB MET 200 2.2706.900 16.646 1.00 0.00 −0.106 12.77 4.00 ATOM 3258 HB1 MET 200 1.4137.470 16.286 1.00 0.00 0.053 0.00 0.00 ATOM 3259 HB2 MET 200 1.955 5.85616.645 1.00 0.00 0.053 0.00 0.00 ATOM 3260 CG MET 200 3.337 7.016 15.5591.00 0.00 −0.041 12.77 4.00 ATOM 3261 HG1 MET 200 3.769 8.015 15.6121.00 0.00 0.053 0.00 0.00 ATOM 3262 HG2 MET 200 2.857 6.854 14.593 1.000.00 0.053 0.00 0.00 ATOM 3263 SD MET 200 4.700 5.823 15.698 1.00 0.00−0.130 16.39 −6.40 ATOM 3264 CE MET 200 5.576 6.428 14.227 1.00 0.00−0.094 16.15 4.00 ATOM 3265 HE1 MET 200 6.484 5.844 14.078 1.00 0.000.053 0.00 0.00 ATOM 3266 HE2 MET 200 4.932 6.326 13.352 1.00 0.00 0.0530.00 0.00 ATOM 3267 HE3 MET 200 5.837 7.477 14.364 1.00 0.00 0.053 0.000.00 ATOM 3268 N PRO 201 4.395 8.995 17.204 1.00 0.00 −0.422 9.00 −17.40ATOM 3269 CA PRO 201 4.871 10.354 16.944 1.00 0.00 0.158 9.40 4.00 ATOM3270 HA PRO 201 4.120 11.103 17.195 1.00 0.00 0.053 0.00 0.00 ATOM 3271CD PRO 201 5.465 8.197 17.788 1.00 0.00 0.105 12.77 4.00 ATOM 3272 HD1PRO 201 5.605 7.340 17.129 1.00 0.00 0.053 0.00 0.00 ATOM 3273 HD2 PRO201 5.124 7.904 18.781 1.00 0.00 0.053 0.00 0.00 ATOM 3274 C PRO 2015.227 10.559 15.486 1.00 0.00 0.396 9.82 4.00 ATOM 3275 O PRO 201 5.2959.570 14.763 1.00 0.00 −0.396 8.17 −17.40 ATOM 3276 CB PRO 201 6.12110.522 17.801 1.00 0.00 −0.106 12.77 4.00 ATOM 3277 HB1 PRO 201 5.86810.885 18.797 1.00 0.00 0.053 0.00 0.00 ATOM 3278 HB2 PRO 201 6.81211.234 17.352 1.00 0.00 0.053 0.00 0.00 ATOM 3279 CG PRO 201 6.704 9.10317.839 1.00 0.00 −0.106 12.77 4.00 ATOM 3280 HG1 PRO 201 7.281 8.94318.749 1.00 0.00 0.053 0.00 0.00 ATOM 3281 HG2 PRO 201 7.363 8.93016.988 1.00 0.00 0.053 0.00 0.00 ATOM 3282 N SER 202 5.485 11.820 15.0351.00 0.00 −0.650 9.00 −17.40 ATOM 3283 HN SER 202 5.423 12.606 15.6961.00 0.00 0.440 0.00 0.00 ATOM 3284 CA SER 202 5.843 12.092 13.657 1.000.00 0.158 9.40 4.00 ATOM 3285 HA SER 202 5.931 11.158 13.101 1.00 0.000.053 0.00 0.00 ATOM 3286 C SER 202 7.158 12.818 13.598 1.00 0.00 0.3969.82 4.00 ATOM 3287 O SER 202 7.321 13.887 14.186 1.00 0.00 −0.396 8.17−17.40 ATOM 3288 CB SER 202 4.844 13.002 12.927 1.00 0.00 0.007 12.774.00 ATOM 3289 HB1 SER 202 3.840 12.580 12.989 1.00 0.00 0.053 0.00 0.00ATOM 3290 HB2 SER 202 5.123 13.096 11.877 1.00 0.00 0.053 0.00 0.00 ATOM3291 OG SER 202 4.839 14.292 13.520 1.00 0.00 −0.537 11.04 −17.40 ATOM3292 HG SER 202 5.720 14.776 13.296 1.00 0.00 0.424 0.00 0.00 ATOM 3293N HIS 203S 8.134 12.245 12.861 1.00 0.00 −0.650 9.00 −17.40 ATOM 3294 HNHIS 203S 7.939 11.349 12.390 1.00 0.00 0.440 0.00 0.00 ATOM 3295 CA HIS203S 9.435 12.839 12.709 1.00 0.00 0.158 9.40 4.00 ATOM 3296 HA HIS 203S9.863 13.073 13.683 1.00 0.00 0.053 0.00 0.00 ATOM 3297 C HIS 203S 9.34314.104 11.916 1.00 0.00 0.396 9.82 4.00 ATOM 3298 O HIS 203S 9.85715.142 12.331 1.00 0.00 −0.396 8.17 −17.40 ATOM 3299 CB HIS 203S 10.42911.932 11.962 1.00 0.00 −0.106 12.77 4.00 ATOM 3300 HB1 HIS 203S 11.30912.523 11.710 1.00 0.00 0.053 0.00 0.00 ATOM 3301 HB2 HIS 203S 9.94311.563 11.058 1.00 0.00 0.053 0.00 0.00 ATOM 3302 CG HIS 203S 10.88910.742 12.751 1.00 0.00 −0.050 7.26 0.60 ATOM 3303 ND1 HIS 203S 10.1329.614 12.972 1.00 0.00 0.207 9.25 −17.40 ATOM 3304 HD1 HIS 203S 9.1729.443 12.639 1.00 0.00 0.393 0.00 0.00 ATOM 3305 CD2 HIS 203S 12.07910.519 13.374 1.00 0.00 −0.177 10.80 0.60 ATOM 3306 HD2 HIS 203S 12.91111.222 13.391 1.00 0.00 0.127 0.00 0.00 ATOM 3307 CE1 HIS 203S 10.8948.770 13.712 1.00 0.00 −0.227 10.80 0.60 ATOM 3308 HE1 HIS 203S 10.5627.787 14.046 1.00 0.00 0.127 0.00 0.00 ATOM 3309 NE2 HIS 203S 12.0849.276 13.981 1.00 0.00 0.207 9.25 −17.40 ATOM 3310 HE2 HIS 203S 12.8458.842 14.521 1.00 0.00 0.393 0.00 0.00 ATOM 3311 N LYS 204S 8.665 14.06210.753 1.00 0.00 −0.650 9.00 −17.40 ATOM 3312 HN LYS 204S 8.179 13.20210.459 1.00 0.00 0.440 0.00 0.00 ATOM 3313 CA LYS 204S 8.632 15.2369.933 1.00 0.00 0.158 9.40 4.00 ATOM 3314 HA LYS 204S 9.381 15.92910.314 1.00 0.00 0.053 0.00 0.00 ATOM 3315 C LYS 204S 7.267 15.81810.027 1.00 0.00 0.396 9.82 4.00 ATOM 3316 O LYS 204S 6.270 15.09910.034 1.00 0.00 −0.396 8.17 −17.40 ATOM 3317 CB LYS 204S 8.960 14.9688.449 1.00 0.00 −0.106 12.77 4.00 ATOM 3318 HB1 LYS 204S 9.911 14.4388.403 1.00 0.00 0.053 0.00 0.00 ATOM 3319 HB2 LYS 204S 9.026 15.9287.938 1.00 0.00 0.053 0.00 0.00 ATOM 3320 CG LYS 204S 7.930 14.121 7.6941.00 0.00 −0.106 12.77 4.00 ATOM 3321 HG1 LYS 204S 7.633 13.289 8.3331.00 0.00 0.053 0.00 0.00 ATOM 3322 HG2 LYS 204S 8.392 13.752 6.778 1.000.00 0.053 0.00 0.00 ATOM 3323 CD LYS 204S 6.663 14.885 7.303 1.00 0.00−0.106 12.77 4.00 ATOM 3324 HD1 LYS 204S 6.176 15.376 8.145 1.00 0.000.053 0.00 0.00 ATOM 3325 HD2 LYS 204S 5.895 14.252 6.857 1.00 0.000.053 0.00 0.00 ATOM 3326 CE LYS 204S 6.913 15.995 6.279 1.00 0.00 0.09912.77 4.00 ATOM 3327 HE1 LYS 204S 7.324 15.573 5.362 1.00 0.00 0.0530.00 0.00 ATOM 3328 HE2 LYS 204S 7.619 16.722 6.679 1.00 0.00 0.053 0.000.00 ATOM 3329 NZ LYS 204S 5.645 16.687 5.959 1.00 0.00 −0.045 13.25−39.20 ATOM 3330 HZ1 LYS 204S 5.823 17.431 5.269 1.00 0.00 0.280 0.000.00 ATOM 3331 HZ2 LYS 204S 4.973 16.011 5.567 1.00 0.00 0.280 0.00 0.00ATOM 3332 HZ3 LYS 204S 5.253 17.101 6.816 1.00 0.00 0.280 0.00 0.00 ATOM3333 N GLU 205 7.195 17.157 10.115 1.00 0.00 −0.650 9.00 −17.40 ATOM3334 HN GLU 205 8.053 17.725 10.084 1.00 0.00 0.440 0.00 0.00 ATOM 3335CA GLU 205 5.921 17.787 10.251 1.00 0.00 0.158 9.40 4.00 ATOM 3336 HAGLU 205 5.229 17.236 9.613 1.00 0.00 0.053 0.00 0.00 ATOM 3337 C GLU 2056.091 19.200 9.804 1.00 0.00 0.396 9.82 4.00 ATOM 3338 O GLU 205 7.04819.541 9.112 1.00 0.00 −0.396 8.17 −17.40 ATOM 3339 CB GLU 205 5.43617.791 11.712 1.00 0.00 −0.106 12.77 4.00 ATOM 3340 HB1 GLU 205 4.70318.590 11.822 1.00 0.00 0.053 0.00 0.00 ATOM 3341 HB2 GLU 205 6.29917.965 12.354 1.00 0.00 0.053 0.00 0.00 ATOM 3342 CG GLU 205 4.77216.495 12.182 1.00 0.00 −0.106 12.77 4.00 ATOM 3343 HG1 GLU 205 5.49915.694 12.050 1.00 0.00 0.053 0.00 0.00 ATOM 3344 HG2 GLU 205 3.88816.342 11.561 1.00 0.00 0.053 0.00 0.00 ATOM 3345 CD GLU 205 4.40416.684 13.647 1.00 0.00 0.399 9.82 4.00 ATOM 3346 OE1 GLU 205 5.32916.611 14.500 1.00 0.00 −0.396 8.17 −18.95 ATOM 3347 OE2 GLU 205 3.19716.904 13.934 1.00 0.00 −0.427 8.17 −18.95 ATOM 3349 N GLU 206 5.11820.052 10.161 1.00 0.00 −0.650 9.00 −17.40 ATOM 3350 HN GLU 206 4.30619.698 10.687 1.00 0.00 0.440 0.00 0.00 ATOM 3351 CA GLU 206 5.18421.439 9.827 1.00 0.00 0.158 9.40 4.00 ATOM 3352 HA GLU 206 5.300 21.5008.745 1.00 0.00 0.053 0.00 0.00 ATOM 3353 C GLU 206 6.365 22.005 10.5471.00 0.00 0.396 9.82 4.00 ATOM 3354 O GLU 206 7.167 22.741 9.974 1.000.00 −0.396 8.17 −17.40 ATOM 3355 CB GLU 206 3.923 22.184 10.303 1.000.00 −0.106 12.77 4.00 ATOM 3356 HB1 GLU 206 3.866 22.096 11.388 1.000.00 0.053 0.00 0.00 ATOM 3357 HB2 GLU 206 3.056 21.720 9.832 1.00 0.000.053 0.00 0.00 ATOM 3358 CG GLU 206 3.888 23.673 9.961 1.00 0.00 −0.10612.77 4.00 ATOM 3359 HG1 GLU 206 2.855 24.019 10.009 1.00 0.00 0.0530.00 0.00 ATOM 3360 HG2 GLU 206 4.283 23.811 8.954 1.00 0.00 0.053 0.000.00 ATOM 3361 CD GLU 206 4.743 24.427 10.969 1.00 0.00 0.399 9.82 4.00ATOM 3362 OE1 GLU 206 4.525 24.234 12.194 1.00 0.00 −0.396 8.17 −18.95ATOM 3363 OE2 GLU 206 5.632 25.200 10.523 1.00 0.00 −0.427 8.17 −18.95ATOM 3365 N ARG 207G 6.512 21.644 11.836 1.00 0.00 −0.650 9.00 −17.40ATOM 3366 HN ARG 207G 5.839 20.988 12.260 1.00 0.00 0.440 0.00 0.00 ATOM3367 CA ARG 207G 7.590 22.159 12.625 1.00 0.00 0.158 9.40 4.00 ATOM 3368HA ARG 207G 7.638 23.237 12.473 1.00 0.00 0.053 0.00 0.00 ATOM 3369 CARG 207G 8.851 21.506 12.173 1.00 0.00 0.396 9.82 4.00 ATOM 3370 O ARG207G 8.833 20.571 11.373 1.00 0.00 −0.396 8.17 −17.40 ATOM 3371 CB ARG207G 7.432 21.887 14.130 1.00 0.00 −0.106 12.77 4.00 ATOM 3372 HB1 ARG207G 6.524 22.315 14.554 1.00 0.00 0.053 0.00 0.00 ATOM 3373 HB2 ARG207G 8.247 22.289 14.731 1.00 0.00 0.053 0.00 0.00 ATOM 3374 CG ARG 207G7.374 20.398 14.476 1.00 0.00 −0.106 12.77 4.00 ATOM 3375 HG1 ARG 207G7.862 19.758 13.740 1.00 0.00 0.053 0.00 0.00 ATOM 3376 HG2 ARG 207G6.359 20.007 14.559 1.00 0.00 0.053 0.00 0.00 ATOM 3377 CD ARG 207G8.042 20.050 15.808 1.00 0.00 0.374 12.77 4.00 ATOM 3378 HD1 ARG 207G7.880 18.987 15.989 1.00 0.00 0.053 0.00 0.00 ATOM 3379 HD2 ARG 207G7.573 20.659 16.580 1.00 0.00 0.053 0.00 0.00 ATOM 3380 NE ARG 207G9.493 20.362 15.679 1.00 0.00 −0.819 9.00 −24.67 ATOM 3381 HE ARG 207G10.014 20.055 14.845 1.00 0.00 0.407 0.00 0.00 ATOM 3382 CZ ARG 207G10.130 21.055 16.668 1.00 0.00 0.796 6.95 4.00 ATOM 3383 NH1 ARG 207G9.437 21.460 17.772 1.00 0.00 −0.746 9.00 −24.67 ATOM 3384 HH1 ARG 207G9.917 21.982 18.518 1.00 0.00 0.407 0.00 0.00 ATOM 3385 HH1 ARG 207G8.433 21.242 17.858 1.00 0.00 0.407 0.00 0.00 ATOM 3386 NH2 ARG 207G11.459 21.344 16.552 1.00 0.00 −0.746 9.00 −24.67 ATOM 3387 HH2 ARG 207G11.939 21.866 17.298 1.00 0.00 0.407 0.00 0.00 ATOM 3388 HH2 ARG 207G11.981 21.039 15.718 1.00 0.00 0.407 0.00 0.00 ATOM 3389 N TRP 208 9.99022.014 12.678 1.00 0.00 −0.650 9.00 −17.40 ATOM 3390 HN TRP 208 9.93822.787 13.355 1.00 0.00 0.440 0.00 0.00 ATOM 3391 CA TRP 208 11.27121.504 12.295 1.00 0.00 0.158 9.40 4.00 ATOM 3392 HA TRP 208 11.28821.348 11.216 1.00 0.00 0.053 0.00 0.00 ATOM 3393 C TRP 208 11.51420.205 12.995 1.00 0.00 0.396 9.82 4.00 ATOM 3394 O TRP 208 10.96819.935 14.064 1.00 0.00 −0.396 8.17 −17.40 ATOM 3395 CB TRP 208 12.43622.449 12.636 1.00 0.00 −0.106 12.77 4.00 ATOM 3396 HB1 TRP 208 13.37121.920 12.453 1.00 0.00 0.053 0.00 0.00 ATOM 3397 HB2 TRP 208 12.35422.730 13.686 1.00 0.00 0.053 0.00 0.00 ATOM 3398 CG TRP 208 12.45623.719 11.819 1.00 0.00 0.000 7.26 0.60 ATOM 3399 CD1 TRP 208 11.60624.131 10.834 1.00 0.00 −0.177 10.80 0.60 ATOM 3400 HD1 TRP 208 10.73923.571 10.481 1.00 0.00 0.127 0.00 0.00 ATOM 3401 CD2 TRP 208 13.44324.751 11.962 1.00 0.00 0.000 6.80 0.60 ATOM 3402 NE1 TRP 208 12.00425.355 10.353 1.00 0.00 −0.292 9.00 −17.40 ATOM 3403 HE1 TRP 208 11.53725.888 9.605 1.00 0.00 0.393 0.00 0.00 ATOM 3404 CE2 TRP 208 13.13325.749 11.039 1.00 0.00 −0.050 6.80 0.60 ATOM 3405 CE3 TRP 208 14.52024.858 12.794 1.00 0.00 −0.127 10.80 0.60 ATOM 3406 HE3 TRP 208 14.76024.075 13.514 1.00 0.00 0.127 0.00 0.00 ATOM 3407 CZ2 TRP 208 13.90026.875 10.933 1.00 0.00 −0.127 10.80 0.60 ATOM 3408 HZ2 TRP 208 13.66127.656 10.211 1.00 0.00 0.127 0.00 0.00 ATOM 3409 CZ3 TRP 208 15.29125.994 12.687 1.00 0.00 −0.127 10.80 0.60 ATOM 3410 HZ3 TRP 208 16.15826.114 13.336 1.00 0.00 0.127 0.00 0.00 ATOM 3411 CH2 TRP 208 14.98726.983 11.774 1.00 0.00 −0.127 10.80 0.60 ATOM 3412 HH2 TRP 208 15.61927.868 11.716 1.00 0.00 0.127 0.00 0.00 ATOM 3413 N LYS 209S 12.34819.363 12.356 1.00 0.00 −0.650 9.00 −17.40 ATOM 3414 HN LYS 209S 12.74919.698 11.468 1.00 0.00 0.440 0.00 0.00 ATOM 3415 CA LYS 209S 12.73818.049 12.778 1.00 0.00 0.158 9.40 4.00 ATOM 3416 HA LYS 209S 11.87117.450 13.059 1.00 0.00 0.053 0.00 0.00 ATOM 3417 C LYS 209S 13.65318.108 13.963 1.00 0.00 0.396 9.82 4.00 ATOM 3418 O LYS 209S 13.70817.164 14.745 1.00 0.00 −0.396 8.17 −17.40 ATOM 3419 CB LYS 209S 13.46817.271 11.668 1.00 0.00 −0.106 12.77 4.00 ATOM 3420 HB1 LYS 209S 14.41217.72 11.364 1.00 0.00 0.053 0.00 0.00 ATOM 3421 HB2 LYS 209S 12.89317.177 10.746 1.00 0.00 0.053 0.00 0.00 ATOM 3422 CG LYS 209S 13.82515.836 12.055 1.00 0.00 −0.106 12.77 4.00 ATOM 3423 HG1 LYS 209S 13.00515.297 12.531 1.00 0.00 0.053 0.00 0.00 ATOM 3424 HG2 LYS 209S 14.65615.769 12.756 1.00 0.00 0.053 0.00 0.00 ATOM 3425 CD LYS 209S 14.23614.966 10.863 1.00 0.00 −0.106 12.77 4.00 ATOM 3426 HD1 LYS 209S 13.54415.020 10.022 1.00 0.00 0.053 0.00 0.00 ATOM 3427 HD2 LYS 209S 14.30713.904 11.100 1.00 0.00 0.053 0.00 0.00 ATOM 3428 CE LYS 209S 15.60115.333 10.276 1.00 0.00 0.099 12.77 4.00 ATOM 3429 HE1 LYS 209S 16.37515.222 11.035 1.00 0.00 0.053 0.00 0.00 ATOM 3430 HE2 LYS 209S 15.59116.365 9.927 1.00 0.00 0.053 0.00 0.00 ATOM 3431 NZ LYS 209S 15.91714.444 9.135 1.00 0.00 −0.045 13.25 −39.20 ATOM 3432 HZ1 LYS 209S 16.83614.697 8.746 1.00 0.00 0.280 0.00 0.00 ATOM 3433 HZ2 LYS 209S 15.93813.465 9.457 1.00 0.00 0.280 0.00 0.00 ATOM 3434 HZ3 LYS 209S 15.19514.549 8.407 1.00 0.00 0.280 0.00 0.00 ATOM 3435 N LYS 210S 14.40119.212 14.134 1.00 0.00 −0.650 9.00 −17.40 ATOM 3436 HN LYS 210S 14.23520.031 13.532 1.00 0.00 0.440 0.00 0.00 ATOM 3437 CA LYS 210S 15.42819.273 15.139 1.00 0.00 0.158 9.40 4.00 ATOM 3438 HA LYS 210S 16.23218.567 14.932 1.00 0.00 0.053 0.00 0.00 ATOM 3439 C LYS 210S 14.88718.948 16.499 1.00 0.00 0.396 9.82 4.00 ATOM 3440 O LYS 210S 15.46918.140 17.221 1.00 0.00 −0.396 8.17 −17.40 ATOM 3441 CB LYS 210S 16.07020.670 15.222 1.00 0.00 −0.106 12.77 4.00 ATOM 3442 HB1 LYS 210S 15.29021.390 15.469 1.00 0.00 0.053 0.00 0.00 ATOM 3443 HB2 LYS 210S 16.51220.901 14.253 1.00 0.00 0.053 0.00 0.00 ATOM 3444 CG LYS 210S 17.17120.796 16.277 1.00 0.00 −0.106 12.77 4.00 ATOM 3445 HG1 LYS 210S 17.89919.986 16.234 1.00 0.00 0.053 0.00 0.00 ATOM 3446 HG2 LYS 210S 16.78820.792 17.297 1.00 0.00 0.053 0.00 0.00 ATOM 3447 CD LYS 210S 17.98322.087 16.147 1.00 0.00 −0.106 12.77 4.00 ATOM 3448 HD1 LYS 210S 17.38422.993 16.234 1.00 0.00 0.053 0.00 0.00 ATOM 3449 HD2 LYS 210S 18.50122.186 15.193 1.00 0.00 0.053 0.00 0.00 ATOM 3450 CE LYS 210S 19.07822.237 17.205 1.00 0.00 0.099 12.77 4.00 ATOM 3451 HE1 LYS 210S 19.78321.409 17.130 1.00 0.00 0.053 0.00 0.00 ATOM 3452 HE2 LYS 210S 18.63522.236 18.201 1.00 0.00 0.053 0.00 0.00 ATOM 3453 NZ LYS 210S 19.80623.510 17.002 1.00 0.00 −0.045 13.25 −39.20 ATOM 3454 HZ1 LYS 210S20.540 23.603 17.717 1.00 0.00 0.280 0.00 0.00 ATOM 3455 HZ2 LYS 210S20.236 23.514 16.066 1.00 0.00 0.280 0.00 0.00 ATOM 3456 HZ3 LYS 210S19.148 24.298 17.080 1.00 0.00 0.280 0.00 0.00 ATOM 3457 N ARG 211G13.750 19.542 16.894 1.00 0.00 −0.650 9.00 −17.40 ATOM 3458 HN ARG 211G13.236 20.166 16.255 1.00 0.00 0.440 0.00 0.00 ATOM 3459 CA ARG 211G13.261 19.294 18.219 1.00 0.00 0.158 9.40 4.00 ATOM 3460 HA ARG 211G14.028 19.593 18.932 1.00 0.00 0.053 0.00 0.00 ATOM 3461 C ARG 211G12.967 17.833 18.351 1.00 0.00 0.396 9.82 4.00 ATOM 3462 O ARG 211G13.325 17.200 19.343 1.00 0.00 −0.396 8.17 −17.40 ATOM 3463 CB ARG 211G11.964 20.066 18.511 1.00 0.00 −0.106 12.77 4.00 ATOM 3464 HB1 ARG 211G11.177 19.669 17.869 1.00 0.00 0.053 0.00 0.00 ATOM 3465 HB2 ARG 211G12.137 21.120 18.297 1.00 0.00 0.053 0.00 0.00 ATOM 3466 CG ARG 211G11.483 19.957 19.958 1.00 0.00 −0.106 12.77 4.00 ATOM 3467 HG1 ARG 211G11.418 18.931 20.322 1.00 0.00 0.053 0.00 0.00 ATOM 3468 HG2 ARG 211G10.490 20.376 20.122 1.00 0.00 0.053 0.00 0.00 ATOM 3469 CD ARG 211G12.386 20.675 20.962 1.00 0.00 0.374 12.77 4.00 ATOM 3470 HD1 ARG 211G12.446 21.720 20.658 1.00 0.00 0.053 0.00 0.00 ATOM 3471 HD2 ARG 211G13.362 20.192 20.925 1.00 0.00 0.053 0.00 0.00 ATOM 3472 NE ARG 211G11.759 20.534 22.307 1.00 0.00 −0.819 9.00 −24.67 ATOM 3473 HE ARG 211G11.142 21.276 22.667 1.00 0.00 0.407 0.00 0.00 ATOM 3474 CZ ARG 211G12.001 19.423 23.061 1.00 0.00 0.796 6.95 4.00 ATOM 3475 NE1 ARG 211G12.819 18.440 22.585 1.00 0.00 −0.746 9.00 −24.67 ATOM 3476 HH1 ARG 211G13.001 17.601 23.154 1.00 0.00 0.407 0.00 0.00 ATOM 3477 HH1 ARG 211G13.253 18.536 21.656 1.00 0.00 0.407 0.00 0.00 ATOM 3478 NH2 ARG 211G11.422 19.295 24.290 1.00 0.00 −0.746 9.00 −24.67 ATOM 3479 HH2 ARG 211G11.603 18.456 24.860 1.00 0.00 0.407 0.00 0.00 ATOM 3480 HH2 ARG 211G10.803 20.036 24.647 1.00 0.00 0.407 0.00 0.00 ATOM 3481 N TYR 21212.314 17.254 17.331 1.00 0.00 −0.650 9.00 −17.40 ATOM 3482 HN TYR 21212.083 17.813 16.497 1.00 0.00 0.440 0.00 0.00 ATOM 3483 CA TYR 21211.931 15.875 17.376 1.00 0.00 0.158 9.40 4.00 ATOM 3484 HA TYR 21211.329 15.699 18.268 1.00 0.00 0.053 0.00 0.00 ATOM 3485 C TYR 21213.163 15.024 17.420 1.00 0.00 0.396 9.82 4.00 ATOM 3486 O TYR 21213.263 14.099 18.225 1.00 0.00 −0.396 8.17 −17.40 ATOM 3487 CB TYR 21211.132 15.462 16.128 1.00 0.00 −0.106 12.77 4.00 ATOM 3488 HB1 TYR 21211.772 15.587 15.255 1.00 0.00 0.053 0.00 0.00 ATOM 3489 HB2 TYR 21210.254 16.104 16.056 1.00 0.00 0.053 0.00 0.00 ATOM 3490 CG TYR 21210.729 14.037 16.283 1.00 0.00 0.000 7.26 0.60 ATOM 3491 CD1 TYR 2129.549 13.718 16.915 1.00 0.00 −0.127 10.80 0.60 ATOM 3492 HD1 TYR 2128.912 14.514 17.301 1.00 0.00 0.127 0.00 0.00 ATOM 3493 CD2 TYR 21211.526 13.023 15.806 1.00 0.00 −0.127 10.80 0.60 ATOM 3494 HD2 TYR 21212.465 13.261 15.307 1.00 0.00 0.127 0.00 0.00 ATOM 3495 CE1 TYR 2129.163 12.407 17.065 1.00 0.00 −0.127 10.80 0.60 ATOM 3496 HE1 TYR 2128.224 12.167 17.565 1.00 0.00 0.127 0.00 0.00 ATOM 3497 CE2 TYR 21211.145 11.710 15.954 1.00 0.00 −0.127 10.80 0.60 ATOM 3498 HE2 TYR 21211.782 10.912 15.571 1.00 0.00 0.127 0.00 0.00 ATOM 3499 CZ TYR 2129.963 11.400 16.583 1.00 0.00 0.026 7.26 0.60 ATOM 3500 OH TYR 212 9.57210.053 16.733 1.00 0.00 −0.451 10.94 −17.40 ATOM 3501 HH TYR 212 8.54910.002 16.846 1.00 0.00 0.424 0.00 0.00 ATOM 3502 N GLU 213 14.14815.339 16.558 1.00 0.00 −0.650 9.00 −17.40 ATOM 3503 HN GLU 213 14.04116.173 15.963 1.00 0.00 0.440 0.00 0.00 ATOM 3504 CA GLU 213 15.34214.551 16.439 1.00 0.00 0.158 9.40 4.00 ATOM 3505 HA GLU 213 15.07713.518 16.210 1.00 0.00 0.053 0.00 0.00 ATOM 3506 C GLU 213 16.09914.594 17.721 1.00 0.00 0.396 9.82 4.00 ATOM 3507 O GLU 213 16.59613.570 18.186 1.00 0.00 −0.396 8.17 −17.40 ATOM 3508 CB GLU 213 16.27915.034 15.315 1.00 0.00 −0.106 12.77 4.00 ATOM 3509 HB1 GLU 213 15.72915.006 14.374 1.00 0.00 0.053 0.00 0.00 ATOM 3510 HB2 GLU 213 17.14014.366 15.275 1.00 0.00 0.053 0.00 0.00 ATOM 3511 CG GLU 213 16.80116.459 15.509 1.00 0.00 −0.106 12.77 4.00 ATOM 3512 HG1 GLU 213 17.35716.488 16.445 1.00 0.00 0.053 0.00 0.00 ATOM 3513 HG2 GLU 213 15.94217.129 15.544 1.00 0.00 0.053 0.00 0.00 ATOM 3514 CD GLU 213 17.70416.793 14.329 1.00 0.00 0.399 9.82 4.00 ATOM 3515 OE1 GLU 213 17.85415.919 13.433 1.00 0.00 −0.396 8.17 −18.95 ATOM 3516 OE2 GLU 213 18.26017.924 14.312 1.00 0.00 −0.427 8.17 −18.95 ATOM 3518 N VAL 214 16.19615.779 18.349 1.00 0.00 −0.650 9.00 −17.40 ATOM 3519 HN VAL 214 15.73916.616 17.960 1.00 0.00 0.440 0.00 0.00 ATOM 3520 CA VAL 214 16.94515.858 19.568 1.00 0.00 0.158 9.40 4.00 ATOM 3521 HA VAL 214 17.92315.413 19.388 1.00 0.00 0.053 0.00 0.00 ATOM 3522 C VAL 214 16.19815.102 20.613 1.00 0.00 0.396 9.82 4.00 ATOM 3523 O VAL 214 15.29114.325 20.318 1.00 0.00 −0.396 8.17 −17.40 ATOM 3524 CB VAL 214 17.14717.260 20.069 1.00 0.00 −0.053 9.40 4.00 ATOM 3525 HB VAL 214 17.68017.215 21.018 1.00 0.00 0.053 0.00 0.00 ATOM 3526 CG1 VAL 214 17.97018.037 19.028 1.00 0.00 −0.159 16.15 4.00 ATOM 3527 HG1 VAL 214 18.12619.058 19.376 1.00 0.00 0.053 0.00 0.00 ATOM 3528 HG1 VAL 214 18.93417.549 18.889 1.00 0.00 0.053 0.00 0.00 ATOM 3529 HG1 VAL 214 17.43318.055 18.079 1.00 0.00 0.053 0.00 0.00 ATOM 3530 CG2 VAL 214 15.77517.881 20.374 1.00 0.00 −0.159 16.15 4.00 ATOM 3531 HG2 VAL 214 15.90918.899 20.738 1.00 0.00 0.053 0.00 0.00 ATOM 3532 HG2 VAL 214 15.17317.897 19.465 1.00 0.00 0.053 0.00 0.00 ATOM 3533 HG2 VAL 214 15.26717.287 21.134 1.00 0.00 0.053 0.00 0.00 ATOM 3534 N VAL 215 16.57015.298 21.889 1.00 0.00 −0.650 9.00 −17.40 ATOM 3535 HN VAL 215 17.32915.949 22.131 1.00 0.00 0.440 0.00 0.00 ATOM 3536 CA VAL 215 15.87014.567 22.895 1.00 0.00 0.158 9.40 4.00 ATOM 3537 HA VAL 215 15.89413.514 22.613 1.00 0.00 0.053 0.00 0.00 ATOM 3538 C VAL 215 14.47215.085 22.936 1.00 0.00 0.396 9.82 4.00 ATOM 3539 O VAL 215 14.18716.130 23.519 1.00 0.00 −0.396 8.17 −17.40 ATOM 3540 CB VAL 215 16.49114.671 24.261 1.00 0.00 −0.053 9.40 4.00 ATOM 3541 HB VAL 215 17.46114.174 24.266 1.00 0.00 0.053 0.00 0.00 ATOM 3542 CG1 VAL 215 16.68316.151 24.638 1.00 0.00 −0.159 16.15 4.00 ATOM 3543 HG1 VAL 215 17.13316.218 25.628 1.00 0.00 0.053 0.00 0.00 ATOM 3544 HG1 VAL 215 17.33616.630 23.909 1.00 0.00 0.053 0.00 0.00 ATOM 3545 HG1 VAL 215 15.71516.653 24.644 1.00 0.00 0.053 0.00 0.00 ATOM 3546 CG2 VAL 215 15.59613.894 25.241 1.00 0.00 −0.159 16.15 4.00 ATOM 3547 HG2 VAL 215 16.01913.950 26.243 1.00 0.00 0.053 0.00 0.00 ATOM 3548 HG2 VAL 215 14.59614.329 25.244 1.00 0.00 0.053 0.00 0.00 ATOM 3549 HG2 VAL 215 15.53612.851 24.930 1.00 0.00 0.053 0.00 0.00 ATOM 3550 N ASN 216 13.54914.360 22.278 1.00 0.00 −0.650 9.00 −17.40 ATOM 3551 HN ASN 216 13.81513.504 21.769 1.00 0.00 0.440 0.00 0.00 ATOM 3552 CA ASN 216 12.19214.802 22.300 1.00 0.00 0.158 9.40 4.00 ATOM 3553 HA ASN 216 11.94415.092 23.320 1.00 0.00 0.053 0.00 0.00 ATOM 3554 C ASN 216 11.32513.673 21.848 1.00 0.00 0.396 9.82 4.00 ATOM 3555 O ASN 216 11.23812.631 22.495 1.00 0.00 −0.396 8.17 −17.40 ATOM 3556 CB ASN 216 11.91415.989 21.363 1.00 0.00 −0.106 12.77 4.00 ATOM 3557 HB1 ASN 216 11.96815.623 20.337 1.00 0.00 0.053 0.00 0.00 ATOM 3558 HB2 ASN 216 12.67516.746 21.550 1.00 0.00 0.053 0.00 0.00 ATOM 3559 CG ASN 216 10.52216.519 21.684 1.00 0.00 0.396 9.82 4.00 ATOM 3560 OD1 ASN 216 9.77915.910 22.452 1.00 0.00 −0.396 8.17 −17.40 ATOM 3561 ND2 ASN 216 10.15217.675 21.073 1.00 0.00 −0.879 13.25 −17.40 ATOM 3562 HD2 ASN 216 10.80518.153 20.436 1.00 0.00 0.440 0.00 0.00 ATOM 3563 HD2 ASN 216 9.21718.072 21.246 1.00 0.00 0.440 0.00 0.00 ATOM 3564 N GLY 217 10.66313.878 20.695 1.00 0.00 −0.650 9.00 −17.40 ATOM 3565 HN GLY 217 10.85114.747 20.176 1.00 0.00 0.440 0.00 0.00 ATOM 3566 CA GLY 217 9.71112.959 20.145 1.00 0.00 0.105 9.40 4.00 ATOM 3567 HA1 GLY 217 9.24113.368 19.250 1.00 0.00 0.053 0.00 0.00 ATOM 3568 HA2 GLY 217 8.92112.735 20.862 1.00 0.00 0.053 0.00 0.00 ATOM 3569 C GLY 217 10.36411.670 19.768 1.00 0.00 0.396 9.82 4.00 ATOM 3570 O GLY 217 9.749 10.61019.865 1.00 0.00 −0.396 8.17 −17.40 ATOM 3571 N LYS 218S 11.629 11.71219.320 1.00 0.00 −0.650 9.00 −17.40 ATOM 3572 HN LYS 218S 12.150 12.60019.309 1.00 0.00 0.440 0.00 0.00 ATOM 3573 CA LYS 218S 12.243 10.50218.857 1.00 0.00 0.158 9.40 4.00 ATOM 3574 HA LYS 218S 11.668 10.10918.018 1.00 0.00 0.053 0.00 0.00 ATOM 3575 C LYS 218S 12.260 9.50719.971 1.00 0.00 0.396 9.82 4.00 ATOM 3576 O LYS 218S 12.019 8.32019.755 1.00 0.00 −0.396 8.17 −17.40 ATOM 3577 CB LYS 218S 13.695 10.70518.385 1.00 0.00 −0.106 12.77 4.00 ATOM 3578 HB1 LYS 218S 13.702 11.48517.623 1.00 0.00 0.053 0.00 0.00 ATOM 3579 HB2 LYS 218S 14.056 9.76317.971 1.00 0.00 0.053 0.00 0.00 ATOM 3580 CG LYS 218S 14.661 11.12819.495 1.00 0.00 −0.106 12.77 4.00 ATOM 3581 HG1 LYS 218S 14.564 10.53120.402 1.00 0.00 0.053 0.00 0.00 ATOM 3582 HG2 LYS 218S 14.527 12.16119.814 1.00 0.00 0.053 0.00 0.00 ATOM 3583 CD LYS 218S 16.135 11.01719.093 1.00 0.00 −0.106 12.77 4.00 ATOM 3584 HD1 LYS 218S 16.403 11.63018.233 1.00 0.00 0.053 0.00 0.00 ATOM 3585 HD2 LYS 218S 16.441 10.00618.821 1.00 0.00 0.053 0.00 0.00 ATOM 3586 CE LYS 218S 17.109 11.44020.196 1.00 0.00 0.099 12.77 4.00 ATOM 3587 HE1 LYS 218S 16.974 10.81021.075 1.00 0.00 0.053 0.00 0.00 ATOM 3588 HE2 LYS 218S 16.929 12.47820.475 1.00 0.00 0.053 0.00 0.00 ATOM 3589 NZ LYS 218S 18.504 11.30619.720 1.00 0.00 −0.045 13.25 −39.20 ATOM 3590 HZ1 LYS 218S 19.15111.592 20.468 1.00 0.00 0.280 0.00 0.00 ATOM 3591 HZ2 LYS 218S 18.68710.325 19.464 1.00 0.00 0.280 0.00 0.00 ATOM 3592 HZ3 LYS 218S 18.64511.907 18.895 1.00 0.00 0.280 0.00 0.00 ATOM 3593 N LEU 219 12.531 9.97221.202 1.00 0.00 −0.650 9.00 −17.40 ATOM 3594 HN LEU 219 12.662 10.98321.343 1.00 0.00 0.440 0.00 0.00 ATOM 3595 CA LEU 219 12.640 9.08522.322 1.00 0.00 0.158 9.40 4.00 ATOM 3596 HA LEU 219 13.380 8.30622.136 1.00 0.00 0.053 0.00 0.00 ATOM 3597 C LEU 219 11.332 8.412 22.6081.00 0.00 0.396 9.82 4.00 ATOM 3598 O LEU 219 11.320 7.234 22.959 1.000.00 −0.396 8.17 −17.40 ATOM 3599 CB LEU 219 13.095 9.794 23.610 1.000.00 −0.106 12.77 4.00 ATOM 3600 HB1 LEU 219 13.082 9.140 24.482 1.000.00 0.053 0.00 0.00 ATOM 3601 HB2 LEU 219 12.468 10.646 23.870 1.000.00 0.053 0.00 0.00 ATOM 3602 CG LEU 219 14.531 10.343 23.519 1.00 0.00−0.053 9.40 4.00 ATOM 3603 HG LEU 219 14.625 11.078 22.720 1.00 0.000.053 0.00 0.00 ATOM 3604 CD1 LEU 219 14.954 11.027 24.829 1.00 0.00−0.159 16.15 4.00 ATOM 3605 HD1 LEU 219 15.972 11.403 24.730 1.00 0.000.053 0.00 0.00 ATOM 3606 HD1 LEU 219 14.279 11.856 25.040 1.00 0.000.053 0.00 0.00 ATOM 3607 HD1 LEU 219 14.910 10.306 25.646 1.00 0.000.053 0.00 0.00 ATOM 3608 CD2 LEU 219 15.516 9.248 23.073 1.00 0.00−0.159 16.15 4.00 ATOM 3609 HD2 LEU 219 16.521 9.664 23.017 1.00 0.000.053 0.00 0.00 ATOM 3610 HD2 LEU 219 15.501 8.429 23.793 1.00 0.000.053 0.00 0.00 ATOM 3611 HD2 LEU 219 15.223 8.873 22.092 1.00 0.000.053 0.00 0.00 ATOM 3612 N THR 220 10.197 9.127 22.463 1.00 0.00 −0.6509.00 −17.40 ATOM 3613 HN THR 220 10.234 10.087 22.092 1.00 0.00 0.4400.00 0.00 ATOM 3614 CA THR 220 8.934 8.543 22.828 1.00 0.00 0.158 9.404.00 ATOM 3615 HA THR 220 8.912 8.335 23.897 1.00 0.00 0.053 0.00 0.00ATOM 3616 C THR 220 8.725 7.262 22.083 1.00 0.00 0.396 9.82 4.00 ATOM3617 O THR 220 8.766 7.205 20.855 1.00 0.00 −0.396 8.17 −17.40 ATOM 3618CB THR 220 7.747 9.443 22.610 1.00 0.00 0.060 9.40 4.00 ATOM 3619 HB THR220 7.934 10.414 23.066 1.00 0.00 0.053 0.00 0.00 ATOM 3620 OG1 THR 2206.595 8.881 23.221 1.00 0.00 −0.537 11.04 −17.40 ATOM 3621 HG1 THR 2205.931 9.631 23.460 1.00 0.00 0.424 0.00 0.00 ATOM 3622 CG2 THR 220 7.5089.628 21.103 1.00 0.00 −0.159 16.15 4.00 ATOM 3623 HG2 THR 220 6.64810.279 20.948 1.00 0.00 0.053 0.00 0.00 ATOM 3624 HG2 THR 220 8.39010.077 20.647 1.00 0.00 0.053 0.00 0.00 ATOM 3625 HG2 THR 220 7.3158.658 20.643 1.00 0.00 0.053 0.00 0.00 ATOM 3626 N ASN 221 8.504 6.17422.843 1.00 0.00 −0.650 9.00 −17.40 ATOM 3627 HN ASN 221 8.466 6.26523.868 1.00 0.00 0.440 0.00 0.00 ATOM 3628 CA ASN 221 8.321 4.892 22.2371.00 0.00 0.158 9.40 4.00 ATOM 3629 HA ASN 221 8.959 4.837 21.355 1.000.00 0.053 0.00 0.00 ATOM 3630 C ASN 221 6.887 4.757 21.857 1.00 0.000.396 9.82 4.00 ATOM 3631 O ASN 221 6.007 5.399 22.430 1.00 0.00 −0.3968.17 −17.40 ATOM 3632 CB ASN 221 8.666 3.717 23.167 1.00 0.00 −0.10612.77 4.00 ATOM 3633 HB1 ASN 221 9.699 3.837 23.491 1.00 0.00 0.053 0.000.00 ATOM 3634 HB2 ASN 221 8.540 2.793 22.602 1.00 0.00 0.053 0.00 0.00ATOM 3635 CG ASN 221 7.714 3.763 24.354 1.00 0.00 0.396 9.82 4.00 ATOM3636 OD1 ASN 221 7.462 4.825 24.922 1.00 0.00 −0.396 8.17 −17.40 ATOM3637 ND2 ASN 221 7.163 2.581 24.737 1.00 0.00 −0.879 13.25 −17.40 ATOM3638 HD2 ASN 221 7.401 1.714 24.233 1.00 0.00 0.440 0.00 0.00 ATOM 3639HD2 ASN 221 6.507 2.551 25.530 1.00 0.00 0.440 0.00 0.00 ATOM 3640 N THR222 6.622 3.909 20.849 1.00 0.00 −0.650 9.00 −17.40 ATOM 3641 HN THR 2227.394 3.423 20.371 1.00 0.00 0.440 0.00 0.00 ATOM 3642 CA THR 222 5.2753.677 20.436 1.00 0.00 0.158 9.40 4.00 ATOM 3643 HA THR 222 4.703 4.51020.843 1.00 0.00 0.053 0.00 0.00 ATOM 3644 C THR 222 4.906 2.363 21.0281.00 0.00 0.396 9.82 4.00 ATOM 3645 O THR 222 5.769 1.511 21.231 1.000.00 −0.396 8.17 −17.40 ATOM 3646 CB THR 222 5.116 3.565 18.948 1.000.00 0.060 9.40 4.00 ATOM 3647 HB THR 222 5.727 2.734 18.595 1.00 0.000.053 0.00 0.00 ATOM 3648 OG1 THR 222 5.550 4.761 18.318 1.00 0.00−0.537 11.04 −17.40 ATOM 3649 HG1 THR 222 6.473 5.029 18.688 1.00 0.000.424 0.00 0.00 ATOM 3650 CG2 THR 222 3.633 3.309 18.632 1.00 0.00−0.159 16.15 4.00 ATOM 3651 HG2 THR 222 3.500 3.225 17.553 1.00 0.000.053 0.00 0.00 ATOM 3652 HG2 THR 222 3.313 2.383 19.110 1.00 0.00 0.0530.00 0.00 ATOM 3653 HG2 THR 222 3.032 4.137 19.008 1.00 0.00 0.053 0.000.00 ATOM 3654 N GLY 223 3.612 2.185 21.358 1.00 0.00 −0.650 9.00 −17.40ATOM 3655 HN GLY 223 2.930 2.941 21.200 1.00 0.00 0.440 0.00 0.00 ATOM3656 CA GLY 223 3.186 0.944 21.928 1.00 0.00 0.105 9.40 4.00 ATOM 3657HA1 GLY 223 2.104 1.019 22.043 1.00 0.00 0.053 0.00 0.00 ATOM 3658 HA2GLY 223 3.704 0.855 22.882 1.00 0.00 0.053 0.00 0.00 ATOM 3659 C GLY 2233.585 −0.113 20.961 1.00 0.00 0.396 9.82 4.00 ATOM 3660 O GLY 223 3.162−0.115 19.807 1.00 0.00 −0.396 8.17 −17.40 ATOM 3661 N THR 224 4.416−1.055 21.435 1.00 0.00 −0.650 9.00 −17.40 ATOM 3662 HN THR 224 4.669−1.058 22.433 1.00 0.00 0.440 0.00 0.00 ATOM 3663 CA THR 224 4.950−2.052 20.565 1.00 0.00 0.158 9.40 4.00 ATOM 3664 HA THR 224 5.015−1.659 19.550 1.00 0.00 0.053 0.00 0.00 ATOM 3665 C THR 224 4.067 −3.24920.569 1.00 0.00 0.396 9.82 4.00 ATOM 3666 O THR 224 2.843 −3.149 20.5911.00 0.00 −0.396 8.17 −17.40 ATOM 3667 CB THR 224 6.319 −2.505 20.9771.00 0.00 0.060 9.40 4.00 ATOM 3668 HB THR 224 6.667 −3.253 20.264 1.000.00 0.053 0.00 0.00 ATOM 3669 OG1 THR 224 6.276 −3.087 22.272 1.00 0.00−0.537 11.04 −17.40 ATOM 3670 HG1 THR 224 5.867 −2.415 22.937 1.00 0.000.424 0.00 0.00 ATOM 3671 CG2 THR 224 7.260 −1.289 20.976 1.00 0.00−0.159 16.15 4.00 ATOM 3672 HG2 THR 224 8.260 −1.602 21.273 1.00 0.000.053 0.00 0.00 ATOM 3673 HG2 THR 224 7.297 −0.858 19.975 1.00 0.000.053 0.00 0.00 ATOM 3674 HG2 THR 224 6.890 −0.542 21.678 1.00 0.000.053 0.00 0.00 ATOM 3675 N VAL 225 4.709 −4.429 20.547 1.00 0.00 −0.6509.00 −17.40 ATOM 3676 HN VAL 225 5.738 −4.426 20.578 1.00 0.00 0.4400.00 0.00 ATOM 3677 CA VAL 225 4.035 −5.688 20.482 1.00 0.00 0.158 9.404.00 ATOM 3678 HA VAL 225 3.437 −5.717 19.571 1.00 0.00 0.053 0.00 0.00ATOM 3679 C VAL 225 3.158 −5.822 21.679 1.00 0.00 0.396 9.82 4.00 ATOM3680 O VAL 225 2.124 −6.485 21.623 1.00 0.00 −0.396 8.17 −17.40 ATOM3681 CB VAL 225 4.985 −6.848 20.498 1.00 0.00 −0.053 9.40 4.00 ATOM 3682HB VAL 225 4.403 −7.770 20.493 1.00 0.00 0.053 0.00 0.00 ATOM 3683 CG1VAL 225 5.874 −6.766 19.246 1.00 0.00 −0.159 16.15 4.00 ATOM 3684 HG1VAL 225 6.572 −7.602 19.240 1.00 0.00 0.053 0.00 0.00 ATOM 3685 HG1 VAL225 5.250 −6.808 18.353 1.00 0.00 0.053 0.00 0.00 ATOM 3686 HG1 VAL 2256.430 −5.828 19.255 1.00 0.00 0.053 0.00 0.00 ATOM 3687 CG2 VAL 2255.773 −6.818 21.820 1.00 0.00 −0.159 16.15 4.00 ATOM 3688 HG2 VAL 2256.469 −7.656 21.847 1.00 0.00 0.053 0.00 0.00 ATOM 3689 HG2 VAL 2256.328 −5.882 21.891 1.00 0.00 0.053 0.00 0.00 ATOM 3690 HG2 VAL 2255.080 −6.893 22.658 1.00 0.00 0.053 0.00 0.00 ATOM 3691 N LYS 226S 3.541−5.188 22.800 1.00 0.00 −0.650 9.00 −17.40 ATOM 3692 HN LYS 226S 4.377−4.587 22.807 1.00 0.00 0.440 0.00 0.00 ATOM 3693 CA LYS 226S 2.757−5.369 23.982 1.00 0.00 0.158 9.40 4.00 ATOM 3694 HA LYS 226S 2.607−6.434 24.153 1.00 0.00 0.053 0.00 0.00 ATOM 3695 C LYS 226S 1.440−4.699 23.804 1.00 0.00 0.396 9.82 4.00 ATOM 3696 O LYS 226S 1.353−3.478 23.675 1.00 0.00 −0.396 8.17 −17.40 ATOM 3697 CB LYS 226S 3.411−4.799 25.252 1.00 0.00 −0.106 12.77 4.00 ATOM 3698 HB1 LYS 226S 2.754−4.826 26.121 1.00 0.00 0.053 0.00 0.00 ATOM 3699 HB2 LYS 226S 3.714−3.757 25.147 1.00 0.00 0.053 0.00 0.00 ATOM 3700 CG LYS 226S 4.674−5.553 25.669 1.00 0.00 −0.106 12.77 4.00 ATOM 3701 HG1 LYS 226S 5.138−5.151 26.569 1.00 0.00 0.053 0.00 0.00 ATOM 3702 HG2 LYS 226S 5.455−5.538 24.909 1.00 0.00 0.053 0.00 0.00 ATOM 3703 CD LYS 226S 4.425−7.034 25.967 1.00 0.00 −0.106 12.77 4.00 ATOM 3704 HD1 LYS 226S 5.337−7.622 26.063 1.00 0.00 0.053 0.00 0.00 ATOM 3705 HD2 LYS 226S 3.842−7.545 25.200 1.00 0.00 0.053 0.00 0.00 ATOM 3706 CE LYS 226S 3.660−7.282 27.270 1.00 0.00 0.099 12.77 4.00 ATOM 3707 HE1 LYS 226S 2.677−6.811 27.223 1.00 0.00 0.053 0.00 0.00 ATOM 3708 HE2 LYS 226S 4.210−6.863 28.112 1.00 0.00 0.053 0.00 0.00 ATOM 3709 NZ LYS 226S 3.484−8.736 27.488 1.00 0.00 −0.045 13.25 −39.20 ATOM 3710 HZ1 LYS 226S 2.968−8.892 28.366 1.00 0.00 0.280 0.00 0.00 ATOM 3711 HZ2 LYS 226S 2.953−9.139 26.702 1.00 0.00 0.280 0.00 0.00 ATOM 3712 HZ3 LYS 226S 4.407−9.189 27.546 1.00 0.00 0.280 0.00 0.00 ATOM 3713 N MET 227 0.368 −5.51223.778 1.00 0.00 −0.650 9.00 −17.40 ATOM 3714 HN MET 227 0.497 −6.53223.827 1.00 0.00 0.440 0.00 0.00 ATOM 3715 CA MET 227 −0.948 −4.96723.682 1.00 0.00 0.158 9.40 4.00 ATOM 3716 HA MET 227 −0.860 −4.14322.973 1.00 0.00 0.053 0.00 0.00 ATOM 3717 C MET 227 −1.284 −4.53025.064 1.00 0.00 0.396 9.82 4.00 ATOM 3718 O MET 227 −0.651 −4.95226.031 1.00 0.00 −0.396 8.17 −17.40 ATOM 3719 CB MET 227 −2.020 −5.98223.248 1.00 0.00 −0.106 12.77 4.00 ATOM 3720 HB1 MET 227 −3.028 −5.56923.220 1.00 0.00 0.053 0.00 0.00 ATOM 3721 HB2 MET 227 −2.090 −6.85123.901 1.00 0.00 0.053 0.00 0.00 ATOM 3722 CG MET 227 −1.792 −6.55821.850 1.00 0.00 −0.041 12.77 4.00 ATOM 3723 HG1 MET 227 −1.551 −5.73521.176 1.00 0.00 0.053 0.00 0.00 ATOM 3724 HG2 MET 227 −2.706 −7.05821.532 1.00 0.00 0.053 0.00 0.00 ATOM 3725 SD MET 227 −0.438 −7.76821.750 1.00 0.00 −0.130 16.39 −6.40 ATOM 3726 CE MET 227 −0.533 −7.97219.948 1.00 0.00 −0.094 16.15 4.00 ATOM 3727 HE1 MET 227 0.221 −8.68819.622 1.00 0.00 0.053 0.00 0.00 ATOM 3728 HE2 MET 227 −1.522 −8.33719.674 1.00 0.00 0.053 0.00 0.00 ATOM 3729 HE3 MET 227 −0.354 −7.01219.463 1.00 0.00 0.053 0.00 0.00 ATOM 3730 N LEU 228 −2.286 −3.64825.195 1.00 0.00 −0.650 9.00 −17.40 ATOM 3731 HN LEU 228 −2.799 −3.31624.366 1.00 0.00 0.440 0.00 0.00 ATOM 3732 CA LEU 228 −2.633 −3.17426.499 1.00 0.00 0.158 9.40 4.00 ATOM 3733 HA LEU 228 −1.881 −3.57127.181 1.00 0.00 0.053 0.00 0.00 ATOM 3734 C LEU 228 −3.995 −3.69926.790 1.00 0.00 0.396 9.82 4.00 ATOM 3735 O LEU 228 −4.903 −3.61025.964 1.00 0.00 −0.396 8.17 −17.40 ATOM 3736 CB LEU 228 −2.769 −1.64326.568 1.00 0.00 −0.106 12.77 4.00 ATOM 3737 HB1 LEU 228 −2.998 −1.36827.597 1.00 0.00 0.053 0.00 0.00 ATOM 3738 HB2 LEU 228 −3.575 −1.34225.899 1.00 0.00 0.053 0.00 0.00 ATOM 3739 CG LEU 228 −1.508 −0.86326.151 1.00 0.00 −0.053 9.40 4.00 ATOM 3740 HG LEU 228 −1.684 0.21226.149 1.00 0.00 0.053 0.00 0.00 ATOM 3741 CD1 LEU 228 −0.338 −1.13127.105 1.00 0.00 −0.159 16.15 4.00 ATOM 3742 HD1 LEU 228 0.534 −0.56426.779 1.00 0.00 0.053 0.00 0.00 ATOM 3743 HD1 LEU 228 −0.613 −0.82428.114 1.00 0.00 0.053 0.00 0.00 ATOM 3744 HD1 LEU 228 −0.101 −2.19527.100 1.00 0.00 0.053 0.00 0.00 ATOM 3745 CD2 LEU 228 −1.155 −1.11024.676 1.00 0.00 −0.159 16.15 4.00 ATOM 3746 HD2 LEU 228 −0.260 −0.54424.416 1.00 0.00 0.053 0.00 0.00 ATOM 3747 HD2 LEU 228 −0.970 −2.17224.519 1.00 0.00 0.053 0.00 0.00 ATOM 3748 HD2 LEU 228 −1.983 −0.78824.044 1.00 0.00 0.053 0.00 0.00 ATOM 3749 N PRO 229 −4.138 −4.26827.948 1.00 0.00 −0.422 9.00 −17.40 ATOM 3750 CA PRO 229 −5.424 −4.77828.318 1.00 0.00 0.158 9.40 4.00 ATOM 3751 HA PRO 229 −5.940 −5.24327.478 1.00 0.00 0.053 0.00 0.00 ATOM 3752 CD PRO 229 −3.062 −5.05828.517 1.00 0.00 0.105 12.77 4.00 ATOM 3753 HD1 PRO 229 −2.295 −4.32528.770 1.00 0.00 0.053 0.00 0.00 ATOM 3754 HD2 PRO 229 −2.777 −5.74127.716 1.00 0.00 0.053 0.00 0.00 ATOM 3755 C PRO 229 −6.329 −3.70928.834 1.00 0.00 0.396 9.82 4.00 ATOM 3756 O PRO 229 −5.894 −2.78529.520 1.00 0.00 −0.396 8.17 −17.40 ATOM 3757 CB PRO 229 −5.173 −5.90729.322 1.00 0.00 −0.106 12.77 4.00 ATOM 3758 HB1 PRO 229 −5.376 −6.82228.766 1.00 0.00 0.053 0.00 0.00 ATOM 3759 HB2 PRO 229 −5.877 −5.71930.132 1.00 0.00 0.053 0.00 0.00 ATOM 3760 CG PRO 229 −3.699 −5.74629.732 1.00 0.00 −0.106 12.77 4.00 ATOM 3761 HG1 PRO 229 −3.241 −6.71429.933 1.00 0.00 0.053 0.00 0.00 ATOM 3762 HG2 PRO 229 −3.608 −5.13930.632 1.00 0.00 0.053 0.00 0.00 ATOM 3763 N PRO 230 −7.572 −3.90028.515 1.00 0.00 −0.422 9.00 −17.40 ATOM 3764 CA PRO 230 −8.666 −3.03928.870 1.00 0.00 0.158 9.40 4.00 ATOM 3765 HA PRO 230 −8.543 −2.02128.498 1.00 0.00 0.053 0.00 0.00 ATOM 3766 CD PRO 230 −8.007 −5.19428.015 1.00 0.00 0.105 12.77 4.00 ATOM 3767 HD1 PRO 230 −7.468 −5.92528.617 1.00 0.00 0.053 0.00 0.00 ATOM 3768 HD2 PRO 230 −7.720 −5.20126.963 1.00 0.00 0.053 0.00 0.00 ATOM 3769 C PRO 230 −8.854 −2.91230.360 1.00 0.00 0.396 9.82 4.00 ATOM 3770 O PRO 230 −9.458 −1.92130.768 1.00 0.00 −0.396 8.17 −17.40 ATOM 3771 CB PRO 230 −9.902 −3.72428.283 1.00 0.00 −0.106 12.77 4.00 ATOM 3772 HB1 PRO 230 −10.023 −3.26427.302 1.00 0.00 0.053 0.00 0.00 ATOM 3773 HB2 PRO 230 −10.699 −3.48828.987 1.00 0.00 0.053 0.00 0.00 ATOM 3774 CG PRO 230 −9.523 −5.21628.236 1.00 0.00 −0.106 12.77 4.00 ATOM 3775 HG1 PRO 230 −10.041 −5.72527.423 1.00 0.00 0.053 0.00 0.00 ATOM 3776 HG2 PRO 230 −9.787 −5.71529.167 1.00 0.00 0.053 0.00 0.00 ATOM 3777 N LEU 231 −8.376 −3.89631.160 1.00 0.00 −0.650 9.00 −17.40 ATOM 3778 HN LEU 231 −7.784 −4.61030.712 1.00 0.00 0.440 0.00 0.00 ATOM 3779 CA LEU 231 −8.612 −4.04432.579 1.00 0.00 0.158 9.40 4.00 ATOM 3780 HA LEU 231 −9.600 −4.48232.715 1.00 0.00 0.053 0.00 0.00 ATOM 3781 C LEU 231 −8.575 −2.76333.361 1.00 0.00 0.396 9.82 4.00 ATOM 3782 O LEU 231 −8.118 −1.71832.904 1.00 0.00 −0.396 8.17 −17.40 ATOM 3783 CB LEU 231 −7.692 −5.07633.257 1.00 0.00 −0.106 12.77 4.00 ATOM 3784 HB1 LEU 231 −7.965 −6.06632.893 1.00 0.00 0.053 0.00 0.00 ATOM 3785 HB2 LEU 231 −7.838 −5.00634.334 1.00 0.00 0.053 0.00 0.00 ATOM 3786 CG LEU 231 −6.192 −4.87932.980 1.00 0.00 −0.053 9.40 4.00 ATOM 3787 HG LEU 231 −5.974 −4.86031.912 1.00 0.00 0.053 0.00 0.00 ATOM 3788 CD1 LEU 231 −5.670 −3.55933.566 1.00 0.00 −0.159 16.15 4.00 ATOM 3789 HD1 LEU 231 −4.606 −3.45933.347 1.00 0.00 0.053 0.00 0.00 ATOM 3790 HD1 LEU 231 −6.211 −2.72433.121 1.00 0.00 0.053 0.00 0.00 ATOM 3791 HD1 LEU 231 −5.820 −3.55534.645 1.00 0.00 0.053 0.00 0.00 ATOM 3792 CD2 LEU 231 −5.389 −6.10333.448 1.00 0.00 −0.159 16.15 4.00 ATOM 3793 HD2 LEU 231 −4.330 −5.94333.243 1.00 0.00 0.053 0.00 0.00 ATOM 3794 HD2 LEU 231 −5.533 −6.24534.518 1.00 0.00 0.053 0.00 0.00 ATOM 3795 HD2 LEU 231 −5.732 −6.98932.914 1.00 0.00 0.053 0.00 0.00 ATOM 3796 N GLU 232 −9.075 −2.86634.613 1.00 0.00 −0.650 9.00 −17.40 ATOM 3797 HN GLU 232 −9.351 −3.80934.920 1.00 0.00 0.440 0.00 0.00 ATOM 3798 CA GLU 232 −9.263 −1.80335.563 1.00 0.00 0.158 9.40 4.00 ATOM 3799 HA GLU 232 −10.160 −1.23135.325 1.00 0.00 0.053 0.00 0.00 ATOM 3800 C GLU 232 −8.097 −0.87535.547 1.00 0.00 0.396 9.82 4.00 ATOM 3801 O GLU 232 −6.978 −1.26035.213 1.00 0.00 −0.396 8.17 −17.40 ATOM 3802 CB GLU 232 −9.424 −2.31637.005 1.00 0.00 −0.106 12.77 4.00 ATOM 3803 HB1 GLU 232 −9.516 −1.51737.740 1.00 0.00 0.053 0.00 0.00 ATOM 3804 HB2 GLU 232 −8.584 −2.92337.344 1.00 0.00 0.053 0.00 0.00 ATOM 3805 CG GLU 232 −10.662 −3.19237.203 1.00 0.00 −0.106 12.77 4.00 ATOM 3806 HG1 GLU 232 −10.609 −4.02136.497 1.00 0.00 0.053 0.00 0.00 ATOM 3807 HG2 GLU 232 −11.545 −2.58137.014 1.00 0.00 0.053 0.00 0.00 ATOM 3808 CD GLU 232 −10.658 −3.70438.635 1.00 0.00 0.399 9.82 4.00 ATOM 3809 OE1 GLU 232 −9.748 −3.29939.407 1.00 0.00 −0.396 8.17 −18.95 ATOM 3810 OE2 GLU 232 −11.564 −4.51038.976 1.00 0.00 −0.427 8.17 −18.95 ATOM 3812 N THR 233 −8.356 0.40435.899 1.00 0.00 −0.650 9.00 −17.40 ATOM 3813 HN THR 233 −9.317 0.68536.137 1.00 0.00 0.440 0.00 0.00 ATOM 3814 CA THR 233 −7.301 1.36935.942 1.00 0.00 0.158 9.40 4.00 ATOM 3815 HA THR 233 −6.350 0.83936.012 1.00 0.00 0.053 0.00 0.00 ATOM 3816 C THR 233 −7.503 2.238 37.1391.00 0.00 0.396 9.82 4.00 ATOM 3817 O THR 233 −8.621 2.598 37.506 1.000.00 −0.396 8.17 −17.40 ATOM 3818 CB THR 233 −7.262 2.271 34.745 1.000.00 0.060 9.40 4.00 ATOM 3819 HB THR 233 −8.211 2.802 34.682 1.00 0.000.053 0.00 0.00 ATOM 3820 OG1 THR 233 −7.074 1.506 33.564 1.00 0.00−0.537 11.04 −17.40 ATOM 3821 HG1 THR 233 −7.551 1.966 32.776 1.00 0.000.424 0.00 0.00 ATOM 3822 CG2 THR 233 −6.100 3.264 34.921 1.00 0.00−0.159 16.15 4.00 ATOM 3823 HG2 THR 233 −6.056 3.929 34.058 1.00 0.000.053 0.00 0.00 ATOM 3824 HG2 THR 233 −6.257 3.852 35.825 1.00 0.000.053 0.00 0.00 ATOM 3825 HG2 THR 233 −5.161 2.715 35.004 1.00 0.000.053 0.00 0.00 ATOM 3826 N PRO 234 −6.409 2.537 37.776 1.00 0.00 −0.4229.00 −17.40 ATOM 3827 CA PRO 234 −6.448 3.423 38.903 1.00 0.00 0.1589.40 4.00 ATOM 3828 HA PRO 234 −7.252 3.116 39.571 1.00 0.00 0.053 0.000.00 ATOM 3829 CD PRO 234 −5.344 1.553 37.894 1.00 0.00 0.105 12.77 4.00ATOM 3830 HD1 PRO 234 −4.666 1.756 37.064 1.00 0.00 0.053 0.00 0.00 ATOM3831 HD2 PRO 234 −5.834 0.582 37.818 1.00 0.00 0.053 0.00 0.00 ATOM 3832C PRO 234 −6.693 4.815 38.423 1.00 0.00 0.396 9.82 4.00 ATOM 3833 O PRO234 −7.080 5.662 39.226 1.00 0.00 −0.396 8.17 −17.40 ATOM 3834 CB PRO234 −5.114 3.242 39.623 1.00 0.00 −0.106 12.77 4.00 ATOM 3835 HB1 PRO234 −5.229 3.376 40.698 1.00 0.00 0.053 0.00 0.00 ATOM 3836 HB2 PRO 234−4.379 3.966 39.271 1.00 0.00 0.053 0.00 0.00 ATOM 3837 CG PRO 234−4.706 1.801 39.270 1.00 0.00 −0.106 12.77 4.00 ATOM 3838 HG1 PRO 234−5.129 1.197 40.072 1.00 0.00 0.053 0.00 0.00 ATOM 3839 HG2 PRO 234−3.616 1.825 39.258 1.00 0.00 0.053 0.00 0.00 ATOM 3840 N LEU 235 −6.4605.079 37.122 1.00 0.00 −0.650 9.00 −17.40 ATOM 3841 HN LEU 235 −6.1274.333 36.494 1.00 0.00 0.440 0.00 0.00 ATOM 3842 CA LEU 235 −6.676 6.40036.617 1.00 0.00 0.158 9.40 4.00 ATOM 3843 HA LEU 235 −6.074 7.07637.224 1.00 0.00 0.053 0.00 0.00 ATOM 3844 C LEU 235 −8.122 6.683 36.7491.00 0.00 0.396 9.82 4.00 ATOM 3845 O LEU 235 −8.504 7.812 37.049 1.000.00 −0.396 8.17 −17.40 ATOM 3846 CB LEU 235 −6.300 6.593 35.138 1.000.00 −0.106 12.77 4.00 ATOM 3847 HB1 LEU 235 −6.657 7.534 34.721 1.000.00 0.053 0.00 0.00 ATOM 3848 HB2 LEU 235 −6.701 5.817 34.486 1.00 0.000.053 0.00 0.00 ATOM 3849 CG LEU 235 −4.783 6.588 34.891 1.00 0.00−0.053 9.40 4.00 ATOM 3850 HG LEU 235 −4.356 5.600 35.066 1.00 0.000.053 0.00 0.00 ATOM 3851 CD1 LEU 235 −4.451 6.987 33.444 1.00 0.00−0.159 16.15 4.00 ATOM 3852 HD1 LEU 235 −3.370 6.973 33.301 1.00 0.000.053 0.00 0.00 ATOM 3853 HD1 LEU 235 −4.916 6.281 32.756 1.00 0.000.053 0.00 0.00 ATOM 3854 HD1 LEU 235 −4.830 7.989 33.246 1.00 0.000.053 0.00 0.00 ATOM 3855 CD2 LEU 235 −4.057 7.454 35.934 1.00 0.00−0.159 16.15 4.00 ATOM 3856 HD2 LEU 235 −2.984 7.435 35.739 1.00 0.000.053 0.00 0.00 ATOM 3657 HD2 LEU 235 −4.419 8.480 35.870 1.00 0.000.053 0.00 0.00 ATOM 3858 HD2 LEU 235 −4.251 7.061 36.932 1.00 0.000.053 0.00 0.00 ATOM 3859 N PHE 236 −8.948 5.646 36.506 1.00 0.00 −0.6509.00 −17.40 ATOM 3860 HN PHE 236 −8.540 4.746 36.212 1.00 0.00 0.4400.00 0.00 ATOM 3861 CA PHE 236 −10.369 5.745 36.640 1.00 0.00 0.158 9.404.00 ATOM 3862 HA PHE 236 −10.668 6.606 36.042 1.00 0.00 0.053 0.00 0.00ATOM 3863 C PHE 236 −10.632 5.934 38.092 1.00 0.00 0.396 9.82 4.00 ATOM3864 O PHE 236 −10.900 4.976 38.814 1.00 0.00 −0.396 8.17 −17.40 ATOM3865 CB PHE 236 −11.094 4.464 36.187 1.00 0.00 −0.106 12.77 4.00 ATOM3866 HB1 PHE 236 −10.675 3.613 36.725 1.00 0.00 0.053 0.00 0.00 ATOM3867 HB2 PHE 236 −10.947 4.337 35.114 1.00 0.00 0.053 0.00 0.00 ATOM3868 CG PHE 236 −12.546 4.599 36.493 1.00 0.00 0.000 7.26 0.60 ATOM 3869CD1 PHE 236 −13.358 5.383 35.709 1.00 0.00 −0.127 10.80 0.60 ATOM 3870HD1 PHE 236 −12.937 5.916 34.856 1.00 0.00 0.127 0.00 0.00 ATOM 3871 CD2PHE 236 −13.099 3.924 37.559 1.00 0.00 −0.127 10.80 0.60 ATOM 3872 HD2PHE 236 −12.465 3.292 38.181 1.00 0.00 0.127 0.00 0.00 ATOM 3873 CE1 PHE236 −14.697 5.497 35.995 1.00 0.00 −0.127 10.80 0.60 ATOM 3874 HE1 PHE236 −15.333 6.121 35.368 1.00 0.00 0.127 0.00 0.00 ATOM 3875 CE2 PHE 236−14.438 4.035 37.849 1.00 0.00 −0.127 10.80 0.60 ATOM 3876 HE2 PHE 236−14.861 3.495 38.696 1.00 0.00 0.127 0.00 0.00 ATOM 3877 CZ PHE 236−15.239 4.829 37.066 1.00 0.00 −0.127 10.80 0.60 ATOM 3878 HZ PHE 236−16.300 4.928 37.293 1.00 0.00 0.127 0.00 0.00 ATOM 3879 N SER 237−10.551 7.201 38.535 1.00 0.00 −0.650 9.00 −17.40 ATOM 3880 HN SER 237−10.352 7.933 37.838 1.00 0.00 0.440 0.00 0.00 ATOM 3881 CA SER 237−10.718 7.614 39.892 1.00 0.00 0.158 9.40 4.00 ATOM 3882 HA SER 237−11.779 7.496 40.108 1.00 0.00 0.053 0.00 0.00 ATOM 3883 C SER 237−10.270 9.034 39.941 1.00 0.00 0.396 9.82 4.00 ATOM 3884 O SER 237−11.039 9.961 39.695 1.00 0.00 −0.396 8.17 −17.40 ATOM 3885 CB SER 237−9.831 6.875 40.917 1.00 0.00 0.007 12.77 4.00 ATOM 3886 HB1 SER 237−9.740 7.435 41.847 1.00 0.00 0.053 0.00 0.00 ATOM 3887 HB2 SER 237−8.822 6.717 40.535 1.00 0.00 0.053 0.00 0.00 ATOM 3888 OG SER 237−10.361 5.599 41.244 1.00 0.00 −0.537 11.04 −17.40 ATOM 3889 HG SER 237−11.361 5.689 41.469 1.00 0.00 0.424 0.00 0.00 ATOM 3890 N GLY 238−8.982 9.228 40.269 1.00 0.00 −0.650 9.00 −17.40 ATOM 3891 HN GLY 238−8.380 8.407 40.433 1.00 0.00 0.440 0.00 0.00 ATOM 3892 CA GLY 238−8.418 10.535 40.398 1.00 0.00 0.105 9.40 4.00 ATOM 3893 HA1 GLY 238−9.231 11.225 40.174 1.00 0.00 0.053 0.00 0.00 ATOM 3894 HA2 GLY 238−7.608 10.574 39.668 1.00 0.00 0.053 0.00 0.00 ATOM 3895 C GLY 238−7.943 10.624 41.807 1.00 0.00 0.396 9.82 4.00 ATOM 3896 O GLY 238−6.810 11.017 42.077 1.00 0.00 −0.396 8.17 −17.40 ATOM 3897 N SER 239−8.829 10.254 42.748 1.00 0.00 −0.650 9.00 −17.40 ATOM 3898 HN SER 239−9.774 9.964 42.459 1.00 0.00 0.440 0.00 0.00 ATOM 3899 CA SER 239−8.495 10.252 44.139 1.00 0.00 0.158 9.40 4.00 ATOM 3900 HA SER 239−8.063 11.224 44.375 1.00 0.00 0.053 0.00 0.00 ATOM 3901 C SER 239−7.509 9.151 44.365 1.00 0.00 0.396 9.82 4.00 ATOM 3902 O SER 239 −6.5839.281 45.164 1.00 0.00 −0.396 8.17 −17.40 ATOM 3903 CB SER 239 −9.7069.980 45.044 1.00 0.00 0.007 12.77 4.00 ATOM 3904 HB1 SER 239 −10.1389.007 44.809 1.00 0.00 0.053 0.00 0.00 ATOM 3905 HB2 SER 239 −10.46510.747 44.895 1.00 0.00 0.053 0.00 0.00 ATOM 3906 OG SER 239 −9.3099.988 46.408 1.00 0.00 −0.537 11.04 −17.40 ATOM 3907 HG SER 239 −9.20710.960 46.730 1.00 0.00 0.424 0.00 0.00 ATOM 3908 N ALA 240 −7.690 8.03443.637 1.00 0.00 −0.650 9.00 −17.40 ATOM 3909 HN ALA 240 −8.445 8.02242.937 1.00 0.00 0.440 0.00 0.00 ATOM 3910 CA ALA 240 −6.882 6.86043.788 1.00 0.00 0.158 9.40 4.00 ATOM 3911 HA ALA 240 −6.914 6.51444.821 1.00 0.00 0.053 0.00 0.00 ATOM 3912 C ALA 240 −5.463 7.164 43.4231.00 0.00 0.396 9.82 4.00 ATOM 3913 O ALA 240 −4.543 6.628 44.043 1.000.00 −0.396 8.17 −17.40 ATOM 3914 CB ALA 240 −7.347 5.699 42.892 1.000.00 −0.159 16.15 4.00 ATOM 3915 HB1 ALA 240 −6.698 4.836 43.048 1.000.00 0.053 0.00 0.00 ATOM 3916 HB2 ALA 240 −8.373 5.432 43.145 1.00 0.000.053 0.00 0.00 ATOM 3917 HB3 ALA 240 −7.299 6.004 41.846 1.00 0.000.053 0.00 0.00 ATOM 3918 N TYR 241 −5.271 8.029 42.405 1.00 0.00 −0.6509.00 −17.40 ATOM 3919 HN TYR 241 −6.111 8.460 41.993 1.00 0.00 0.4400.00 0.00 ATOM 3920 CA TYR 241 −3.999 8.406 41.839 1.00 0.00 0.158 9.404.00 ATOM 3921 HA TYR 241 −3.656 7.691 41.090 1.00 0.00 0.053 0.00 0.00ATOM 3922 C TYR 241 −2.920 8.493 42.883 1.00 0.00 0.396 9.82 4.00 ATOM3923 O TYR 241 −3.178 8.769 44.051 1.00 0.00 −0.396 8.17 −17.40 ATOM3924 CB TYR 241 −4.071 9.747 41.082 1.00 0.00 −0.106 12.77 4.00 ATOM3925 HB1 TYR 241 −4.381 10.530 41.773 1.00 0.00 0.053 0.00 0.00 ATOM3926 HB2 TYR 241 −4.795 9.660 40.271 1.00 0.00 0.053 0.00 0.00 ATOM 3927CG TYR 241 −2.725 10.066 40.526 1.00 0.00 0.000 7.26 0.60 ATOM 3928 CD1TYR 241 −1.820 10.793 41.264 1.00 0.00 −0.127 10.80 0.60 ATOM 3929 HD1TYR 241 −2.090 11.138 42.261 1.00 0.00 0.127 0.00 0.00 ATOM 3930 CD2 TYR241 −2.368 9.638 39.267 1.00 0.00 −0.127 10.80 0.60 ATOM 3931 HD2 TYR241 −3.076 9.062 38.672 1.00 0.00 0.127 0.00 0.00 ATOM 3932 CE1 TYR 241−0.574 11.089 40.753 1.00 0.00 −0.127 10.80 0.60 ATOM 3933 HE1 TYR 2410.136 11.666 41.344 1.00 0.00 0.127 0.00 0.00 ATOM 3934 CE2 TYR 241−1.130 9.929 38.754 1.00 0.00 −0.127 10.80 0.60 ATOM 3935 HE2 TYR 241−0.859 9.583 37.756 1.00 0.00 0.127 0.00 0.00 ATOM 3936 CZ TYR 241−0.231 10.654 39.495 1.00 0.00 0.026 7.26 0.60 ATOM 3937 OH TYR 2411.044 10.957 38.970 1.00 0.00 −0.451 10.94 −17.40 ATOM 3938 HH TYR 2411.562 11.540 39.642 1.00 0.00 0.424 0.00 0.00 ATOM 3939 N PHE 242 −1.6678.233 42.445 1.00 0.00 −0.650 9.00 −17.40 ATOM 3940 HN PHE 242 −1.5558.012 41.445 1.00 0.00 0.440 0.00 0.00 ATOM 3941 CA PHE 242 −0.475 8.23743.253 1.00 0.00 0.158 9.40 4.00 ATOM 3942 HA PHE 242 −0.629 7.51544.055 1.00 0.00 0.053 0.00 0.00 ATOM 3943 C PHE 242 −0.307 9.624 43.7801.00 0.00 0.396 9.82 4.00 ATOM 3944 O PHE 242 0.436 10.434 43.228 1.000.00 −0.396 8.17 −17.40 ATOM 3945 CB PHE 242 0.768 7.893 42.406 1.000.00 −0.106 12.77 4.00 ATOM 3946 HB1 PHE 242 0.922 8.625 41.613 1.000.00 0.053 0.00 0.00 ATOM 3947 HB2 PHE 242 0.668 6.915 41.934 1.00 0.000.053 0.00 0.00 ATOM 3948 CG PHE 242 2.002 7.866 43.241 1.00 0.00 0.0007.26 0.60 ATOM 3949 CD1 PHE 242 2.403 6.700 43.853 1.00 0.00 −0.12710.80 0.60 ATOM 3950 HD1 PHE 242 1.808 5.794 43.729 1.00 0.00 0.127 0.000.00 ATOM 3951 CD2 PHE 242 2.769 8.997 43.402 1.00 0.00 −0.127 10.800.60 ATOM 3952 HD2 PHE 242 2.467 9.926 42.918 1.00 0.00 0.127 0.00 0.00ATOM 3953 CE1 PHE 242 3.545 6.664 44.619 1.00 0.00 −0.127 10.80 0.60ATOM 3954 HE1 PHE 242 3.849 5.734 45.100 1.00 0.00 0.127 0.00 0.00 ATOM3955 CE2 PHE 242 3.912 8.968 44.167 1.00 0.00 −0.127 10.80 0.60 ATOM3956 HE2 PHE 242 4.509 9.871 44.289 1.00 0.00 0.127 0.00 0.00 ATOM 3957CZ PHE 242 4.301 7.800 44.777 1.00 0.00 −0.127 10.80 0.60 ATOM 3958 HZPHE 242 5.206 7.774 45.384 1.00 0.00 0.127 0.00 0.00 ATOM 3959 N VAL 243−0.980 9.918 44.904 1.00 0.00 −0.650 9.00 −17.40 ATOM 3960 HN VAL 243−1.500 9.174 45.391 1.00 0.00 0.440 0.00 0.00 ATOM 3961 CA VAL 243−0.987 11.244 45.435 1.00 0.00 0.158 9.40 4.00 ATOM 3962 HA VAL 243−1.414 11.938 44.712 1.00 0.00 0.053 0.00 0.00 ATOM 3963 C VAL 243 0.39711.680 45.751 1.00 0.00 0.396 9.82 4.00 ATOM 3964 O VAL 243 1.341 10.89145.789 1.00 0.00 −0.396 8.17 −17.40 ATOM 3965 CB VAL 243 −1.799 11.38246.689 1.00 0.00 −0.053 9.40 4.00 ATOM 3966 HB VAL 243 −1.706 12.40547.051 1.00 0.00 0.053 0.00 0.00 ATOM 3967 CG1 VAL 243 −3.267 11.06146.360 1.00 0.00 −0.159 16.15 4.00 ATOM 3968 HG1 VAL 243 −3.871 11.15647.262 1.00 0.00 0.053 0.00 0.00 ATOM 3969 HG1 VAL 243 −3.630 11.75645.603 1.00 0.00 0.053 0.00 0.00 ATOM 3970 HG1 VAL 243 −3.340 10.04145.980 1.00 0.00 0.053 0.00 0.00 ATOM 3971 CG2 VAL 243 −1.187 10.47847.772 1.00 0.00 −0.159 16.15 4.00 ATOM 3972 HG2 VAL 243 −1.766 10.56748.690 1.00 0.00 0.053 0.00 0.00 ATOM 3973 HG2 VAL 243 −1.202 9.44247.432 1.00 0.00 0.053 0.00 0.00 ATOM 3974 HG2 VAL 243 −0.157 10.78247.961 1.00 0.00 0.053 0.00 0.00 ATOM 3975 N VAL 244 0.527 12.999 45.9781.00 0.00 −0.650 9.00 −17.40 ATOM 3976 HN VAL 244 −0.296 13.610 45.8861.00 0.00 0.440 0.00 0.00 ATOM 3977 CA VAL 244 1.782 13.566 46.342 1.000.00 0.158 9.40 4.00 ATOM 3978 HA VAL 244 2.444 13.316 45.513 1.00 0.000.053 0.00 0.00 ATOM 3979 C VAL 244 2.135 12.898 47.618 1.00 0.00 0.3969.82 4.00 ATOM 3980 O VAL 244 3.308 12.725 47.936 1.00 0.00 −0.396 8.17−17.40 ATOM 3981 CB VAL 244 1.702 15.041 46.604 1.00 0.00 −0.053 9.404.00 ATOM 3982 HB VAL 244 2.679 15.387 46.939 1.00 0.00 0.053 0.00 0.00ATOM 3983 CG1 VAL 244 1.302 15.750 45.298 1.00 0.00 −0.159 16.15 4.00ATOM 3984 HG1 VAL 244 1.239 16.824 45.471 1.00 0.00 0.053 0.00 0.00 ATOM3985 HG1 VAL 244 2.050 15.549 44.531 1.00 0.00 0.053 0.00 0.00 ATOM 3986HG1 VAL 244 0.332 15.379 44.964 1.00 0.00 0.053 0.00 0.00 ATOM 3987 CG2VAL 244 0.725 15.278 47.768 1.00 0.00 −0.159 16.15 4.00 ATOM 3988 HG2VAL 244 0.654 16.346 47.972 1.00 0.00 0.053 0.00 0.00 ATOM 3989 HG2 VAL244 −0.259 14.894 47.500 1.00 0.00 0.053 0.00 0.00 ATOM 3990 HG2 VAL 2441.086 14.761 48.657 1.00 0.00 0.053 0.00 0.00 ATOM 3991 N SER 245 1.10412.483 48.376 1.00 0.00 −0.650 9.00 −17.40 ATOM 3992 HN SER 245 0.13712.636 48.053 1.00 0.00 0.440 0.00 0.00 ATOM 3993 CA SER 245 1.34111.831 49.626 1.00 0.00 0.158 9.40 4.00 ATOM 3994 HA SER 245 1.88112.538 50.254 1.00 0.00 0.053 0.00 0.00 ATOM 3995 C SER 245 2.150 10.61649.334 1.00 0.00 0.396 9.82 4.00 ATOM 3996 O SER 245 3.122 10.327 50.0291.00 0.00 −0.396 8.17 −17.40 ATOM 3997 CB SER 245 0.045 11.374 50.3171.00 0.00 0.007 12.77 4.00 ATOM 3998 HB1 SER 245 −0.492 10.673 49.6781.00 0.00 0.053 0.00 0.00 ATOM 3999 HB2 SER 245 −0.596 12.232 50.5151.00 0.00 0.053 0.00 0.00 ATOM 4000 OG SER 245 0.348 10.734 51.547 1.000.00 −0.537 11.04 −17.40 ATOM 4001 HG SER 245 −0.016 11.298 52.327 1.000.00 0.424 0.00 0.00 ATOM 4002 N ARG 246G 1.780 9.877 48.271 1.00 0.00−0.650 9.00 −17.40 ATOM 4003 HN ARG 246G 0.962 10.157 47.710 1.00 0.000.440 0.00 0.00 ATOM 4004 CA ARG 246G 2.519 8.702 47.917 1.00 0.00 0.1589.40 4.00 ATOM 4005 HA ARG 246G 2.527 8.051 48.791 1.00 0.00 0.053 0.000.00 ATOM 4006 C ARG 246G 3.894 9.143 47.545 1.00 0.00 0.396 9.82 4.00ATOM 4007 O ARG 246G 4.880 8.473 47.848 1.00 0.00 −0.396 8.17 −17.40ATOM 4008 CB ARG 246G 1.926 7.944 46.722 1.00 0.00 −0.106 12.77 4.00ATOM 4009 HB1 ARG 246G 2.579 7.164 46.329 1.00 0.00 0.053 0.00 0.00 ATOM4010 HB2 ARG 246G 1.703 8.580 45.866 1.00 0.00 0.053 0.00 0.00 ATOM 4011CG ARG 246G 0.610 7.233 47.037 1.00 0.00 −0.106 12.77 4.00 ATOM 4012 HG1ARG 246G −0.234 7.914 47.137 1.00 0.00 0.053 0.00 0.00 ATOM 4013 HG2 ARG246G 0.638 6.667 47.968 1.00 0.00 0.053 0.00 0.00 ATOM 4014 CD ARG 246G0.195 6.227 45.963 1.00 0.00 0.374 12.77 4.00 ATOM 4015 HD1 ARG 246G0.180 6.759 45.012 1.00 0.00 0.053 0.00 0.00 ATOM 4016 HD2 ARG 246G−0.794 5.857 46.233 1.00 0.00 0.053 0.00 0.00 ATOM 4017 NE ARG 246G1.210 5.136 45.967 1.00 0.00 −0.819 9.00 −24.67 ATOM 4018 HE ARG 246G2.000 5.165 45.307 1.00 0.00 0.407 0.00 0.00 ATOM 4019 CZ ARG 246G 1.0924.098 46.846 1.00 0.00 0.796 6.95 4.00 ATOM 4020 NH1 ARG 246G 0.0404.057 47.716 1.00 0.00 −0.746 9.00 −24.67 ATOM 4021 HH1 ARG 246G −0.0493.274 48.379 1.00 0.00 0.407 0.00 0.00 ATOM 4022 HH1 ARG 246G −0.6634.809 47.708 1.00 0.00 0.407 0.00 0.00 ATOM 4023 NH2 ARG 246G 2.0263.102 46.857 1.00 0.00 −0.746 9.00 −24.67 ATOM 4024 HH2 ARG 246G 1.9362.319 47.520 1.00 0.00 0.407 0.00 0.00 ATOM 4025 HH2 ARG 246G 2.8203.133 46.201 1.00 0.00 0.407 0.00 0.00 ATOM 4026 N GLU 247 3.987 10.30946.884 1.00 0.00 −0.650 9.00 −17.40 ATOM 4027 HN GLU 247 3.128 10.83446.664 1.00 0.00 0.440 0.00 0.00 ATOM 4028 CA GLU 247 5.253 10.83746.478 1.00 0.00 0.158 9.40 4.00 ATOM 4029 HA GLU 247 5.693 10.12245.783 1.00 0.00 0.053 0.00 0.00 ATOM 4030 C GLU 247 6.083 10.990 47.7081.00 0.00 0.396 9.82 4.00 ATOM 4031 O GLU 247 7.250 10.601 47.736 1.000.00 −0.396 8.17 −17.40 ATOM 4032 CB GLU 247 5.093 12.227 45.832 1.000.00 −0.106 12.77 4.00 ATOM 4033 HB1 GLU 247 4.420 12.815 46.456 1.000.00 0.053 0.00 0.00 ATOM 4034 HB2 GLU 247 4.675 12.090 44.834 1.00 0.000.053 0.00 0.00 ATOM 4035 CG GLU 247 6.388 13.024 45.679 1.00 0.00−0.106 12.77 4.00 ATOM 4036 HG1 GLU 247 6.263 13.701 44.834 1.00 0.000.053 0.00 0.00 ATOM 4037 HG2 GLU 247 7.195 12.314 45.498 1.00 0.000.053 0.00 0.00 ATOM 4038 CD GLU 247 6.614 13.796 46.973 1.00 0.00 0.3999.82 4.00 ATOM 4039 OE1 GLU 247 5.926 14.833 47.169 1.00 0.00 −0.3968.17 −18.95 ATOM 4040 OE2 GLU 247 7.472 13.356 47.785 1.00 0.00 −0.4278.17 −18.95 ATOM 4042 N TYR 248 5.482 11.550 48.769 1.00 0.00 −0.6509.00 −17.40 ATOM 4043 HN TYR 248 4.494 11.833 48.690 1.00 0.00 0.4400.00 0.00 ATOM 4044 CA TYR 248 6.168 11.766 50.005 1.00 0.00 0.158 9.404.00 ATOM 4045 HA TYR 248 7.115 12.266 49.803 1.00 0.00 0.053 0.00 0.00ATOM 4046 C TYR 248 6.419 10.448 50.660 1.00 0.00 0.396 9.82 4.00 ATOM4047 O TYR 248 7.362 10.305 51.437 1.00 0.00 −0.396 8.17 −17.40 ATOM4048 CB TYR 248 5.386 12.653 50.989 1.00 0.00 −0.106 12.77 4.00 ATOM4049 HB1 TYR 248 5.929 12.629 51.933 1.00 0.00 0.053 0.00 0.00 ATOM 4050HB2 TYR 248 4.390 12.219 51.078 1.00 0.00 0.053 0.00 0.00 ATOM 4051 CGTYR 248 5.350 14.021 50.398 1.00 0.00 0.000 7.26 0.60 ATOM 4052 CD1 TYR248 6.469 14.819 50.437 1.00 0.00 −0.127 10.80 0.60 ATOM 4053 HD1 TYR248 7.381 14.445 50.902 1.00 0.00 0.127 0.00 0.00 ATOM 4054 CD2 TYR 2484.205 14.510 49.816 1.00 0.00 −0.127 10.80 0.60 ATOM 4055 HD2 TYR 2483.308 13.890 49.785 1.00 0.00 0.127 0.00 0.00 ATOM 4056 CE1 TYR 2486.450 16.083 49.895 1.00 0.00 −0.127 10.80 0.60 ATOM 4057 HE1 TYR 2487.344 16.704 49.929 1.00 0.00 0.127 0.00 0.00 ATOM 4058 CE2 TYR 2484.178 15.773 49.272 1.00 0.00 −0.127 10.80 0.60 ATOM 4059 HE2 TYR 2483.264 16.148 48.810 1.00 0.00 0.127 0.00 0.00 ATOM 4060 CZ TYR 248 5.30316.561 49.311 1.00 0.00 0.026 7.26 0.60 ATOM 4061 OH TYR 248 5.27917.858 48.753 1.00 0.00 −0.451 10.94 −17.40 ATOM 4062 HH TYR 248 6.16418.339 48.963 1.00 0.00 0.424 0.00 0.00 ATOM 4063 N VAL 249 5.562 9.45050.379 1.00 0.00 −0.650 9.00 −17.40 ATOM 4064 HN VAL 249 4.791 9.61549.716 1.00 0.00 0.440 0.00 0.00 ATOM 4065 CA VAL 249 5.704 8.159 50.9871.00 0.00 0.158 9.40 4.00 ATOM 4066 HA VAL 249 5.689 8.273 52.070 1.000.00 0.053 0.00 0.00 ATOM 4067 C VAL 249 7.002 7.559 50.556 1.00 0.000.396 9.82 4.00 ATOM 4068 O VAL 249 7.716 6.969 51.365 1.00 0.00 −0.3968.17 −17.40 ATOM 4069 CB VAL 249 4.620 7.201 50.587 1.00 0.00 −0.0539.40 4.00 ATOM 4070 HB VAL 249 4.598 7.139 49.498 1.00 0.00 0.053 0.000.00 ATOM 4071 CG1 VAL 249 4.937 5.826 51.198 1.00 0.00 −0.159 16.154.00 ATOM 4072 HG1 VAL 249 4.159 5.115 50.918 1.00 0.00 0.053 0.00 0.00ATOM 4073 HG1 VAL 249 5.899 5.475 50.825 1.00 0.00 0.053 0.00 0.00 ATOM4074 HG1 VAL 249 4.977 5.910 52.284 1.00 0.00 0.053 0.00 0.00 ATOM 4075CG2 VAL 249 3.264 7.776 51.031 1.00 0.00 −0.159 16.15 4.00 ATOM 4076 HG2VAL 249 2.466 7.089 50.746 1.00 0.00 0.053 0.00 0.00 ATOM 4077 HG2 VAL249 3.261 7.906 52.113 1.00 0.00 0.053 0.00 0.00 ATOM 4078 HG2 VAL 2493.102 8.739 50.548 1.00 0.00 0.053 0.00 0.00 ATOM 4079 N GLY 250 7.3537.712 49.266 1.00 0.00 −0.650 9.00 −17.40 ATOM 4080 HN GLY 250 6.7548.266 48.637 1.00 0.00 0.440 0.00 0.00 ATOM 4081 CA GLY 250 8.551 7.11148.758 1.00 0.00 0.105 9.40 4.00 ATOM 4082 HA1 GLY 250 8.646 7.33847.696 1.00 0.00 0.053 0.00 0.00 ATOM 4083 HA2 GLY 250 8.500 6.03148.897 1.00 0.00 0.053 0.00 0.00 ATOM 4084 C GLY 250 9.732 7.658 49.4971.00 0.00 0.396 9.82 4.00 ATOM 4085 O GLY 250 9.742 8.804 49.942 1.000.00 −0.396 8.17 −17.40 ATOM 4086 N TYR 251 10.779 6.821 49.629 1.000.00 −0.650 9.00 −17.40 ATOM 4087 HN TYR 251 10.715 5.877 49.220 1.000.00 0.440 0.00 0.00 ATOM 4088 CA TYR 251 11.979 7.197 50.319 1.00 0.000.158 9.40 4.00 ATOM 4089 HA TYR 251 11.718 7.657 51.272 1.00 0.00 0.0530.00 0.00 ATOM 4090 C TYR 251 12.745 8.171 49.485 1.00 0.00 0.396 9.824.00 ATOM 4091 O TYR 251 12.521 8.297 48.282 1.00 0.00 −0.396 8.17−17.40 ATOM 4092 CB TYR 251 12.883 5.995 50.623 1.00 0.00 −0.106 12.774.00 ATOM 4093 HB1 TYR 251 12.494 5.418 51.462 1.00 0.00 0.053 0.00 0.00ATOM 4094 HB2 TYR 251 13.891 6.321 50.876 1.00 0.00 0.053 0.00 0.00 ATOM4095 CG TYR 251 12.865 5.207 49.366 1.00 0.00 0.000 7.26 0.60 ATOM 4096CD1 TYR 251 13.757 5.451 48.349 1.00 0.00 −0.127 10.80 0.60 ATOM 4097HD1 TYR 251 14.508 6.232 48.459 1.00 0.00 0.127 0.00 0.00 ATOM 4098 CD2TYR 251 11.910 4.231 49.209 1.00 0.00 −0.127 10.80 0.60 ATOM 4099 HD2TYR 251 11.191 4.046 50.007 1.00 0.00 0.127 0.00 0.00 ATOM 4100 CE1 TYR251 13.702 4.710 47.193 1.00 0.00 −0.127 10.80 0.60 ATOM 4101 HE1 TYR251 14.413 4.899 46.389 1.00 0.00 0.127 0.00 0.00 ATOM 4102 CE2 TYR 25111.851 3.488 48.059 1.00 0.00 −0.127 10.80 0.60 ATOM 4103 HE2 TYR 25111.095 2.710 47.946 1.00 0.00 0.127 0.00 0.00 ATOM 4104 CZ TYR 25112.749 3.729 47.051 1.00 0.00 0.026 7.26 0.60 ATOM 4105 OH TYR 25112.683 2.965 45.872 1.00 0.00 −0.451 10.94 −17.40 ATOM 4106 HH TYR 25112.139 3.475 45.161 1.00 0.00 0.424 0.00 0.00 ATOM 4107 N VAL 252 13.6778.899 50.134 1.00 0.00 −0.650 9.00 −17.40 ATOM 4108 HN VAL 252 13.8308.735 51.139 1.00 0.00 0.440 0.00 0.00 ATOM 4109 CA VAL 252 14.460 9.89549.460 1.00 0.00 0.158 9.40 4.00 ATOM 4110 HA VAL 252 13.939 10.16348.540 1.00 0.00 0.053 0.00 0.00 ATOM 4111 C VAL 252 15.795 9.304 49.1661.00 0.00 0.396 9.82 4.00 ATOM 4112 O VAL 252 16.356 8.580 49.981 1.000.00 −0.396 8.17 −17.40 ATOM 4113 CB VAL 252 14.699 11.125 50.289 1.000.00 −0.053 9.40 4.00 ATOM 4114 HB VAL 252 15.226 10.832 51.196 1.000.00 0.053 0.00 0.00 ATOM 4115 CG1 VAL 252 15.548 12.109 49.468 1.000.00 −0.159 16.15 4.00 ATOM 4116 HG1 VAL 252 15.731 13.008 50.055 1.000.00 0.053 0.00 0.00 ATOM 4117 HG1 VAL 252 16.499 11.642 49.211 1.000.00 0.053 0.00 0.00 ATOM 4118 HG1 VAL 252 15.016 12.374 48.554 1.000.00 0.053 0.00 0.00 ATOM 4119 CG2 VAL 252 13.341 11.691 50.741 1.000.00 −0.159 16.15 4.00 ATOM 4120 HG2 VAL 252 13.501 12.584 51.344 1.000.00 0.053 0.00 0.00 ATOM 4121 HG2 VAL 252 12.743 11.946 49.865 1.000.00 0.053 0.00 0.00 ATOM 4122 HG2 VAL 252 12.814 10.943 51.333 1.000.00 0.053 0.00 0.00 ATOM 4123 N LEU 253 16.335 9.587 47.966 1.00 0.00−0.650 9.00 −17.40 ATOM 4124 HN LEU 253 15.851 10.207 47.301 1.00 0.000.440 0.00 0.00 ATOM 4125 CA LEU 253 17.597 9.003 47.639 1.00 0.00 0.1589.40 4.00 ATOM 4126 HA LEU 253 18.134 8.787 48.562 1.00 0.00 0.053 0.000.00 ATOM 4127 C LEU 253 18.376 9.973 46.803 1.00 0.00 0.396 9.82 4.00ATOM 4128 O LEU 253 17.814 10.771 46.056 1.00 0.00 −0.396 8.17 −17.40ATOM 4129 CB LEU 253 17.408 7.625 46.967 1.00 0.00 −0.106 12.77 4.00ATOM 4130 HB1 LEU 253 16.837 7.777 46.050 1.00 0.00 0.053 0.00 0.00 ATOM4131 HB2 LEU 253 16.866 6.986 47.664 1.00 0.00 0.053 0.00 0.00 ATOM 4132CG LEU 253 18.688 6.874 46.576 1.00 0.00 −0.053 9.40 4.00 ATOM 4133 HGLEU 253 19.414 6.873 47.388 1.00 0.00 0.053 0.00 0.00 ATOM 4134 CD1 LEU253 18.395 5.412 46.223 1.00 0.00 −0.159 16.15 4.00 ATOM 4135 HD1 LEU253 19.323 4.910 45.951 1.00 0.00 0.053 0.00 0.00 ATOM 4136 HD1 LEU 25317.951 4.911 47.083 1.00 0.00 0.053 0.00 0.00 ATOM 4137 HD1 LEU 25317.701 5.372 45.382 1.00 0.00 0.053 0.00 0.00 ATOM 4138 CD2 LEU 25319.372 7.570 45.401 1.00 0.00 −0.159 16.15 4.00 ATOM 4139 HD2 LEU 25320.278 7.026 45.134 1.00 0.00 0.053 0.00 0.00 ATOM 4140 HD2 LEU 25318.695 7.589 44.546 1.00 0.00 0.053 0.00 0.00 ATOM 4141 HD2 LEU 25319.630 8.590 45.683 1.00 0.00 0.053 0.00 0.00 ATOM 4142 N GLN 254 19.7179.918 46.934 1.00 0.00 −0.650 9.00 −17.40 ATOM 4143 HN GLN 254 20.1079.178 47.535 1.00 0.00 0.440 0.00 0.00 ATOM 4144 CA GLN 254 20.64210.816 46.296 1.00 0.00 0.158 9.40 4.00 ATOM 4145 HA GLN 254 20.54511.817 46.714 1.00 0.00 0.053 0.00 0.00 ATOM 4146 C GLN 254 20.37010.883 44.828 1.00 0.00 0.396 9.82 4.00 ATOM 4147 O GLN 254 20.148 9.87444.164 1.00 0.00 −0.396 8.17 −17.40 ATOM 4148 CB GLN 254 22.103 10.35746.444 1.00 0.00 −0.106 12.77 4.00 ATOM 4149 HB1 GLN 254 22.740 11.06845.918 1.00 0.00 0.053 0.00 0.00 ATOM 4150 HB2 GLN 254 22.195 9.36346.006 1.00 0.00 0.053 0.00 0.00 ATOM 4151 CG GLN 254 22.594 10.27447.890 1.00 0.00 −0.106 12.77 4.00 ATOM 4152 HG1 GLN 254 23.411 9.55447.930 1.00 0.00 0.053 0.00 0.00 ATOM 4153 HG2 GLN 254 21.761 9.94848.513 1.00 0.00 0.053 0.00 0.00 ATOM 4154 CD GLN 254 23.071 11.65448.308 1.00 0.00 0.396 9.82 4.00 ATOM 4155 OE1 GLN 254 23.564 11.83749.419 1.00 0.00 −0.396 8.17 −17.40 ATOM 4156 NE2 GLN 254 22.933 12.64947.392 1.00 0.00 −0.879 13.25 −17.40 ATOM 4157 HE2 GLN 254 22.513 12.44846.472 1.00 0.00 0.440 0.00 0.00 ATOM 4158 HE2 GLN 254 23.247 13.60347.617 1.00 0.00 0.440 0.00 0.00 ATOM 4159 N ASN 255 20.396 12.10544.270 1.00 0.00 −0.650 9.00 −17.40 ATOM 4160 HN ASN 255 20.570 12.93444.855 1.00 0.00 0.440 0.00 0.00 ATOM 4161 CA ASN 255 20.181 12.25642.863 1.00 0.00 0.158 9.40 4.00 ATOM 4162 HA ASN 255 19.221 11.79342.631 1.00 0.00 0.053 0.00 0.00 ATOM 4163 C ASN 255 21.307 11.56542.166 1.00 0.00 0.396 9.82 4.00 ATOM 4164 O ASN 255 21.112 10.89441.154 1.00 0.00 −0.396 8.17 −17.40 ATOM 4165 CB ASN 255 20.170 13.72842.413 1.00 0.00 −0.106 12.77 4.00 ATOM 4166 HB1 ASN 255 19.392 14.25442.966 1.00 0.00 0.053 0.00 0.00 ATOM 4167 HB2 ASN 255 19.963 13.76241.343 1.00 0.00 0.053 0.00 0.00 ATOM 4168 CG ASN 255 21.534 14.33542.709 1.00 0.00 0.396 9.82 4.00 ATOM 4169 OD1 ASN 255 22.072 14.17643.804 1.00 0.00 −0.396 8.17 −17.40 ATOM 4170 ND2 ASN 255 22.115 15.04541.705 1.00 0.00 −0.879 13.25 −17.40 ATOM 4171 HD2 ASN 255 21.629 15.15340.803 1.00 0.00 0.440 0.00 0.00 ATOM 4172 HD2 ASN 255 23.040 15.47441.846 1.00 0.00 0.440 0.00 0.00 ATOM 4173 N GLU 256 22.522 11.68642.731 1.00 0.00 −0.650 9.00 −17.40 ATOM 4174 HN GLU 256 22.614 12.19643.620 1.00 0.00 0.440 0.00 0.00 ATOM 4175 CA GLU 256 23.689 11.12242.125 1.00 0.00 0.158 9.40 4.00 ATOM 4176 HA GLU 256 23.808 11.55941.133 1.00 0.00 0.053 0.00 0.00 ATOM 4177 C GLU 256 23.502 9.647 42.0251.00 0.00 0.396 9.82 4.00 ATOM 4178 O GLU 256 23.866 9.040 41.018 1.000.00 −0.396 8.17 −17.40 ATOM 4179 CB GLU 256 24.969 11.373 42.938 1.000.00 −0.106 12.77 4.00 ATOM 4180 HB1 GLU 256 24.924 10.952 43.942 1.000.00 0.053 0.00 0.00 ATOM 4181 HB2 GLU 256 25.188 12.432 43.070 1.000.00 0.053 0.00 0.00 ATOM 4182 CG GLU 256 26.216 10.769 42.290 1.00 0.00−0.106 12.77 4.00 ATOM 4183 HG1 GLU 256 25.997 9.726 42.058 1.00 0.000.053 0.00 0.00 ATOM 4184 HG2 GLU 256 27.033 10.850 43.006 1.00 0.000.053 0.00 0.00 ATOM 4185 CD GLU 256 26.511 11.563 41.026 1.00 0.000.399 9.82 4.00 ATOM 4186 OE1 GLU 256 25.879 12.637 40.840 1.00 0.00−0.396 8.17 −18.95 ATOM 4187 OE2 GLU 256 27.371 11.103 40.227 1.00 0.00−0.427 8.17 −18.95 ATOM 4189 N LYS 257S 22.918 9.026 43.066 1.00 0.00−0.650 9.00 −17.40 ATOM 4190 HN LYS 257S 22.598 9.563 43.884 1.00 0.000.440 0.00 0.00 ATOM 4191 CA LYS 257S 22.748 7.606 43.016 1.00 0.000.158 9.40 4.00 ATOM 4192 HA LYS 257S 23.748 7.187 42.907 1.00 0.000.053 0.00 0.00 ATOM 4193 C LYS 257S 21.879 7.337 41.831 1.00 0.00 0.3969.82 4.00 ATOM 4194 O LYS 257S 22.182 6.451 41.026 1.00 0.00 −0.396 8.17−17.40 ATOM 4195 CB LYS 257S 22.021 7.042 44.245 1.00 0.00 −0.106 12.174.00 ATOM 4196 HB1 LYS 257S 22.003 5.955 44.162 1.00 0.00 0.053 0.000.00 ATOM 4197 HB2 LYS 257S 21.007 7.443 44.256 1.00 0.00 0.053 0.000.00 ATOM 4198 CG LYS 257S 22.675 7.395 45.583 1.00 0.00 −0.106 12.774.00 ATOM 4199 HG1 LYS 257S 22.067 6.972 46.382 1.00 0.00 0.053 0.000.00 ATOM 4200 HG2 LYS 257S 22.718 8.480 45.666 1.00 0.00 0.053 0.000.00 ATOM 4201 CD LYS 257S 24.096 6.861 45.749 1.00 0.00 −0.106 12.774.00 ATOM 4202 HD1 LYS 257S 24.786 7.237 44.994 1.00 0.00 0.053 0.000.00 ATOM 4203 HD2 LYS 257S 24.156 5.774 45.684 1.00 0.00 0.053 0.000.00 ATOM 4204 CE LYS 257S 24.723 7.226 47.096 1.00 0.00 0.099 12.774.00 ATOM 4205 HE1 LYS 257S 25.685 6.725 47.203 1.00 0.00 0.053 0.000.00 ATOM 4206 HE2 LYS 257S 24.065 6.913 47.907 1.00 0.00 0.053 0.000.00 ATOM 4207 NZ LYS 257S 24.927 8.690 47.175 1.00 0.00 −0.045 13.25−39.20 ATOM 4208 HZ1 LYS 257S 25.349 8.929 48.083 1.00 0.00 0.280 0.000.00 ATOM 4209 HZ2 LYS 257S 25.554 8.991 46.415 1.00 0.00 0.280 0.000.00 ATOM 4210 HZ3 LYS 257S 24.020 9.169 47.081 1.00 0.00 0.280 0.000.00 ATOM 4211 N ILE 258 20.804 8.144 41.688 1.00 0.00 −0.650 9.00−17.40 ATOM 4212 HN ILE 258 20.642 8.869 42.400 1.00 0.00 0.440 0.000.00 ATOM 4213 CA ILE 258 19.874 8.045 40.596 1.00 0.00 0.158 9.40 4.00ATOM 4214 HA ILE 258 18.941 8.558 40.831 1.00 0.00 0.053 0.00 0.00 ATOM4215 C ILE 258 19.553 6.618 40.298 1.00 0.00 0.396 9.82 4.00 ATOM 4216 OILE 258 18.837 5.976 41.059 1.00 0.00 −0.396 8.17 −17.40 ATOM 4217 CBILE 258 20.349 8.771 39.362 1.00 0.00 −0.053 9.40 4.00 ATOM 4218 HB ILE258 20.346 9.844 39.549 1.00 0.00 0.053 0.00 0.00 ATOM 4219 CG1 ILE 25819.310 8.638 38.236 1.00 0.00 −0.106 12.77 4.00 ATOM 4220 HG1 ILE 25819.112 7.578 38.073 1.00 0.00 0.053 0.00 0.00 ATOM 4221 HG1 ILE 25819.719 9.093 37.334 1.00 0.00 0.053 0.00 0.00 ATOM 4222 CG2 ILE 25821.773 8.314 39.017 1.00 0.00 −0.159 16.15 4.00 ATOM 4223 HG2 ILE 25822.117 8.838 38.125 1.00 0.00 0.053 0.00 0.00 ATOM 4224 HG2 ILE 25822.439 8.538 39.849 1.00 0.00 0.053 0.00 0.00 ATOM 4225 HG2 ILE 25821.775 7.240 38.830 1.00 0.00 0.053 0.00 0.00 ATOM 4226 CD1 ILE 25817.983 9.318 38.540 1.00 0.00 −0.159 16.15 4.00 ATOM 4227 HD1 ILE 25817.302 9.180 37.699 1.00 0.00 0.053 0.00 0.00 ATOM 4228 HD1 ILE 25817.545 8.878 39.436 1.00 0.00 0.053 0.00 0.00 ATOM 4229 HD1 ILE 25818.148 10.383 38.702 1.00 0.00 0.053 0.00 0.00 ATOM 4230 N GLN 25920.069 6.082 39.179 1.00 0.00 −0.650 9.00 −17.40 ATOM 4231 HN GLN 25920.684 6.647 38.577 1.00 0.00 0.440 0.00 0.00 ATOM 4232 CA GLN 25919.766 4.725 38.818 1.00 0.00 0.158 9.40 4.00 ATOM 4233 HA GLN 25918.696 4.654 38.617 1.00 0.00 0.053 0.00 0.00 ATOM 4234 C GLN 259 20.1473.839 39.961 1.00 0.00 0.396 9.82 4.00 ATOM 4235 O GLN 259 21.325 3.55040.161 1.00 0.00 −0.396 8.17 −17.40 ATOM 4236 CB GLN 259 20.523 4.23237.573 1.00 0.00 −0.106 12.77 4.00 ATOM 4237 HB1 GLN 259 20.355 3.17837.348 1.00 0.00 0.053 0.00 0.00 ATOM 4238 HB2 GLN 259 21.605 4.33537.650 1.00 0.00 0.053 0.00 0.00 ATOM 4239 CG GLN 259 20.145 4.97636.291 1.00 0.00 −0.106 12.77 4.00 ATOM 4240 HG1 GLN 259 19.057 5.04236.246 1.00 0.00 0.053 0.00 0.00 ATOM 4241 HG2 GLN 259 20.533 4.40935.444 1.00 0.00 0.053 0.00 0.00 ATOM 4242 CD GLN 259 20.770 6.36236.348 1.00 0.00 0.396 9.82 4.00 ATOM 4243 OE1 GLN 259 20.162 7.35135.942 1.00 0.00 −0.396 8.17 −17.40 ATOM 4244 NE2 GLN 259 22.029 6.43736.859 1.00 0.00 −0.879 13.25 −17.40 ATOM 4245 HE2 GLN 259 22.502 5.58337.188 1.00 0.00 0.440 0.00 0.00 ATOM 4246 HE2 GLN 259 22.508 7.34736.916 1.00 0.00 0.440 0.00 0.00 ATOM 4247 N LYS 260S 19.141 3.39040.744 1.00 0.00 −0.650 9.00 −17.40 ATOM 4248 HN LYS 260S 18.168 3.64240.517 1.00 0.00 0.440 0.00 0.00 ATOM 4249 CA LYS 260S 19.411 2.56641.888 1.00 0.00 0.158 9.40 4.00 ATOM 4250 HA LYS 260S 20.101 1.77541.596 1.00 0.00 0.053 0.00 0.00 ATOM 4251 C LYS 260S 18.123 1.97342.371 1.00 0.00 0.396 9.82 4.00 ATOM 4252 O LYS 260S 17.552 1.08441.742 1.00 0.00 −0.396 8.17 −17.40 ATOM 4253 CB LYS 260S 19.983 3.34943.086 1.00 0.00 −0.106 12.77 4.00 ATOM 4254 HB1 LYS 260S 19.995 2.68643.951 1.00 0.00 0.053 0.00 0.00 ATOM 4255 HB2 LYS 260S 19.339 4.20943.269 1.00 0.00 0.053 0.00 0.00 ATOM 4256 CG LYS 260S 21.407 3.87142.882 1.00 0.00 −0.106 12.77 4.00 ATOM 4257 HG1 LYS 260S 21.786 4.44643.726 1.00 0.00 0.053 0.00 0.00 ATOM 4258 HG2 LYS 260S 21.511 4.53042.020 1.00 0.00 0.053 0.00 0.00 ATOM 4259 CD LYS 260S 22.440 2.76442.661 1.00 0.00 −0.106 12.77 4.00 ATOM 4260 HD1 LYS 260S 22.237 2.14641.785 1.00 0.00 0.053 0.00 0.00 ATOM 4261 HD2 LYS 260S 22.512 2.06143.491 1.00 0.00 0.053 0.00 0.00 ATOM 4262 CE LYS 260S 23.864 3.28642.458 1.00 0.00 0.099 12.77 4.00 ATOM 4263 HE1 LYS 260S 24.183 3.84943.334 1.00 0.00 0.053 0.00 0.00 ATOM 4264 HE2 LYS 260S 23.901 3.93841.585 1.00 0.00 0.053 0.00 0.00 ATOM 4265 NZ LYS 260S 24.794 2.15342.250 1.00 0.00 −0.045 13.25 −39.20 ATOM 4266 HZ1 LYS 260S 25.749 2.51242.114 1.00 0.00 0.280 0.00 0.00 ATOM 4267 HZ2 LYS 260S 24.774 1.53543.074 1.00 0.00 0.280 0.00 0.00 ATOM 4268 HZ3 LYS 260S 24.506 1.62041.416 1.00 0.00 0.280 0.00 0.00 ATOM 4269 N LEU 261 17.641 2.475 43.5291.00 0.00 −0.650 9.00 −17.40 ATOM 4270 HN LEU 261 18.129 3.275 43.9541.00 0.00 0.440 0.00 0.00 ATOM 4271 CA LEU 261 16.483 1.950 44.197 1.000.00 0.158 9.40 4.00 ATOM 4272 HA LEU 261 16.643 0.872 44.237 1.00 0.000.053 0.00 0.00 ATOM 4273 C LEU 261 15.317 2.352 43.332 1.00 0.00 0.3969.82 4.00 ATOM 4274 O LEU 261 15.515 2.859 42.231 1.00 0.00 −0.396 8.17−17.40 ATOM 4275 CB LEU 261 16.357 2.542 45.620 1.00 0.00 −0.106 12.774.00 ATOM 4276 HB1 LEU 261 15.753 3.446 45.544 1.00 0.00 0.053 0.00 0.00ATOM 4277 HB2 LEU 261 17.365 2.763 45.971 1.00 0.00 0.053 0.00 0.00 ATOM4278 CG LEU 261 15.695 1.666 46.717 1.00 0.00 −0.053 9.40 4.00 ATOM 4279HG LEU 261 16.334 0.817 46.960 1.00 0.00 0.053 0.00 0.00 ATOM 4280 CD1LEU 261 15.468 2.491 47.992 1.00 0.00 −0.159 16.15 4.00 ATOM 4281 HD1LEU 261 15.003 1.864 48.753 1.00 0.00 0.053 0.00 0.00 ATOM 4282 HD1 LEU261 16.424 2.860 48.361 1.00 0.00 0.053 0.00 0.00 ATOM 4283 HD1 LEU 26114.814 3.334 47.768 1.00 0.00 0.053 0.00 0.00 ATOM 4284 CD2 LEU 26114.464 0.867 46.271 1.00 0.00 −0.159 16.15 4.00 ATOM 4285 HD2 LEU 26114.080 0.290 47.112 1.00 0.00 0.053 0.00 0.00 ATOM 4286 HD2 LEU 26113.693 1.552 45.919 1.00 0.00 0.053 0.00 0.00 ATOM 4287 HD2 LEU 26114.742 0.189 45.464 1.00 0.00 0.053 0.00 0.00 ATOM 4288 N MET 262 14.0742.089 43.778 1.00 0.00 −0.650 9.00 −17.40 ATOM 4289 HN MET 262 13.9731.694 44.724 1.00 0.00 0.440 0.00 0.00 ATOM 4290 CA MET 262 12.878 2.32543.015 1.00 0.00 0.158 9.40 4.00 ATOM 4291 HA MET 262 13.008 1.86942.033 1.00 0.00 0.053 0.00 0.00 ATOM 4292 C MET 262 12.531 3.779 42.7941.00 0.00 0.396 9.82 4.00 ATOM 4293 O MET 262 12.245 4.151 41.657 1.000.00 −0.396 8.17 −17.40 ATOM 4294 CB MET 262 11.640 1.662 43.644 1.000.00 −0.106 12.77 4.00 ATOM 4295 HB1 MET 262 11.388 2.053 44.629 1.000.00 0.053 0.00 0.00 ATOM 4296 HB2 MET 262 11.744 0.586 43.785 1.00 0.000.053 0.00 0.00 ATOM 4297 CG MET 262 10.366 1.830 42.814 1.00 0.00−0.041 12.77 4.00 ATOM 4298 HG1 MET 262 10.534 1.379 41.835 1.00 0.000.053 0.00 0.00 ATOM 4299 HG2 MET 262 10.160 2.896 42.716 1.00 0.000.053 0.00 0.00 ATOM 4300 SD MET 262 8.890 1.049 43.532 1.00 0.00 −0.13016.39 −6.40 ATOM 4301 CE MET 262 7.776 1.548 42.187 1.00 0.00 −0.09416.15 4.00 ATOM 4302 HE1 MET 262 6.770 1.180 42.391 1.00 0.00 0.053 0.000.00 ATOM 4303 HE2 MET 262 7.756 2.635 42.115 1.00 0.00 0.053 0.00 0.00ATOM 4304 HE3 MET 262 8.131 1.128 41.245 1.00 0.00 0.053 0.00 0.00 ATOM4305 N GLU 263 12.553 4.660 43.828 1.00 0.00 −0.650 9.00 −17.40 ATOM4306 HN GLU 263 12.937 4.406 44.749 1.00 0.00 0.440 0.00 0.00 ATOM 4307CA GLU 263 12.006 5.975 43.563 1.00 0.00 0.158 9.40 4.00 ATOM 4308 HAGLU 263 12.151 6.197 42.505 1.00 0.00 0.053 0.00 0.00 ATOM 4309 C GLU263 12.645 7.100 44.359 1.00 0.00 0.396 9.82 4.00 ATOM 4310 O GLU 26313.776 6.997 44.828 1.00 0.00 −0.396 8.17 −17.40 ATOM 4311 CB GLU 26310.484 6.046 43.803 1.00 0.00 −0.106 12.77 4.00 ATOM 4312 HB1 GLU 2639.999 5.349 43.119 1.00 0.00 0.053 0.00 0.00 ATOM 4313 HB2 GLU 26310.156 7.067 43.609 1.00 0.00 0.053 0.00 0.00 ATOM 4314 CG GLU 26310.040 5.682 45.220 1.00 0.00 −0.106 12.77 4.00 ATOM 4315 HG1 GLU 26310.517 6.383 45.904 1.00 0.00 0.053 0.00 0.00 ATOM 4316 HG2 GLU 26310.362 4.658 45.412 1.00 0.00 0.053 0.00 0.00 ATOM 4317 CD GLU 263 8.5215.804 45.271 1.00 0.00 0.399 9.82 4.00 ATOM 4318 OE1 GLU 263 7.922 6.19744.235 1.00 0.00 −0.396 8.17 −18.95 ATOM 4319 OE2 GLU 263 7.939 5.50046.347 1.00 0.00 −0.427 8.17 −18.95 ATOM 4321 N TRP 264 11.853 8.19644.524 1.00 0.00 −0.650 9.00 −17.40 ATOM 4322 HN TRP 264 10.899 8.04144.167 1.00 0.00 0.440 0.00 0.00 ATOM 4323 CA TRP 264 12.019 9.53145.079 1.00 0.00 0.158 9.40 4.00 ATOM 4324 HA TRP 264 11.540 10.22844.391 1.00 0.00 0.053 0.00 0.00 ATOM 4325 C TRP 264 13.411 10.04845.297 1.00 0.00 0.396 9.82 4.00 ATOM 4326 O TRP 264 14.302 9.366 45.8001.00 0.00 −0.396 8.17 −17.40 ATOM 4327 CB TRP 264 11.225 9.783 46.3751.00 0.00 −0.106 12.77 4.00 ATOM 4328 HB1 TRP 264 11.425 9.049 47.1561.00 0.00 0.053 0.00 0.00 ATOM 4329 HB2 TRP 264 10.144 9.761 46.232 1.000.00 0.053 0.00 0.00 ATOM 4330 CG TRP 264 11.516 11.127 47.008 1.00 0.000.000 7.26 0.60 ATOM 4331 CD1 TRP 264 12.467 11.429 47.936 1.00 0.00−0.177 10.80 0.60 ATOM 4332 HD1 TRP 264 13.171 10.714 48.361 1.00 0.000.127 0.00 0.00 ATOM 4333 CD2 TRP 264 10.822 12.356 46.734 1.00 0.000.000 6.80 0.60 ATOM 4334 NE1 TRP 264 12.412 12.761 48.258 1.00 0.00−0.292 9.00 −17.40 ATOM 4335 HE1 TRP 264 13.022 13.242 48.933 1.00 0.000.393 0.00 0.00 ATOM 4336 CE2 TRP 264 11.404 13.346 47.527 1.00 0.00−0.050 6.80 0.60 ATOM 4337 CE3 TRP 264 9.786 12.639 45.896 1.00 0.00−0.127 10.80 0.60 ATOM 4338 HE3 TRP 264 9.329 11.864 45.279 1.00 0.000.127 0.00 0.00 ATOM 4339 CZ2 TRP 264 10.957 14.635 47.491 1.00 0.00−0.127 10.80 0.60 ATOM 4340 HZ2 TRP 264 11.409 15.409 48.110 1.00 0.000.127 0.00 0.00 ATOM 4341 CZ3 TRP 264 9.338 13.940 45.857 1.00 0.00−0.127 10.80 0.60 ATOM 4342 HZ3 TRP 264 8.513 14.202 45.194 1.00 0.000.127 0.00 0.00 ATOM 4343 CH2 TRP 264 9.913 14.918 46.641 1.00 0.00−0.127 10.80 0.60 ATOM 4344 HH2 TRP 264 9.531 15.937 46.586 1.00 0.000.127 0.00 0.00 ATOM 4345 N ALA 265 13.590 11.329 44.871 1.00 0.00−0.650 9.00 −17.40 ATOM 4346 HN ALA 265 12.792 11.765 44.387 1.00 0.000.440 0.00 0.00 ATOM 4347 CA ALA 265 14.770 12.142 45.021 1.00 0.000.158 9.40 4.00 ATOM 4348 HA ALA 265 15.307 11.762 45.889 1.00 0.000.053 0.00 0.00 ATOM 4349 C ALA 265 14.303 13.557 45.224 1.00 0.00 0.3969.82 4.00 ATOM 4350 O ALA 265 13.202 13.933 44.818 1.00 0.00 −0.396 8.17−17.40 ATOM 4351 CB ALA 265 15.731 12.132 43.818 1.00 0.00 −0.159 16.154.00 ATOM 4352 HB1 ALA 265 16.586 12.773 44.030 1.00 0.00 0.053 0.000.00 ATOM 4353 HB2 ALA 265 16.077 11.114 43.637 1.00 0.00 0.053 0.000.00 ATOM 4354 HB3 ALA 265 15.211 12.500 42.933 1.00 0.00 0.053 0.000.00 ATOM 4355 N GLN 266 15.160 14.391 45.851 1.00 0.00 −0.650 9.00−17.40 ATOM 4356 HN GLN 266 16.104 14.045 46.073 1.00 0.00 0.440 0.000.00 ATOM 4357 CA GLN 266 14.820 15.737 46.224 1.00 0.00 0.158 9.40 4.00ATOM 4358 HA GLN 266 13.943 15.756 46.871 1.00 0.00 0.053 0.00 0.00 ATOM4359 C GLN 266 14.516 16.569 45.021 1.00 0.00 0.396 9.82 4.00 ATOM 4360O GLN 266 14.378 16.069 43.906 1.00 0.00 −0.396 8.17 −17.40 ATOM 4361 CBGLN 266 15.940 16.449 47.001 1.00 0.00 −0.106 12.77 4.00 ATOM 4362 HB1GLN 266 15.715 17.490 47.231 1.00 0.00 0.053 0.00 0.00 ATOM 4363 HB2 GLN266 16.890 16.474 46.468 1.00 0.00 0.053 0.00 0.00 ATOM 4364 CG GLN 26616.255 15.799 48.352 1.00 0.00 −0.106 12.77 4.00 ATOM 4365 HG1 GLN 26616.567 14.771 48.164 1.00 0.00 0.053 0.00 0.00 ATOM 4366 HG2 GLN 26615.348 15.827 48.956 1.00 0.00 0.053 0.00 0.00 ATOM 4367 CD GLN 26617.372 16.599 49.006 1.00 0.00 0.396 9.82 4.00 ATOM 4368 OE1 GLN 26617.852 17.587 48.452 1.00 0.00 −0.396 8.17 −17.40 ATOM 4369 NE2 GLN 26617.801 16.160 50.219 1.00 0.00 −0.879 13.25 −17.40 ATOM 4370 HE2 GLN 26617.370 15.327 50.647 1.00 0.00 0.440 0.00 0.00 ATOM 4371 HE2 GLN 26618.556 16.659 50.709 1.00 0.00 0.440 0.00 0.00 ATOM 4372 N ASP 267P14.395 17.892 45.262 1.00 0.00 −0.650 9.00 −17.40 ATOM 4373 HN ASP 267P14.562 18.221 46.223 1.00 0.00 0.440 0.00 0.00 ATOM 4374 CA ASP 267P14.049 18.870 44.270 1.00 0.00 0.158 9.40 4.00 ATOM 4375 HA ASP 267P13.175 18.514 43.724 1.00 0.00 0.053 0.00 0.00 ATOM 4376 C ASP 267P15.207 19.037 43.347 1.00 0.00 0.396 9.82 4.00 ATOM 4377 O ASP 267P15.576 18.096 42.648 1.00 0.00 −0.396 8.17 −17.40 ATOM 4378 CB ASP 267P13.726 20.249 44.870 1.00 0.00 −0.336 12.77 4.00 ATOM 4379 HB1 ASP 267P14.649 20.678 45.259 1.00 0.00 0.053 0.00 0.00 ATOM 4380 HB2 ASP 267P12.999 20.112 45.670 1.00 0.00 0.053 0.00 0.00 ATOM 4381 CG ASP 267P13.150 21.128 43.768 1.00 0.00 0.297 9.82 4.00 ATOM 4382 OD1 ASP 267P13.137 20.676 42.592 1.00 0.00 −0.534 8.17 −18.95 ATOM 4383 OD2 ASP 267P12.709 22.264 44.089 1.00 0.00 −0.534 8.17 −18.95 ATOM 4384 N THR 26815.806 20.249 43.352 1.00 0.00 −0.650 9.00 −17.40 ATOM 4385 HN THR 26815.461 20.948 44.024 1.00 0.00 0.440 0.00 0.00 ATOM 4386 CA THR 26816.887 20.632 42.488 1.00 0.00 0.158 9.40 4.00 ATOM 4387 HA THR 26817.009 21.714 42.524 1.00 0.00 0.053 0.00 0.00 ATOM 4388 C THR 26816.573 20.206 41.085 1.00 0.00 0.396 9.82 4.00 ATOM 4389 O THR 26816.790 19.071 40.666 1.00 0.00 −0.396 8.17 −17.40 ATOM 4390 CB THR 26818.231 20.129 42.949 1.00 0.00 0.060 9.40 4.00 ATOM 4391 HB THR 26818.433 20.470 43.964 1.00 0.00 0.053 0.00 0.00 ATOM 4392 OG1 THR 26819.264 20.670 42.139 1.00 0.00 −0.537 11.04 −17.40 ATOM 4393 HG1 THR 26819.884 21.254 42.717 1.00 0.00 0.424 0.00 0.00 ATOM 4394 CG2 THR 26818.258 18.592 42.931 1.00 0.00 −0.159 16.15 4.00 ATOM 4395 HG2 THR 26819.234 18.241 43.266 1.00 0.00 0.053 0.00 0.00 ATOM 4396 HG2 THR 26817.485 18.206 43.596 1.00 0.00 0.053 0.00 0.00 ATOM 4397 HG2 THR 26818.073 18.236 41.917 1.00 0.00 0.053 0.00 0.00 ATOM 4398 N TYR 26916.037 21.165 40.311 1.00 0.00 −0.650 9.00 −17.40 ATOM 4399 HN TYR 26915.958 22.116 40.697 1.00 0.00 0.440 0.00 0.00 ATOM 4400 CA TYR 26915.570 20.934 38.978 1.00 0.00 0.158 9.40 4.00 ATOM 4401 HA TYR 26914.839 20.125 38.965 1.00 0.00 0.053 0.00 0.00 ATOM 4402 C TYR 26916.709 20.559 38.083 1.00 0.00 0.396 9.82 4.00 ATOM 4403 O TYR 26916.531 19.774 37.154 1.00 0.00 −0.396 8.17 −17.40 ATOM 4404 CB TYR 26914.888 22.172 38.374 1.00 0.00 −0.106 12.77 4.00 ATOM 4405 HB1 TYR 26915.655 22.934 38.242 1.00 0.00 0.053 0.00 0.00 ATOM 4406 HB2 TYR 26914.119 22.495 39.076 1.00 0.00 0.053 0.00 0.00 ATOM 4407 CG TYR 26914.297 21.762 37.070 1.00 0.00 0.000 7.26 0.60 ATOM 4408 CD1 TYR 26913.083 21.115 37.042 1.00 0.00 −0.127 10.80 0.60 ATOM 4409 HD1 TYR 26912.562 20.905 37.976 1.00 0.00 0.127 0.00 0.00 ATOM 4410 CD2 TYR 26914.945 22.022 35.885 1.00 0.00 −0.127 10.80 0.60 ATOM 4411 HD2 TYR 26915.906 22.534 35.894 1.00 0.00 0.127 0.00 0.00 ATOM 4412 CE1 TYR 26912.520 20.730 35.850 1.00 0.00 −0.127 10.80 0.60 ATOM 4413 HE1 TYR 26911.557 20.217 35.839 1.00 0.00 0.127 0.00 0.00 ATOM 4414 CE2 TYR 26914.387 21.639 34.688 1.00 0.00 −0.127 10.80 0.60 ATOM 4415 HE2 TYR 26914.906 21.847 33.752 1.00 0.00 0.127 0.00 0.00 ATOM 4416 CZ TYR 26913.174 20.993 34.671 1.00 0.00 0.026 7.26 0.60 ATOM 4417 OH TYR 26912.598 20.599 33.446 1.00 0.00 −0.451 10.94 −17.40 ATOM 4418 HH TYR 26912.186 21.420 32.979 1.00 0.00 0.424 0.00 0.00 ATOM 4419 N SER 27017.919 21.094 38.338 1.00 0.00 −0.650 9.00 −17.40 ATOM 4420 HN SER 27018.058 21.684 39.170 1.00 0.00 0.440 0.00 0.00 ATOM 4421 CA SER 27019.012 20.837 37.444 1.00 0.00 0.158 9.40 4.00 ATOM 4422 HA SER 27018.777 21.176 36.435 1.00 0.00 0.053 0.00 0.00 ATOM 4423 C SER 27019.317 19.369 37.380 1.00 0.00 0.396 9.82 4.00 ATOM 4424 O SER 27019.726 18.887 36.325 1.00 0.00 −0.396 8.17 −17.40 ATOM 4425 CB SER 27020.286 21.674 37.721 1.00 0.00 0.007 12.77 4.00 ATOM 4426 HB1 SER 27020.119 22.745 37.614 1.00 0.00 0.053 0.00 0.00 ATOM 4427 HB2 SER 27021.106 21.430 37.046 1.00 0.00 0.053 0.00 0.00 ATOM 4428 OG SER 27020.792 21.488 39.033 1.00 0.00 −0.537 11.04 −17.40 ATOM 4429 HG SER 27020.787 22.387 39.534 1.00 0.00 0.424 0.00 0.00 ATOM 4430 N PRO 27119.141 18.612 38.427 1.00 0.00 −0.422 9.00 −17.40 ATOM 4431 CA PRO 27119.399 17.207 38.302 1.00 0.00 0.158 9.40 4.00 ATOM 4432 HA PRO 27120.388 17.031 37.879 1.00 0.00 0.053 0.00 0.00 ATOM 4433 CD PRO 27119.458 19.081 39.765 1.00 0.00 0.105 12.77 4.00 ATOM 4434 HD1 PRO 27118.529 19.483 40.170 1.00 0.00 0.053 0.00 0.00 ATOM 4435 HD2 PRO 27120.228 19.842 39.641 1.00 0.00 0.053 0.00 0.00 ATOM 4436 C PRO 27118.395 16.563 37.412 1.00 0.00 0.396 9.82 4.00 ATOM 4437 O PRO 27118.560 15.389 37.094 1.00 0.00 −0.396 8.17 −17.40 ATOM 4438 CB PRO 27119.445 16.654 39.722 1.00 0.00 −0.106 12.77 4.00 ATOM 4439 HB1 PRO 27120.115 15.796 39.788 1.00 0.00 0.053 0.00 0.00 ATOM 4440 HB2 PRO 27118.457 16.329 40.050 1.00 0.00 0.053 0.00 0.00 ATOM 4441 CG PRO 27119.958 17.850 40.538 1.00 0.00 −0.106 12.77 4.00 ATOM 4442 HG1 PRO 27121.041 17.733 40.535 1.00 0.00 0.053 0.00 0.00 ATOM 4443 HG2 PRO 27119.499 17.724 41.518 1.00 0.00 0.053 0.00 0.00 ATOM 4444 N ASP 272P17.339 17.286 37.005 1.00 0.00 −0.650 9.00 −17.40 ATOM 4445 HN ASP 272P17.218 18.262 37.309 1.00 0.00 0.440 0.00 0.00 ATOM 4446 CA ASP 272P16.386 16.666 36.138 1.00 0.00 0.158 9.40 4.00 ATOM 4447 HA ASP 272P16.007 15.798 36.678 1.00 0.00 0.053 0.00 0.00 ATOM 4448 C ASP 272P17.136 16.293 34.901 1.00 0.00 0.396 9.82 4.00 ATOM 4449 O ASP 272P16.969 15.201 34.358 1.00 0.00 −0.396 8.17 −17.40 ATOM 4450 CB ASP 272P15.230 17.608 35.756 1.00 0.00 −0.336 12.77 4.00 ATOM 4451 HB1 ASP 272P15.588 18.283 34.979 1.00 0.00 0.053 0.00 0.00 ATOM 4452 HB2 ASP 272P14.937 18.161 36.648 1.00 0.00 0.053 0.00 0.00 ATOM 4453 CG ASP 272P14.078 16.755 35.244 1.00 0.00 0.297 9.82 4.00 ATOM 4454 OD1 ASP 272P14.269 15.516 35.120 1.00 0.00 −0.534 8.17 −18.95 ATOM 4455 OD2 ASP 272P12.991 17.332 34.970 1.00 0.00 −0.534 8.17 −18.95 ATOM 4456 N GLU 27318.003 17.206 34.430 1.00 0.00 −0.650 9.00 −17.40 ATOM 4457 HN GLU 27318.096 18.107 34.920 1.00 0.00 0.440 0.00 0.00 ATOM 4458 CA GLU 27318.801 16.961 33.266 1.00 0.00 0.158 9.40 4.00 ATOM 4459 HA GLU 27318.132 16.671 32.455 1.00 0.00 0.053 0.00 0.00 ATOM 4460 C GLU 27319.760 15.858 33.588 1.00 0.00 0.396 9.82 4.00 ATOM 4461 O GLU 27320.070 15.019 32.745 1.00 0.00 −0.396 8.17 −17.40 ATOM 4462 CB GLU 27319.619 18.192 32.836 1.00 0.00 −0.106 12.77 4.00 ATOM 4463 HB1 GLU 27320.350 18.408 33.614 1.00 0.00 0.053 0.00 0.00 ATOM 4464 HB2 GLU 27318.936 19.032 32.709 1.00 0.00 0.053 0.00 0.00 ATOM 4465 CG GLU 27320.377 18.002 31.520 1.00 0.00 −0.106 12.77 4.00 ATOM 4466 HG1 GLU 27320.604 18.983 31.103 1.00 0.00 0.053 0.00 0.00 ATOM 4467 HG2 GLU 27319.747 17.436 30.832 1.00 0.00 0.053 0.00 0.00 ATOM 4468 CD GLU 27321.663 17.240 31.804 1.00 0.00 0.399 9.82 4.00 ATOM 4469 OE1 GLU 27322.080 17.197 32.992 1.00 0.00 −0.396 8.17 −18.95 ATOM 4470 OE2 GLU 27322.251 16.694 30.832 1.00 0.00 −0.427 8.17 −18.95 ATOM 4472 N TYR 27420.268 15.840 34.831 1.00 0.00 −0.650 9.00 −17.40 ATOM 4473 HN TYR 27419.960 16.546 35.514 1.00 0.00 0.440 0.00 0.00 ATOM 4474 CA TYR 27421.231 14.854 35.221 1.00 0.00 0.158 9.40 4.00 ATOM 4475 HA TYR 27422.078 14.880 34.535 1.00 0.00 0.053 0.00 0.00 ATOM 4476 C TYR 27420.603 13.498 35.182 1.00 0.00 0.396 9.82 4.00 ATOM 4477 O TYR 27421.236 12.527 34.773 1.00 0.00 −0.396 8.17 −17.40 ATOM 4478 CB TYR 27421.769 15.078 36.646 1.00 0.00 −0.106 12.77 4.00 ATOM 4479 HB1 TYR 27420.926 15.027 37.335 1.00 0.00 0.053 0.00 0.00 ATOM 4480 HB2 TYR 27422.239 16.060 36.677 1.00 0.00 0.053 0.00 0.00 ATOM 4481 CG TYR 27422.761 14.003 36.938 1.00 0.00 0.000 7.26 0.60 ATOM 4482 CD1 TYR 27422.356 12.791 37.445 1.00 0.00 −0.127 10.80 0.60 ATOM 4483 HD1 TYR 27421.297 12.613 37.636 1.00 0.00 0.127 0.00 0.00 ATOM 4484 CD2 TYR 27424.102 14.210 36.701 1.00 0.00 −0.127 10.80 0.60 ATOM 4485 HD2 TYR 27424.436 15.165 36.297 1.00 0.00 0.127 0.00 0.00 ATOM 4486 CE1 TYR 27423.273 11.800 37.713 1.00 0.00 −0.127 10.80 0.60 ATOM 4487 HE1 TYR 27422.939 10.842 38.114 1.00 0.00 0.127 0.00 0.00 ATOM 4488 CE2 TYR 27425.022 13.226 36.967 1.00 0.00 −0.127 10.80 0.60 ATOM 4489 HE2 TYR 27426.080 13.403 36.775 1.00 0.00 0.127 0.00 0.00 ATOM 4490 CZ TYR 27424.609 12.018 37.474 1.00 0.00 0.026 7.26 0.60 ATOM 4491 OH TYR 27425.552 11.005 37.748 1.00 0.00 −0.451 10.94 −17.40 ATOM 4492 HH TYR 27425.084 10.219 38.223 1.00 0.00 0.424 0.00 0.00 ATOM 4493 N LEU 27519.326 13.402 35.583 1.00 0.00 −0.650 9.00 −17.40 ATOM 4494 HN LEU 27518.801 14.257 35.817 1.00 0.00 0.440 0.00 0.00 ATOM 4495 CA LEU 27518.682 12.128 35.690 1.00 0.00 0.158 9.40 4.00 ATOM 4496 HA LEU 27519.223 11.542 36.432 1.00 0.00 0.053 0.00 0.00 ATOM 4497 C LEU 27518.735 11.480 34.356 1.00 0.00 0.396 9.82 4.00 ATOM 4498 O LEU 27519.129 10.324 34.223 1.00 0.00 −0.396 8.17 −17.40 ATOM 4499 CB LEU 27517.202 12.244 36.073 1.00 0.00 −0.106 12.77 4.00 ATOM 4500 HB1 LEU 27516.701 11.278 36.147 1.00 0.00 0.053 0.00 0.00 ATOM 4501 HB2 LEU 27516.617 12.821 35.356 1.00 0.00 0.053 0.00 0.00 ATOM 4502 CG LEU 27516.980 12.930 37.434 1.00 0.00 −0.053 9.40 4.00 ATOM 4503 HG LEU 27517.381 13.943 37.433 1.00 0.00 0.053 0.00 0.00 ATOM 4504 CD1 LEU 27515.485 13.019 37.772 1.00 0.00 −0.159 16.15 4.00 ATOM 4505 HD1 LEU 27515.358 13.507 38.738 1.00 0.00 0.053 0.00 0.00 ATOM 4506 HD1 LEU 27514.972 13.596 37.003 1.00 0.00 0.053 0.00 0.00 ATOM 4507 HD1 LEU 27515.061 12.015 37.814 1.00 0.00 0.053 0.00 0.00 ATOM 4508 CD2 LEU 27517.812 12.264 38.541 1.00 0.00 −0.159 16.15 4.00 ATOM 4509 HD2 LEU 27517.631 12.772 39.487 1.00 0.00 0.053 0.00 0.00 ATOM 4510 HD2 LEU 27517.524 11.216 38.631 1.00 0.00 0.053 0.00 0.00 ATOM 4511 HD2 LEU 27518.870 12.329 38.289 1.00 0.00 0.053 0.00 0.00 ATOM 4512 N TRP 27618.339 12.224 33.316 1.00 0.00 −0.650 9.00 −17.40 ATOM 4513 HN TRP 27617.985 13.179 33.463 1.00 0.00 0.440 0.00 0.00 ATOM 4514 CA TRP 27618.413 11.678 32.003 1.00 0.00 0.158 9.40 4.00 ATOM 4515 HA TRP 27619.446 11.344 31.905 1.00 0.00 0.053 0.00 0.00 ATOM 4516 C TRP 27618.058 12.806 31.114 1.00 0.00 0.396 9.82 4.00 ATOM 4517 O TRP 27618.126 13.964 31.518 1.00 0.00 −0.396 8.17 −17.40 ATOM 4518 CB TRP 27617.444 10.504 31.750 1.00 0.00 −0.106 12.77 4.00 ATOM 4519 HB1 TRP 27617.604 9.765 32.535 1.00 0.00 0.053 0.00 0.00 ATOM 4520 HB2 TRP 27617.672 10.089 30.768 1.00 0.00 0.053 0.00 0.00 ATOM 4521 CG TRP 27615.970 10.836 31.754 1.00 0.00 0.000 7.26 0.60 ATOM 4522 CD1 TRP 27615.122 11.018 32.807 1.00 0.00 −0.177 10.80 0.60 ATOM 4523 HD1 TRP 27615.412 10.981 33.856 1.00 0.00 0.127 0.00 0.00 ATOM 4524 CD2 TRP 27615.169 10.951 30.565 1.00 0.00 0.000 6.80 0.60 ATOM 4525 NE1 TRP 27613.847 11.254 32.350 1.00 0.00 −0.292 9.00 −17.40 ATOM 4526 HE1 TRP 27613.020 11.433 32.938 1.00 0.00 0.393 0.00 0.00 ATOM 4527 CE2 TRP 27613.861 11.210 30.972 1.00 0.00 −0.050 6.80 0.60 ATOM 4528 CE3 TRP 27615.495 10.836 29.244 1.00 0.00 −0.127 10.80 0.60 ATOM 4529 HE3 TRP 27616.516 10.621 28.929 1.00 0.00 0.127 0.00 0.00 ATOM 4530 CZ2 TRP 27612.856 11.362 30.059 1.00 0.00 −0.127 10.80 0.60 ATOM 4531 HZ2 TRP 27611.830 11.556 30.372 1.00 0.00 0.127 0.00 0.00 ATOM 4532 CZ3 TRP 27614.484 11.001 28.324 1.00 0.00 −0.127 10.80 0.60 ATOM 4533 HZ3 TRP 27614.709 10.925 27.260 1.00 0.00 0.127 0.00 0.00 ATOM 4534 CH2 TRP 27613.190 11.260 28.726 1.00 0.00 −0.127 10.80 0.60 ATOM 4535 HH2 TRP 27612.413 11.386 27.971 1.00 0.00 0.127 0.00 0.00 ATOM 4536 H ALA 27717.683 12.507 29.867 1.00 0.00 −0.650 9.00 −17.40 ATOM 4537 HN ALA 27717.645 11.529 29.543 1.00 0.00 0.440 0.00 0.00 ATOM 4538 CA ALA 27717.336 13.583 28.999 1.00 0.00 0.158 9.40 4.00 ATOM 4539 HA ALA 27718.060 14.381 29.158 1.00 0.00 0.053 0.00 0.00 ATOM 4540 C ALA 27715.956 14.024 29.357 1.00 0.00 0.396 9.82 4.00 ATOM 4541 O ALA 27715.004 13.787 28.616 1.00 0.00 −0.396 8.17 −17.40 ATOM 4542 CB ALA 27717.336 13.187 27.514 1.00 0.00 −0.159 16.15 4.00 ATOM 4543 HB1 ALA 27717.063 14.050 26.907 1.00 0.00 0.053 0.00 0.00 ATOM 4544 HB2 ALA 27718.330 12.842 27.229 1.00 0.00 0.053 0.00 0.00 ATOM 4545 HB3 ALA 27716.614 12.386 27.350 1.00 0.00 0.053 0.00 0.00 ATOM 4546 N THR 27815.817 14.676 30.525 1.00 0.00 −0.650 9.00 −17.40 ATOM 4547 HN THR 27816.637 14.815 31.132 1.00 0.00 0.440 0.00 0.00 ATOM 4548 CA THR 27814.543 15.177 30.931 1.00 0.00 0.158 9.40 4.00 ATOM 4549 HA THR 27813.818 14.415 30.640 1.00 0.00 0.053 0.00 0.00 ATOM 4550 C THR 27814.360 16.460 30.198 1.00 0.00 0.396 9.82 4.00 ATOM 4551 O THR 27815.333 17.139 29.873 1.00 0.00 −0.396 8.17 −17.40 ATOM 4552 CB THR 27814.477 15.524 32.382 1.00 0.00 0.060 9.40 4.00 ATOM 4553 HB THR 27814.851 14.663 32.936 1.00 0.00 0.053 0.00 0.00 ATOM 4554 OG1 THR 27813.140 15.805 32.767 1.00 0.00 −0.537 11.04 −17.40 ATOM 4555 HG1 THR 27813.008 16.824 32.833 1.00 0.00 0.424 0.00 0.00 ATOM 4556 CG2 THR 27815.362 16.764 32.594 1.00 0.00 −0.159 16.15 4.00 ATOM 4557 HG2 THR 27815.340 17.050 33.645 1.00 0.00 0.053 0.00 0.00 ATOM 4558 HG2 THR 27816.386 16.534 32.301 1.00 0.00 0.053 0.00 0.00 ATOM 4559 HG2 THR 27814.986 17.587 31.985 1.00 0.00 0.053 0.00 0.00 ATOM 4560 N ILE 27913.100 16.825 29.908 1.00 0.00 −0.650 9.00 −17.40 ATOM 4561 HN ILE 27912.304 16.224 30.167 1.00 0.00 0.440 0.00 0.00 ATOM 4562 CA ILE 27912.888 18.067 29.230 1.00 0.00 0.158 9.40 4.00 ATOM 4563 HA ILE 27913.609 18.106 28.413 1.00 0.00 0.053 0.00 0.00 ATOM 4564 C ILE 27913.117 19.149 30.233 1.00 0.00 0.396 9.82 4.00 ATOM 4565 O ILE 27912.620 19.087 31.356 1.00 0.00 −0.396 8.17 −17.40 ATOM 4566 CB ILE 27911.500 18.224 28.673 1.00 0.00 −0.053 9.40 4.00 ATOM 4567 HB ILE 27911.299 17.389 28.001 1.00 0.00 0.053 0.00 0.00 ATOM 4568 CG1 ILE 27911.423 19.471 27.776 1.00 0.00 −0.106 12.77 4.00 ATOM 4569 HG1 ILE 27912.238 19.539 27.055 1.00 0.00 0.053 0.00 0.00 ATOM 4570 HG1 ILE 27911.453 20.408 28.331 1.00 0.00 0.053 0.00 0.00 ATOM 4571 CG2 ILE 27910.502 18.222 29.841 1.00 0.00 −0.159 16.15 4.00 ATOM 4572 HG2 ILE 2799.489 18.335 29.454 1.00 0.00 0.053 0.00 0.00 ATOM 4573 HG2 ILE 27910.579 17.280 30.384 1.00 0.00 0.053 0.00 0.00 ATOM 4574 HG2 ILE 27910.727 19.049 30.514 1.00 0.00 0.053 0.00 0.00 ATOM 4575 CD1 ILE 27910.145 19.543 26.941 1.00 0.00 −0.159 16.15 4.00 ATOM 4576 HD1 ILE 27910.158 20.447 26.332 1.00 0.00 0.053 0.00 0.00 ATOM 4577 HD1 ILE 27910.085 18.669 26.291 1.00 0.00 0.053 0.00 0.00 ATOM 4578 HD1 ILE 2799.278 19.563 27.602 1.00 0.00 0.053 0.00 0.00 ATOM 4579 N GLN 280 13.92720.153 29.853 1.00 0.00 −0.650 9.00 −17.40 ATOM 4580 HN GLN 280 14.33620.128 28.908 1.00 0.00 0.440 0.00 0.00 ATOM 4581 CA GLN 280 14.24221.257 30.713 1.00 0.00 0.158 9.40 4.00 ATOM 4582 HA GLN 280 14.53720.880 31.692 1.00 0.00 0.053 0.00 0.00 ATOM 4583 C GLN 280 13.03822.135 30.857 1.00 0.00 0.396 9.82 4.00 ATOM 4584 O GLN 280 12.79022.681 31.930 1.00 0.00 −0.396 8.17 −17.40 ATOM 4585 CB GLN 280 15.38322.129 30.165 1.00 0.00 −0.106 12.77 4.00 ATOM 4586 HB1 GLN 280 16.29921.572 29.971 1.00 0.00 0.053 0.00 0.00 ATOM 4587 HB2 GLN 280 15.67422.934 30.838 1.00 0.00 0.053 0.00 0.00 ATOM 4588 CG GLN 280 15.04222.816 28.840 1.00 0.00 −0.106 12.77 4.00 ATOM 4589 HG1 GLN 280 14.17223.452 29.004 1.00 0.00 0.053 0.00 0.00 ATOM 4590 HG2 GLN 280 14.82322.040 28.105 1.00 0.00 0.053 0.00 0.00 ATOM 4591 CD GLN 280 16.24823.643 28.415 1.00 0.00 0.396 9.82 4.00 ATOM 4592 OE1 GLN 280 17.27523.659 29.091 1.00 0.00 −0.396 8.17 −17.40 ATOM 4593 NE2 GLN 280 16.12224.350 27.260 1.00 0.00 −0.879 13.25 −17.40 ATOM 4594 HE2 GLN 280 15.24324.308 26.724 1.00 0.00 0.440 0.00 0.00 ATOM 4595 HE2 GLN 280 16.90524.927 26.921 1.00 0.00 0.440 0.00 0.00 ATOM 4596 N ARG 281G 12.26122.282 29.765 1.00 0.00 −0.650 9.00 −17.40 ATOM 4597 HN ARG 281G 12.49721.739 28.921 1.00 0.00 0.440 0.00 0.00 ATOM 4598 CA ARG 281G 11.12023.156 29.716 1.00 0.00 0.158 9.40 4.00 ATOM 4599 HA ARG 281G 11.42924.145 30.053 1.00 0.00 0.053 0.00 0.00 ATOM 4600 C ARG 281G 10.06122.601 30.617 1.00 0.00 0.396 9.82 4.00 ATOM 4601 O ARG 281G 10.38721.939 31.602 1.00 0.00 −0.396 8.17 −17.40 ATOM 4602 CB ARG 281G 10.53723.296 28.296 1.00 0.00 −0.106 12.77 4.00 ATOM 4603 HB1 ARG 281G 9.98822.383 28.061 1.00 0.00 0.053 0.00 0.00 ATOM 4604 HB2 ARG 281G 11.36423.437 27.600 1.00 0.00 0.053 0.00 0.00 ATOM 4605 CG ARG 281G 9.57424.474 28.115 1.00 0.00 −0.106 12.77 4.00 ATOM 4606 HG1 ARG 281G 10.04025.445 28.279 1.00 0.00 0.053 0.00 0.00 ATOM 4607 HG2 ARG 281G 8.72224.447 28.794 1.00 0.00 0.053 0.00 0.00 ATOM 4608 CD ARG 281G 8.96624.554 26.714 1.00 0.00 0.374 12.77 4.00 ATOM 4609 HD1 ARG 281G 9.78724.494 26.000 1.00 0.00 0.053 0.00 0.00 ATOM 4610 HD2 ARG 281G 8.44125.506 26.642 1.00 0.00 0.053 0.00 0.00 ATOM 4611 NE ARG 281G 8.03123.402 26.570 1.00 0.00 −0.819 9.00 −24.67 ATOM 4612 HE ARG 281G 7.92322.727 27.341 1.00 0.00 0.407 0.00 0.00 ATOM 4613 CZ ARG 281G 7.31823.240 25.418 1.00 0.00 0.796 6.95 4.00 ATOM 4614 NH1 ARG 281G 7.46324.131 24.395 1.00 0.00 −0.746 9.00 −24.67 ATOM 4615 HH1 ARG 281G 6.92424.008 23.525 1.00 0.00 0.407 0.00 0.00 ATOM 4616 HH1 ARG 281G 8.11024.926 24.492 1.00 0.00 0.407 0.00 0.00 ATOM 4617 NH2 ARG 281G 6.46022.185 25.289 1.00 0.00 −0.746 9.00 −24.67 ATOM 4618 HH2 ARG 281G 5.92122.062 24.419 1.00 0.00 0.407 0.00 0.00 ATOM 4619 HH2 ARG 281G 6.35121.512 26.061 1.00 0.00 0.407 0.00 0.00 ATOM 4620 N ILE 282 8.772 22.91030.319 1.00 0.00 −0.650 9.00 −17.40 ATOM 4621 HN ILE 282 8.585 23.51529.507 1.00 0.00 0.440 0.00 0.00 ATOM 4622 CA ILE 282 7.656 22.42831.088 1.00 0.00 0.158 9.40 4.00 ATOM 4623 HA ILE 282 7.703 22.96332.036 1.00 0.00 0.053 0.00 0.00 ATOM 4624 C ILE 282 7.876 20.966 31.2311.00 0.00 0.396 9.82 4.00 ATOM 4625 O ILE 282 8.213 20.272 30.274 1.000.00 −0.396 8.17 −17.40 ATOM 4626 CB ILE 282 6.322 22.676 30.432 1.000.00 −0.053 9.40 4.00 ATOM 4627 HB ILE 282 6.251 23.736 30.192 1.00 0.000.053 0.00 0.00 ATOM 4628 CG1 ILE 282 5.157 22.445 31.414 1.00 0.00−0.106 12.77 4.00 ATOM 4629 HG1 ILE 282 4.228 22.714 30.910 1.00 0.000.053 0.00 0.00 ATOM 4630 HG1 ILE 282 5.318 23.075 32.288 1.00 0.000.053 0.00 0.00 ATOM 4631 CG2 ILE 282 6.248 21.825 29.154 1.00 0.00−0.159 16.15 4.00 ATOM 4632 HG2 ILE 282 5.289 21.989 28.662 1.00 0.000.053 0.00 0.00 ATOM 4633 HG2 ILE 282 7.055 22.110 28.479 1.00 0.000.053 0.00 0.00 ATOM 4634 HG2 ILE 282 6.347 20.770 29.412 1.00 0.000.053 0.00 0.00 ATOM 4635 CD1 ILE 282 5.011 21.005 31.907 1.00 0.00−0.159 16.15 4.00 ATOM 4636 HD1 ILE 282 4.166 20.939 32.592 1.00 0.000.053 0.00 0.00 ATOM 4637 HD1 ILE 282 4.840 20.344 31.056 1.00 0.000.053 0.00 0.00 ATOM 4638 HD1 ILE 282 5.922 20.703 32.423 1.00 0.000.053 0.00 0.00 ATOM 4639 N PRO 283 7.727 20.490 32.427 1.00 0.00 −0.4229.00 −17.40 ATOM 4640 CA PRO 283 8.054 19.120 32.640 1.00 0.00 0.1589.40 4.00 ATOM 4641 HA PRO 283 9.063 18.880 32.305 1.00 0.00 0.053 0.000.00 ATOM 4642 CD PRO 283 7.989 21.301 33.605 1.00 0.00 0.105 12.77 4.00ATOM 4643 HD1 PRO 283 7.026 21.734 33.878 1.00 0.00 0.053 0.00 0.00 ATOM4644 HD2 PRO 283 8.720 22.044 33.288 1.00 0.00 0.053 0.00 0.00 ATOM 4645C PRO 283 7.139 18.206 31.914 1.00 0.00 0.396 9.82 4.00 ATOM 4646 O PRO283 5.925 18.392 31.973 1.00 0.00 −0.396 8.17 −17.40 ATOM 4647 CB PRO283 8.110 18.932 34.155 1.00 0.00 −0.106 12.77 4.00 ATOM 4648 HB1 PRO283 8.830 18.161 34.428 1.00 0.00 0.053 0.00 0.00 ATOM 4649 HB2 PRO 2837.138 18.634 34.550 1.00 0.00 0.053 0.00 0.00 ATOM 4650 CG PRO 283 8.53620.324 34.661 1.00 0.00 −0.106 12.77 4.00 ATOM 4651 HG1 PRO 283 9.62420.278 34.700 1.00 0.00 0.053 0.00 0.00 ATOM 4652 HG2 PRO 283 8.06020.415 35.637 1.00 0.00 0.053 0.00 0.00 ATOM 4653 N GLU 284 7.717 17.22031.209 1.00 0.00 −0.650 9.00 −17.40 ATOM 4654 HN GLU 284 8.743 17.16831.142 1.00 0.00 0.440 0.00 0.00 ATOM 4655 CA GLU 284 6.911 16.24630.553 1.00 0.00 0.158 9.40 4.00 ATOM 4656 HA GLU 284 6.049 16.70930.071 1.00 0.00 0.053 0.00 0.00 ATOM 4657 C GLU 284 6.507 15.341 31.6631.00 0.00 0.396 9.82 4.00 ATOM 4658 O GLU 284 7.258 15.212 32.627 1.000.00 −0.396 8.17 −17.40 ATOM 4659 CB GLU 284 7.693 15.389 29.543 1.000.00 −0.106 12.77 4.00 ATOM 4660 HB1 GLU 284 7.097 14.603 29.078 1.000.00 0.053 0.00 0.00 ATOM 4661 HB2 GLU 284 8.549 14.871 29.975 1.00 0.000.053 0.00 0.00 ATOM 4662 CG GLU 284 8.270 16.188 28.370 1.00 0.00−0.106 12.77 4.00 ATOM 4663 HG1 GLU 284 8.929 16.956 28.774 1.00 0.000.053 0.00 0.00 ATOM 4664 HG2 GLU 284 7.439 16.637 27.825 1.00 0.000.053 0.00 0.00 ATOM 4665 CD GLU 284 9.043 15.228 27.479 1.00 0.00 0.3999.82 4.00 ATOM 4666 OE1 GLU 284 9.813 14.397 28.031 1.00 0.00 −0.3968.17 −18.95 ATOM 4667 OE2 GLU 284 8.873 15.311 26.233 1.00 0.00 −0.4278.17 −18.95 ATOM 4669 N VAL 285 5.298 14.742 31.580 1.00 0.00 −0.6509.00 −17.40 ATOM 4670 HN VAL 285 4.682 14.946 30.780 1.00 0.00 0.4400.00 0.00 ATOM 4671 CA VAL 285 4.862 13.823 32.595 1.00 0.00 0.158 9.404.00 ATOM 4672 HA VAL 285 4.025 13.283 32.151 1.00 0.00 0.053 0.00 0.00ATOM 4673 C VAL 285 4.465 14.684 33.762 1.00 0.00 0.396 9.82 4.00 ATOM4674 O VAL 285 4.484 15.910 33.631 1.00 0.00 −0.396 8.17 −17.40 ATOM4675 CB VAL 285 5.970 12.831 32.921 1.00 0.00 −0.053 9.40 4.00 ATOM 4676HB VAL 285 6.838 13.390 33.268 1.00 0.00 0.053 0.00 0.00 ATOM 4677 CG1VAL 285 5.605 11.815 34.008 1.00 0.00 −0.159 16.15 4.00 ATOM 4678 HG1VAL 285 6.448 11.146 34.179 1.00 0.00 0.053 0.00 0.00 ATOM 4679 HG1 VAL285 5.365 12.341 34.932 1.00 0.00 0.053 0.00 0.00 ATOM 4680 HG1 VAL 2854.740 11.233 33.687 1.00 0.00 0.053 0.00 0.00 ATOM 4681 CG2 VAL 2856.353 12.166 31.595 1.00 0.00 −0.159 16.15 4.00 ATOM 4682 HG2 VAL 2857.148 11.440 31.768 1.00 0.00 0.053 0.00 0.00 ATOM 4683 HG2 VAL 2855.483 11.658 31.177 1.00 0.00 0.053 0.00 0.00 ATOM 4684 HG2 VAL 2856.700 12.925 30.894 1.00 0.00 0.053 0.00 0.00 ATOM 4685 N PRO 286 4.08414.157 34.899 1.00 0.00 −0.422 9.00 −17.40 ATOM 4686 CA PRO 286 3.83615.053 35.996 1.00 0.00 0.158 9.40 4.00 ATOM 4687 HA PRO 286 3.23115.901 35.675 1.00 0.00 0.053 0.00 0.00 ATOM 4688 CD PRO 286 3.05913.120 34.898 1.00 0.00 0.105 12.77 4.00 ATOM 4689 HD1 PRO 286 3.41512.216 34.403 1.00 0.00 0.053 0.00 0.00 ATOM 4690 HD2 PRO 286 2.16213.454 34.375 1.00 0.00 0.053 0.00 0.00 ATOM 4691 C PRO 286 5.117 15.58136.551 1.00 0.00 0.396 9.82 4.00 ATOM 4692 O PRO 286 5.099 16.144 37.6441.00 0.00 −0.396 8.17 −17.40 ATOM 4693 CB PRO 286 2.986 14.283 37.0101.00 0.00 −0.106 12.77 4.00 ATOM 4694 HB1 PRO 286 2.060 14.853 37.0911.00 0.00 0.053 0.00 0.00 ATOM 4695 HB2 PRO 286 3.577 14.277 37.925 1.000.00 0.053 0.00 0.00 ATOM 4696 CG PRO 286 2.797 12.888 36.390 1.00 0.00−0.106 12.77 4.00 ATOM 4697 HG1 PRO 286 1.788 12.514 36.569 1.00 0.000.053 0.00 0.00 ATOM 4698 HG2 PRO 286 3.500 12.172 36.816 1.00 0.000.053 0.00 0.00 ATOM 4699 N GLY 287 6.233 15.438 35.808 1.00 0.00 −0.6509.00 −17.40 ATOM 4700 HN GLY 287 6.183 14.942 34.906 1.00 0.00 0.4400.00 0.00 ATOM 4701 CA GLY 287 7.483 15.965 36.254 1.00 0.00 0.105 9.404.00 ATOM 4702 HA1 GLY 287 7.294 16.686 37.049 1.00 0.00 0.053 0.00 0.00ATOM 4703 HA2 GLY 287 7.977 16.451 35.413 1.00 0.00 0.053 0.00 0.00 ATOM4704 C GLY 287 8.319 14.844 36.764 1.00 0.00 0.396 9.82 4.00 ATOM 4705 OGLY 287 9.389 15.088 37.317 1.00 0.00 −0.396 8.17 −17.40 ATOM 4706 N SER288 7.864 13.584 36.607 1.00 0.00 −0.650 9.00 −17.40 ATOM 4707 HN SER288 6.974 13.384 36.127 1.00 0.00 0.440 0.00 0.00 ATOM 4708 CA SER 2888.685 12.537 37.143 1.00 0.00 0.158 9.40 4.00 ATOM 4709 HA SER 288 9.72112.859 37.239 1.00 0.00 0.053 0.00 0.00 ATOM 4710 C SER 288 8.665 11.32136.255 1.00 0.00 0.396 9.82 4.00 ATOM 4711 O SER 288 7.597 10.839 35.8871.00 0.00 −0.396 8.17 −17.40 ATOM 4712 CB SER 288 8.191 12.085 38.5271.00 0.00 0.007 12.77 4.00 ATOM 4713 HB1 SER 288 8.830 11.291 38.9141.00 0.00 0.053 0.00 0.00 ATOM 4714 HB2 SER 288 7.170 11.709 38.458 1.000.00 0.053 0.00 0.00 ATOM 4715 OG SER 288 8.215 13.175 39.437 1.00 0.00−0.537 11.04 −17.40 ATOM 4716 HG SER 288 8.966 13.828 39.171 1.00 0.000.424 0.00 0.00 ATOM 4717 N LEU 289 9.860 10.817 35.854 1.00 0.00 −0.6509.00 −17.40 ATOM 4718 HN LEU 289 10.712 11.361 36.048 1.00 0.00 0.4400.00 0.00 ATOM 4719 CA LEU 289 9.991 9.554 35.168 1.00 0.00 0.158 9.404.00 ATOM 4720 HA LEU 289 9.659 8.740 35.813 1.00 0.00 0.053 0.00 0.00ATOM 4721 C LEU 289 11.425 9.319 34.789 1.00 0.00 0.396 9.82 4.00 ATOM4722 O LEU 289 11.947 10.001 33.911 1.00 0.00 −0.396 8.17 −17.40 ATOM4723 CB LEU 289 9.218 9.423 33.853 1.00 0.00 −0.106 12.77 4.00 ATOM 4724HB1 LEU 289 9.542 10.174 33.133 1.00 0.00 0.053 0.00 0.00 ATOM 4725 HB2LEU 289 8.148 9.553 34.015 1.00 0.00 0.053 0.00 0.00 ATOM 4726 CG LEU289 9.437 8.032 33.220 1.00 0.00 −0.053 9.40 4.00 ATOM 4727 HG LEU 28910.495 7.772 33.186 1.00 0.00 0.053 0.00 0.00 ATOM 4728 CD1 LEU 2898.721 6.938 34.014 1.00 0.00 −0.159 16.15 4.00 ATOM 4729 HD1 LEU 2898.895 5.971 33.541 1.00 0.00 0.053 0.00 0.00 ATOM 4730 HD1 LEU 289 9.1056.917 35.033 1.00 0.00 0.053 0.00 0.00 ATOM 4731 HD1 LEU 289 7.650 7.14334.033 1.00 0.00 0.053 0.00 0.00 ATOM 4732 CD2 LEU 289 9.130 8.01731.712 1.00 0.00 −0.159 16.15 4.00 ATOM 4733 HD2 LEU 289 9.299 7.01531.316 1.00 0.00 0.053 0.00 0.00 ATOM 4734 HD2 LEU 289 8.089 8.29931.549 1.00 0.00 0.053 0.00 0.00 ATOM 4735 HD2 LEU 289 9.782 8.72431.200 1.00 0.00 0.053 0.00 0.00 ATOM 4736 N PRO 290 12.086 8.382 35.4141.00 0.00 −0.422 9.00 −17.40 ATOM 4737 CA PRO 290 13.410 8.034 34.9621.00 0.00 0.158 9.40 4.00 ATOM 4738 HA PRO 290 13.831 8.937 34.520 1.000.00 0.053 0.00 0.00 ATOM 4739 CD PRO 290 11.994 8.312 36.861 1.00 0.000.105 12.77 4.00 ATOM 4740 HD1 PRO 290 11.014 7.875 37.056 1.00 0.000.053 0.00 0.00 ATOM 4741 HD2 PRO 290 12.088 9.345 37.195 1.00 0.000.053 0.00 0.00 ATOM 4742 C PRO 290 13.239 6.940 33.963 1.00 0.00 0.3969.82 4.00 ATOM 4743 O PRO 290 12.116 6.461 33.823 1.00 0.00 −0.396 8.17−17.40 ATOM 4744 CB PRO 290 14.221 7.639 36.196 1.00 0.00 −0.106 12.774.00 ATOM 4745 HB1 PRO 290 14.871 8.494 36.375 1.00 0.00 0.053 0.00 0.00ATOM 4746 HB2 PRO 290 14.747 6.734 35.893 1.00 0.00 0.053 0.00 0.00 ATOM4747 CG PRO 290 13.167 7.415 37.285 1.00 0.00 −0.106 12.77 4.00 ATOM4748 HG1 PRO 290 13.662 7.730 38.203 1.00 0.00 0.053 0.00 0.00 ATOM 4749HG2 PRO 290 12.955 6.347 37.234 1.00 0.00 0.053 0.00 0.00 ATOM 4750 NALA 291 14.317 6.521 33.268 1.00 0.00 −0.650 9.00 −17.40 ATOM 4751 HNALA 291 15.250 6.905 33.473 1.00 0.00 0.440 0.00 0.00 ATOM 4752 CA ALA291 14.151 5.535 32.240 1.00 0.00 0.158 9.40 4.00 ATOM 4753 HA ALA 29113.542 5.937 31.430 1.00 0.00 0.053 0.00 0.00 ATOM 4754 C ALA 291 13.4744.321 32.797 1.00 0.00 0.396 9.82 4.00 ATOM 4755 O ALA 291 12.276 4.13032.602 1.00 0.00 −0.396 8.17 −17.40 ATOM 4756 CB ALA 291 15.488 5.08131.630 1.00 0.00 −0.159 16.15 4.00 ATOM 4757 HB1 ALA 291 15.300 4.33430.857 1.00 0.00 0.053 0.00 0.00 ATOM 4758 HB2 ALA 291 15.997 5.93831.190 1.00 0.00 0.053 0.00 0.00 ATOM 4759 HB3 ALA 291 16.114 4.64732.409 1.00 0.00 0.053 0.00 0.00 ATOM 4760 N SER 292 14.216 3.468 33.5241.00 0.00 −0.650 9.00 −17.40 ATOM 4761 HN SER 292 15.213 3.662 33.6901.00 0.00 0.440 0.00 0.00 ATOM 4762 CA SER 292 13.611 2.285 34.068 1.000.00 0.158 9.40 4.00 ATOM 4763 HA SER 292 12.863 1.912 33.367 1.00 0.000.053 0.00 0.00 ATOM 4764 C SER 292 12.963 2.622 35.369 1.00 0.00 0.3969.82 4.00 ATOM 4765 O SER 292 11.870 2.156 35.688 1.00 0.00 −0.396 8.17−17.40 ATOM 4766 CB SER 292 14.633 1.170 34.344 1.00 0.00 0.007 12.774.00 ATOM 4767 HB1 SER 292 15.193 0.943 33.436 1.00 0.00 0.053 0.00 0.00ATOM 4768 HB2 SER 292 14.120 0.267 34.676 1.00 0.00 0.053 0.00 0.00 ATOM4769 OG SER 292 15.542 1.582 35.355 1.00 0.00 −0.537 11.04 −17.40 ATOM4770 HG SER 292 16.043 2.425 35.043 1.00 0.00 0.424 0.00 0.00 ATOM 4771N HIS 293S 13.652 3.476 36.140 1.00 0.00 −0.650 9.00 −17.40 ATOM 4772 HNHIS 293S 14.495 3.901 35.728 1.00 0.00 0.440 0.00 0.00 ATOM 4773 CA HIS293S 13.324 3.852 37.484 1.00 0.00 0.158 9.40 4.00 ATOM 4774 HA HIS 293S13.243 2.968 38.117 1.00 0.00 0.053 0.00 0.00 ATOM 4775 C HIS 293S12.015 4.583 37.519 1.00 0.00 0.396 9.82 4.00 ATOM 4776 O HIS 293S11.596 5.203 36.543 1.00 0.00 −0.396 8.17 −17.40 ATOM 4777 CB HIS 293S14.434 4.766 38.038 1.00 0.00 −0.106 12.77 4.00 ATOM 4778 HB1 HIS 293S14.443 5.672 37.432 1.00 0.00 0.053 0.00 0.00 ATOM 4779 HB2 HIS 293S15.375 4.222 37.956 1.00 0.00 0.053 0.00 0.00 ATOM 4780 CG HIS 293S14.326 5.212 39.464 1.00 0.00 −0.050 7.26 0.60 ATOM 4781 ND1 HIS 293S15.190 4.835 40.468 1.00 0.00 0.207 9.25 −17.40 ATOM 4782 HD1 HIS 293S15.975 4.173 40.386 1.00 0.00 0.393 0.00 0.00 ATOM 4783 CD2 HIS 293S13.458 6.084 40.036 1.00 0.00 −0.177 10.80 0.60 ATOM 4784 HD2 HIS 293S12.633 6.568 39.512 1.00 0.00 0.127 0.00 0.00 ATOM 4785 CE1 HIS 293S14.806 5.504 41.586 1.00 0.00 −0.227 10.80 0.60 ATOM 4786 HE1 HIS 293S15.306 5.413 42.550 1.00 0.00 0.127 0.00 0.00 ATOM 4787 NE2 HIS 293S13.759 6.275 41.371 1.00 0.00 0.207 9.25 −17.40 ATOM 4788 HE2 HIS 293S13.274 6.883 42.046 1.00 0.00 0.393 0.00 0.00 ATOM 4789 N LYS 294S11.306 4.473 38.662 1.00 0.00 −0.650 9.00 −17.40 ATOM 4790 HN LYS 294S11.627 3.831 39.400 1.00 0.00 0.440 0.00 0.00 ATOM 4791 CA LYS 294S10.112 5.239 38.859 1.00 0.00 0.158 9.40 4.00 ATOM 4792 HA LYS 294S9.881 5.648 37.875 1.00 0.00 0.053 0.00 0.00 ATOM 4793 C LYS 294S 10.4866.267 39.864 1.00 0.00 0.396 9.82 4.00 ATOM 4794 O LYS 294S 10.512 6.00541.063 1.00 0.00 −0.396 8.17 −17.40 ATOM 4795 CB LYS 294S 8.919 4.45039.423 1.00 0.00 −0.106 12.77 4.00 ATOM 4796 HB1 LYS 294S 9.140 4.00840.394 1.00 0.00 0.053 0.00 0.00 ATOM 4797 HB2 LYS 294S 8.621 3.63038.768 1.00 0.00 0.053 0.00 0.00 ATOM 4798 CG LYS 294S 7.682 5.33139.613 1.00 0.00 −0.106 12.77 4.00 ATOM 4799 HG1 LYS 294S 7.842 6.15640.306 1.00 0.00 0.053 0.00 0.00 ATOM 4800 HG2 LYS 294S 6.821 4.78840.004 1.00 0.00 0.053 0.00 0.00 ATOM 4801 CD LYS 294S 7.195 5.98138.314 1.00 0.00 −0.106 12.77 4.00 ATOM 4802 HD1 LYS 294S 7.963 6.67337.968 1.00 0.00 0.053 0.00 0.00 ATOM 4803 HD2 LYS 294S 6.266 6.51138.524 1.00 0.00 0.053 0.00 0.00 ATOM 4804 CE LYS 294S 6.918 4.99137.179 1.00 0.00 0.099 12.77 4.00 ATOM 4805 HE1 LYS 294S 7.544 4.10537.291 1.00 0.00 0.053 0.00 0.00 ATOM 4806 HE2 LYS 294S 7.134 5.45336.216 1.00 0.00 0.053 0.00 0.00 ATOM 4807 NZ LYS 294S 5.498 4.57637.200 1.00 0.00 −0.045 13.25 −39.20 ATOM 4808 HZ1 LYS 294S 5.322 3.91036.433 1.00 0.00 0.280 0.00 0.00 ATOM 4809 HZ2 LYS 294S 5.285 4.12438.100 1.00 0.00 0.280 0.00 0.00 ATOM 4810 HZ3 LYS 294S 4.896 5.40337.080 1.00 0.00 0.280 0.00 0.00 ATOM 4811 N TYR 295 10.808 7.477 39.3811.00 0.00 −0.650 9.00 −17.40 ATOM 4812 HN TYR 295 10.700 7.666 38.3741.00 0.00 0.440 0.00 0.00 ATOM 4813 CA TYR 295 11.298 8.507 40.243 1.000.00 0.158 9.40 4.00 ATOM 4814 HA TYR 295 11.338 8.135 41.267 1.00 0.000.053 0.00 0.00 ATOM 4815 C TYR 295 10.393 9.678 40.178 1.00 0.00 0.3969.82 4.00 ATOM 4816 O TYR 295 9.763 9.936 39.158 1.00 0.00 −0.396 8.17−17.40 ATOM 4817 CB TYR 295 12.711 8.961 39.843 1.00 0.00 −0.106 12.774.00 ATOM 4818 HB1 TYR 295 12.818 8.980 38.758 1.00 0.00 0.053 0.00 0.00ATOM 4819 HB2 TYR 295 13.463 8.283 40.246 1.00 0.00 0.053 0.00 0.00 ATOM4820 CG TYR 295 12.992 10.322 40.358 1.00 0.00 0.000 7.26 0.60 ATOM 4821CD1 TYR 295 13.074 10.580 41.701 1.00 0.00 −0.127 10.80 0.60 ATOM 4822HD1 TYR 295 12.922 9.779 42.425 1.00 0.00 0.127 0.00 0.00 ATOM 4823 CD2TYR 295 13.209 11.341 39.462 1.00 0.00 −0.127 10.80 0.60 ATOM 4824 HD2TYR 295 13.161 11.137 38.392 1.00 0.00 0.127 0.00 0.00 ATOM 4825 CE1 TYR295 13.348 11.855 42.126 1.00 0.00 −0.127 10.80 0.60 ATOM 4826 HE1 TYR295 13.407 12.058 43.195 1.00 0.00 0.127 0.00 0.00 ATOM 4827 CE2 TYR 29513.485 12.611 39.898 1.00 0.00 −0.127 10.80 0.60 ATOM 4828 HE2 TYR 29513.654 13.409 39.175 1.00 0.00 0.127 0.00 0.00 ATOM 4829 CZ TYR 29513.548 12.877 41.238 1.00 0.00 0.026 7.26 0.60 ATOM 4830 OH TYR 29513.830 14.180 41.701 1.00 0.00 −0.451 10.94 −17.40 ATOM 4831 HH TYR 29514.795 14.434 41.446 1.00 0.00 0.424 0.00 0.00 ATOM 4832 N ASP 296P10.284 10.397 41.309 1.00 0.00 −0.650 9.00 −17.40 ATOM 4833 HN ASP 296P10.778 10.091 42.159 1.00 0.00 0.440 0.00 0.00 ATOM 4834 CA ASP 296P9.488 11.581 41.338 1.00 0.00 0.158 9.40 4.00 ATOM 4835 HA ASP 296P9.036 11.731 40.357 1.00 0.00 0.053 0.00 0.00 ATOM 4836 C ASP 296P10.361 12.751 41.681 1.00 0.00 0.396 9.82 4.00 ATOM 4837 O ASP 296P10.888 12.874 42.786 1.00 0.00 −0.396 8.17 −17.40 ATOM 4838 CB ASP 296P8.264 11.481 42.272 1.00 0.00 −0.336 12.77 4.00 ATOM 4839 HB1 ASP 296P7.554 10.747 41.888 1.00 0.00 0.053 0.00 0.00 ATOM 4840 HB2 ASP 296P7.762 12.446 42.342 1.00 0.00 0.053 0.00 0.00 ATOM 4841 CG ASP 296P8.698 11.055 43.666 1.00 0.00 0.297 9.82 4.00 ATOM 4842 OD1 ASP 296P9.913 10.797 43.867 1.00 0.00 −0.534 8.17 −18.95 ATOM 4843 OD2 ASP 296P7.809 10.969 44.553 1.00 0.00 −0.534 8.17 −18.95 ATOM 4844 N LEU 29710.519 13.645 40.683 1.00 0.00 −0.650 9.00 −17.40 ATOM 4845 HN LEU 29710.032 13.446 39.797 1.00 0.00 0.440 0.00 0.00 ATOM 4846 CA LEU 29711.301 14.847 40.740 1.00 0.00 0.158 9.40 4.00 ATOM 4847 HA LEU 29712.305 14.581 41.067 1.00 0.00 0.053 0.00 0.00 ATOM 4848 C LEU 29710.655 15.772 41.710 1.00 0.00 0.396 9.82 4.00 ATOM 4849 O LEU 29711.194 16.843 41.977 1.00 0.00 −0.396 8.17 −17.40 ATOM 4850 CB LEU 29711.307 15.647 39.418 1.00 0.00 −0.106 12.77 4.00 ATOM 4851 HB1 LEU 29711.713 16.634 39.635 1.00 0.00 0.053 0.00 0.00 ATOM 4852 HB2 LEU 29710.276 15.708 39.069 1.00 0.00 0.053 0.00 0.00 ATOM 4853 CG LEU 29712.132 15.086 38.242 1.00 0.00 −0.053 9.40 4.00 ATOM 4854 HG LEU 29711.921 15.624 37.318 1.00 0.00 0.053 0.00 0.00 ATOM 4855 CD1 LEU 29713.641 15.201 38.513 1.00 0.00 −0.159 16.15 4.00 ATOM 4856 HD1 LEU 29714.194 14.797 37.665 1.00 0.00 0.053 0.00 0.00 ATOM 4857 HD1 LEU 29713.906 16.248 38.653 1.00 0.00 0.053 0.00 0.00 ATOM 4858 HD1 LEU 29713.893 14.638 39.412 1.00 0.00 0.053 0.00 0.00 ATOM 4859 CD2 LEU 29711.679 13.675 37.832 1.00 0.00 −0.159 16.15 4.00 ATOM 4860 HD2 LEU 29712.290 13.323 37.000 1.00 0.00 0.053 0.00 0.00 ATOM 4861 HD2 LEU 29711.792 12.996 38.677 1.00 0.00 0.053 0.00 0.00 ATOM 4862 HD2 LEU 29710.632 13.703 37.527 1.00 0.00 0.053 0.00 0.00 ATOM 4863 N SER 298 9.47215.382 42.228 1.00 0.00 −0.650 9.00 −17.40 ATOM 4864 HN SER 298 9.12614.441 41.988 1.00 0.00 0.440 0.00 0.00 ATOM 4865 CA SER 298 8.66516.198 43.093 1.00 0.00 0.158 9.40 4.00 ATOM 4866 HA SER 298 8.13416.961 42.523 1.00 0.00 0.053 0.00 0.00 ATOM 4867 C SER 298 9.507 16.88644.113 1.00 0.00 0.396 9.82 4.00 ATOM 4868 O SER 298 10.597 16.43244.457 1.00 0.00 −0.396 8.17 −17.40 ATOM 4869 CB SER 298 7.571 15.41243.838 1.00 0.00 0.007 12.77 4.00 ATOM 4870 HB1 SER 298 8.023 14.63844.458 1.00 0.00 0.053 0.00 0.00 ATOM 4871 HB2 SER 298 6.896 14.94043.123 1.00 0.00 0.053 0.00 0.00 ATOM 4872 OG SER 298 6.822 16.28744.668 1.00 0.00 −0.537 11.04 −17.40 ATOM 4873 HG SER 298 7.239 17.22844.640 1.00 0.00 0.424 0.00 0.00 ATOM 4874 N APC 299 9.017 18.045 44.5921.00 0.00 −0.650 9.00 −17.40 ATOM 4875 HN APC 299 8.109 18.391 44.2501.00 0.00 0.440 0.00 0.00 ATOM 4876 CA APC 299 9.739 18.802 45.568 1.000.00 −0.072 9.40 4.00 ATOM 4877 HA APC 299 10.795 18.733 45.309 1.000.00 0.053 0.00 0.00 ATOM 4878 C APC 299 9.449 18.176 46.924 1.00 0.000.297 9.82 4.00 ATOM 4879 O APC 299 8.563 17.282 46.985 1.00 0.00 −0.5348.17 −17.40 ATOM 4880 OXT APC 299 10.105 18.587 47.918 1.00 0.00 −0.5340.00 0.00 ATOM 4881 CB APC 299 9.312 20.279 45.642 1.00 0.00 −0.336 0.000.00 ATOM 4882 HB1 APC 299 9.434 20.722 44.653 1.00 0.00 0.053 0.00 0.00ATOM 4883 HB2 APC 299 9.947 20.785 46.369 1.00 0.00 0.053 0.00 0.00 ATOM4884 CG APC 299 7.854 20.337 46.076 1.00 0.00 0.297 0.00 0.00 ATOM 4885OD1 APC 299 7.148 19.302 45.937 1.00 0.00 −0.534 0.00 0.00 ATOM 4886 OD2APC 299 7.426 21.421 46.556 1.00 0.00 −0.534 0.00 0.00 ATOM 4887 MN MET300 1.840 17.834 13.469 1.00 0.00 0.600 12.00 4.00

[0583] TABLE 4 Core 2L mouse model REMARK Produced by MODELLER: 14 Feb.00 09:59:31 1 REMARK MODELLER OBJECTIVE FUNCTION: 4193.6301 ATOM 1 N LEU1 −19.427 −7.161 11.220 1.00 0.53 1SG 2 ATOM 2 CA LEU 1 −18.305 −6.44810.569 1.00 0.53 1SG 3 ATOM 3 CB LEU 1 −18.415 −4.937 10.828 1.00 0.531SG 4 ATOM 4 CG LEU 1 −19.689 −4.304 10.238 1.00 0.53 1SG 5 ATOM 5 CD2LEU 1 −19.844 −4.644 8.747 1.00 0.53 1SG 6 ATOM 6 CD1 LEU 1 −19.746−2.794 10.518 1.00 0.53 1SG 7 ATOM 7 C LEU 1 −17.017 −6.929 11.136 1.000.53 1SG 8 ATOM 8 O LEU 1 −16.764 −8.129 11.231 1.00 0.53 1SG 9 ATOM 9 NALA 2 −16.162 −5.970 11.522 1.00 0.42 1SG 10 ATOM 10 CA ALA 2 −14.877−6.262 12.072 1.00 0.42 1SG 11 ATOM 11 CB ALA 2 −13.863 −6.763 11.0311.00 0.42 1SG 12 ATOM 12 C ALA 2 −14.388 −4.949 12.569 1.00 0.42 1SG 13ATOM 13 O ALA 2 −15.127 −4.211 13.219 1.00 0.42 1SG 14 ATOM 14 N GLY 3−13.108 −4.633 12.315 1.00 0.29 1SG 15 ATOM 15 CA GLY 3 −12.657 −3.33912.717 1.00 0.29 1SG 16 ATOM 16 C GLY 3 −12.084 −2.680 11.508 1.00 0.291SG 17 ATOM 17 O GLY 3 −10.974 −2.996 11.083 1.00 0.29 1SG 18 ATOM 18 NASP 4 −12.840 −1.732 10.924 1.00 0.21 1SG 19 ATOM 19 CA ASP 4 −12.364−1.017 9.779 1.00 0.21 1SG 20 ATOM 20 CB ASP 4 −13.382 −0.974 8.628 1.000.21 1SG 21 ATOM 21 CG ASP 4 −13.663 −2.393 8.171 1.00 0.21 1SG 22 ATOM22 OD1 ASP 4 −13.004 −3.325 8.705 1.00 0.21 1SG 23 ATOM 23 OD2 ASP 4−14.538 −2.568 7.281 1.00 0.21 1SG 24 ATOM 24 C ASP 4 −12.242 0.39610.236 1.00 0.21 1SG 25 ATOM 25 O ASP 4 −13.248 1.083 10.404 1.00 0.211SG 26 ATOM 26 N ASP 5 −11.005 0.876 10.440 1.00 0.32 1SG 27 ATOM 27 CAASP 5 −10.857 2.218 10.911 1.00 0.32 1SG 28 ATOM 28 CB ASP 5 −9.8762.335 12.087 1.00 0.32 1SG 29 ATOM 29 CG ASP 5 −8.527 1.819 11.607 1.000.32 1SG 30 ATOM 30 OD1 ASP 5 −8.474 0.638 11.167 1.00 0.32 1SG 31 ATOM31 OD2 ASP 5 −7.532 2.587 11.680 1.00 0.32 1SG 32 ATOM 32 C ASP 5−10.316 3.038 9.790 1.00 0.32 1SG 33 ATOM 33 O ASP 5 −9.349 2.666 9.1301.00 0.32 1SG 34 ATOM 34 N PRO 6 −10.970 4.133 9.539 1.00 0.45 1SG 35ATOM 35 CA PRO 6 −10.505 5.025 8.516 1.00 0.45 1SG 36 ATOM 36 CD PRO 6−12.416 4.166 9.663 1.00 0.45 1SG 37 ATOM 37 CB PRO 6 −11.725 5.8238.045 1.00 0.45 1SG 38 ATOM 38 CG PRO 6 −12.812 5.537 9.098 1.00 0.451SG 39 ATOM 39 C PRO 6 −9.360 5.857 9.000 1.00 0.45 1SG 40 ATOM 40 O PRO6 −9.355 6.237 10.172 1.00 0.45 1SG 41 ATOM 41 N TYR 7 −8.390 6.1578.111 1.00 0.37 1SG 42 ATOM 42 CA TYR 7 −7.269 6.968 8.484 1.00 0.37 1SG43 ATOM 43 CB TYR 7 −5.912 6.495 7.918 1.00 0.37 1SG 44 ATOM 44 CG TYR 7−5.387 5.275 8.595 1.00 0.37 1SG 45 ATOM 45 CD1 TYR 7 −5.891 4.022 8.3401.00 0.37 1SG 46 ATOM 46 CD2 TYR 7 −4.340 5.400 9.476 1.00 0.37 1SG 47ATOM 47 CE1 TYR 7 −5.365 2.919 8.976 1.00 0.37 1SG 48 ATOM 48 CE2 TYR 7−3.810 4.308 10.115 1.00 0.37 1SG 49 ATOM 49 CZ TYR 7 −4.326 3.062 9.8651.00 0.37 1SG 50 ATOM 50 OH TYR 7 −3.782 1.937 10.520 1.00 0.37 1SG 51ATOM 51 C TYR 7 −7.468 8.296 7.842 1.00 0.37 1SG 52 ATOM 52 O TYR 7−7.844 8.380 6.675 1.00 0.37 1SG 53 ATOM 53 N SER 8 −7.233 9.384 8.5911.00 0.28 1SG 54 ATOM 54 CA SER 8 −7.343 10.663 7.969 1.00 0.28 1SG 55ATOM 55 CB SER 8 −8.300 11.623 8.692 1.00 0.28 1SG 56 ATOM 56 OG SER 8−7.894 11.791 10.040 1.00 0.28 1SG 57 ATOM 57 C SER 8 −5.973 11.2457.992 1.00 0.28 1SG 58 ATOM 58 O SER 8 −5.366 11.390 9.052 1.00 0.28 1SG59 ATOM 59 N ASN 9 −5.431 11.572 6.805 1.00 0.28 1SG 60 ATOM 60 CA ASN 9−4.114 12.126 6.802 1.00 0.28 1SG 61 ATOM 61 CB ASN 9 −3.125 11.4495.842 1.00 0.28 1SG 62 ATOM 62 CG ASN 9 −1.763 12.018 6.210 1.00 0.281SG 63 ATOM 63 OD1 ASN 9 −1.606 12.553 7.304 1.00 0.28 1SG 64 ATOM 64ND2 ASN 9 −0.763 11.917 5.297 1.00 0.28 1SG 65 ATOM 65 C ASN 9 −4.22813.540 6.352 1.00 0.28 1SG 66 ATOM 66 O ASN 9 −5.057 13.870 5.506 1.000.28 1SG 67 ATOM 67 N VAL 10 −3.393 14.425 6.922 1.00 0.36 1SG 68 ATOM68 CA VAL 10 −3.450 15.795 6.515 1.00 0.36 1SG 69 ATOM 69 CB VAL 10−3.572 16.729 7.661 1.00 0.36 1SG 70 ATOM 70 CG1 VAL 10 −4.960 16.4838.276 1.00 0.36 1SG 71 ATOM 71 CG2 VAL 10 −2.398 16.453 8.617 1.00 0.361SG 72 ATOM 72 C VAL 10 −2.199 16.103 5.771 1.00 0.36 1SG 73 ATOM 73 OVAL 10 −1.121 15.615 6.108 1.00 0.36 1SG 74 ATOM 74 N ASN 11 −2.32616.912 4.700 1.00 0.45 1SG 75 ATOM 75 CA ASN 11 −1.195 17.134 3.850 1.000.45 1SG 76 ATOM 76 CB ASN 11 −1.278 16.250 2.593 1.00 0.45 1SG 77 ATOM77 CG ASN 11 −1.890 14.893 2.958 1.00 0.45 1SG 78 ATOM 78 OD1 ASN 11−1.567 14.202 3.922 1.00 0.45 1SG 79 ATOM 79 ND2 ASN 11 −2.877 14.4762.125 1.00 0.45 1SG 80 ATOM 80 C ASN 11 −1.317 18.523 3.301 1.00 0.451SG 81 ATOM 81 O ASN 11 −2.353 19.170 3.449 1.00 0.45 1SG 82 ATOM 82 NCYS 12 −0.241 19.025 2.654 1.00 0.57 1SG 83 ATOM 83 CA CYS 12 −0.35420.284 1.971 1.00 0.57 1SG 84 ATOM 84 CB CYS 12 −0.558 21.547 2.818 1.000.57 1SG 85 ATOM 85 SG CYS 12 −1.361 22.865 1.833 1.00 0.57 1SG 86 ATOM86 C CYS 12 0.912 20.538 1.221 1.00 0.57 1SG 87 ATOM 87 O CYS 12 1.29019.793 0.320 1.00 0.57 1SG 88 ATOM 88 N THR 13 1.565 21.659 1.587 1.000.62 1SG 89 ATOM 89 CA THR 13 2.708 22.231 0.940 1.00 0.62 1SG 90 ATOM90 CB THR 13 3.088 23.556 1.534 1.00 0.62 1SG 91 ATOM 91 OG1 THR 134.136 24.152 0.784 1.00 0.62 1SG 92 ATOM 92 CG2 THR 13 3.526 23.3372.993 1.00 0.62 1SG 93 ATOM 93 C THR 13 3.903 21.346 1.025 1.00 0.62 1SG94 ATOM 94 O THR 13 4.656 21.260 0.057 1.00 0.62 1SG 95 ATOM 95 N LYS 144.106 20.676 2.177 1.00 0.50 1SG 96 ATOM 96 CA LYS 14 5.288 19.884 2.3791.00 0.50 1SG 97 ATOM 97 CB LYS 14 5.243 19.051 3.674 1.00 0.50 1SG 98ATOM 98 CG LYS 14 5.231 19.913 4.937 1.00 0.50 1SG 99 ATOM 99 CD LYS 144.806 19.169 6.205 1.00 0.50 1SG 100 ATOM 100 CE LYS 14 4.802 20.0517.459 1.00 0.50 1SG 101 ATOM 101 NZ LYS 14 3.664 20.999 7.421 1.00 0.501SG 102 ATOM 102 C LYS 14 5.443 18.937 1.239 1.00 0.50 1SG 103 ATOM 103O LYS 14 4.728 17.943 1.131 1.00 0.50 1SG 104 ATOM 104 N ILE 15 6.40019.251 0.346 1.00 0.37 1SG 105 ATOM 105 CA ILE 15 6.649 18.427 −0.7941.00 0.37 1SG 106 ATOM 106 CB ILE 15 6.248 19.060 −2.096 1.00 0.37 1SG107 ATOM 107 CG2 ILE 15 4.742 19.357 −2.026 1.00 0.37 1SG 108 ATOM 108CD1 ILE 15 7.110 20.301 −2.399 1.00 0.37 1SG 109 ATOM 109 CD1 ILE 156.996 21.419 −1.365 1.00 0.37 1SG 110 ATOM 110 C ILE 15 8.126 18.248−0.859 1.00 0.37 1SG 111 ATOM 111 O ILE 15 8.883 19.011 −0.257 1.00 0.371SG 112 ATOM 112 N LEU 16 8.577 17.211 −1.589 1.00 0.25 1SG 113 ATOM 113CA LEU 16 9.984 17.006 −1.728 1.00 0.25 1SG 114 ATOM 114 CB LEU 1610.376 15.539 −1.970 1.00 0.25 1SG 115 ATOM 115 CG LEU 16 11.896 15.349−2.130 1.00 0.25 1SG 116 ATOM 116 CD2 LEU 16 12.229 14.047 −2.863 1.000.25 1SG 117 ATOM 117 CD1 LEU 16 12.628 15.511 −0.783 1.00 0.25 1SG 118ATOM 118 C LEU 16 10.372 17.737 −2.970 1.00 0.25 1SG 119 ATOM 119 O LEU16 9.571 17.863 −3.897 1.00 0.25 1SG 120 ATOM 120 N GLN 17 11.610 18.257−3.015 1.00 0.15 1SG 121 ATOM 121 CA GLN 17 12.006 18.960 −4.196 1.000.15 1SG 122 ATOM 122 CB GLN 17 13.443 19.506 −4.158 1.00 0.15 1SG 123ATOM 123 CG GLN 17 13.832 20.262 −5.433 1.00 0.15 1SG 124 ATOM 124 CDGLN 17 15.267 20.748 −5.284 1.00 0.15 1SG 125 ATOM 125 OE1 GLN 17 15.76921.494 −6.123 1.00 0.15 1SG 126 ATOM 126 NE2 GLN 17 15.946 20.318 −4.1871.00 0.15 1SG 127 ATOM 127 C GLN 17 11.914 17.987 −5.315 1.00 0.15 1SG128 ATOM 128 O GLN 17 12.441 16.880 −5.234 1.00 0.15 1SG 129 ATOM 129 NGLY 18 11.256 18.394 −6.413 1.00 0.11 1SG 130 ATOM 130 CA GLY 18 11.06717.493 −7.506 1.00 0.11 1SG 131 ATOM 131 C GLY 18 9.616 17.146 −7.5511.00 0.11 1SG 132 ATOM 132 O GLY 18 8.818 17.659 −6.770 1.00 0.11 1SG133 ATOM 133 N ASP 19 9.240 16.273 −8.503 1.00 0.22 1SG 134 ATOM 134 CAASP 19 7.870 15.892 −8.670 1.00 0.22 1SG 135 ATOM 135 CB ASP 19 7.64414.943 −9.859 1.00 0.22 1SG 136 ATOM 136 CG ASP 19 7.784 15.761 −11.1351.00 0.22 1SG 137 ATOM 137 OD1 ASP 19 7.873 17.013 −11.026 1.00 0.22 1SG138 ATOM 138 OD2 ASP 19 7.796 15.147 −12.235 1.00 0.22 1SG 139 ATOM 139C ASP 19 7.394 15.200 −7.434 1.00 0.22 1SG 140 ATOM 140 O ASP 19 6.28115.457 −6.979 1.00 0.22 1SG 141 ATOM 141 N PRO 20 8.187 14.346 −6.8511.00 0.45 1SG 142 ATOM 142 CA PRO 20 7.719 13.678 −5.675 1.00 0.45 1SG143 ATOM 143 CD PRO 20 9.098 13.509 −7.616 1.00 0.45 1SG 144 ATOM 144 CBPRO 20 8.717 12.556 −5.405 1.00 0.45 1SG 145 ATOM 145 CG PRO 20 9.22812.201 −6.815 1.00 0.45 1SG 146 ATOM 146 C PRO 20 7.554 14.659 −4.5731.00 0.45 1SG 147 ATOM 147 O PRO 20 8.209 15.701 −4.587 1.00 0.45 1SG148 ATOM 148 N GLU 21 6.656 14.348 −3.623 1.00 0.51 1SG 149 ATOM 149 CAGLU 21 6.390 15.254 −2.557 1.00 0.51 1SG 150 ATOM 150 CB GLU 21 4.88315.468 −2.340 1.00 0.51 1SG 151 ATOM 151 CG GLU 21 4.100 15.798 −3.6201.00 0.51 1SG 152 ATOM 152 CD GLU 21 4.589 17.100 −4.242 1.00 0.51 1SG153 ATOM 153 OE1 GLU 21 5.820 17.365 −4.210 1.00 0.51 1SG 154 ATOM 154OE2 GLU 21 3.726 17.847 −4.775 1.00 0.51 1SG 155 ATOM 155 C GLU 21 6.90614.573 −1.337 1.00 0.51 1SG 156 ATOM 156 O GLU 21 7.130 13.365 −1.3441.00 0.51 1SG 157 ATOM 157 N GLU 22 7.132 15.348 −0.266 1.00 0.41 1SG158 ATOM 158 CA GLU 22 7.587 14.839 0.994 1.00 0.41 1SG 159 ATOM 159 CBGLU 22 7.737 15.966 2.027 1.00 0.41 1SG 160 ATOM 160 CG GLU 22 8.21515.508 3.403 1.00 0.41 1SG 161 ATOM 161 CD GLU 22 8.160 16.712 4.3361.00 0.41 1SG 162 ATOM 162 OE1 GLU 22 8.898 17.700 4.078 1.00 0.41 1SG163 ATOM 163 OE2 GLU 22 7.373 16.660 5.318 1.00 0.41 1SG 164 ATOM 164 CGLU 22 6.502 13.938 1.489 1.00 0.41 1SG 165 ATOM 165 O GLU 22 6.74612.954 2.182 1.00 0.41 1SG 166 ATOM 166 N ILE 23 5.268 14.304 1.117 1.000.36 1SG 167 ATOM 167 CA ILE 23 3.999 13.698 1.408 1.00 0.36 1SG 168ATOM 168 CB ILE 23 2.946 14.434 0.618 1.00 0.36 1SG 169 ATOM 169 CG2 ILE23 1.787 13.497 0.242 1.00 0.36 1SG 170 ATOM 170 CD1 ILE 23 2.603 15.7801.276 1.00 0.36 1SG 171 ATOM 171 CD1 ILE 23 1.745 16.690 0.399 1.00 0.361SG 172 ATOM 172 C ILE 23 3.970 12.294 0.895 1.00 0.36 1SG 173 ATOM 173O ILE 23 3.312 11.432 1.466 1.00 0.36 1SG 174 ATOM 174 N GLN 24 4.61312.054 −0.250 1.00 0.50 1SG 175 ATOM 175 CA GLN 24 4.576 10.793 −0.9341.00 0.50 1SG 176 ATOM 176 CB GLN 24 5.079 10.957 −2.376 1.00 0.50 1SG177 ATOM 177 CG GLN 24 5.079 9.676 −3.202 1.00 0.50 1SG 178 ATOM 178 CDGLN 24 5.600 10.042 −4.585 1.00 0.50 1SG 179 ATOM 179 OE1 GLN 24 5.61411.215 −4.957 1.00 0.50 1SG 180 ATOM 180 NE2 GLN 24 6.031 9.020 −5.3711.00 0.50 1SG 181 ATOM 181 C GLN 24 5.369 9.691 −0.287 1.00 0.50 1SG 182ATOM 182 O GLN 24 4.949 8.537 −0.273 1.00 0.50 1SG 183 ATOM 183 N LYS 256.524 10.033 0.295 1.00 0.63 1SG 184 ATOM 184 CA LYS 25 7.566 9.1300.713 1.00 0.63 1SG 185 ATOM 185 CB LYS 25 8.721 9.912 1.360 1.00 0.631SG 186 ATOM 186 CG LYS 25 9.753 9.049 2.087 1.00 0.63 1SG 187 ATOM 187CD LYS 25 10.963 9.845 2.583 1.00 0.63 1SG 188 ATOM 188 CE LYS 25 11.8569.070 3.555 1.00 0.63 1SG 189 ATOM 189 NZ LYS 25 12.635 8.042 2.831 1.000.63 1SG 190 ATOM 190 C LYS 25 7.182 8.136 1.740 1.00 0.63 1SG 191 ATOM191 O LYS 25 7.672 7.007 1.732 1.00 0.63 1SG 192 ATOM 192 N VAL 26 6.2098.594 2.517 1.00 0.72 1SG 193 ATOM 193 CA VAL 26 5.931 8.426 3.890 1.000.72 1SG 194 ATOM 194 CB VAL 26 5.342 9.718 4.339 1.00 0.72 1SG 195 ATOM195 CG1 VAL 26 6.329 10.841 3.986 1.00 0.72 1SG 196 ATOM 196 CG2 VAL 264.014 9.897 3.584 1.00 0.72 1SG 197 ATOM 197 C VAL 26 4.988 7.410 4.3721.00 0.72 1SG 198 ATOM 198 O VAL 26 4.889 6.279 3.912 1.00 0.72 1SG 199ATOM 199 N LYS 27 4.345 7.863 5.468 1.00 0.83 1SG 200 ATOM 200 CA LYS 273.331 7.177 6.170 1.00 0.83 1SG 201 ATOM 201 CB LYS 27 2.792 7.972 7.3781.00 0.83 1SG 202 ATOM 202 CG LYS 27 2.355 9.408 7.072 1.00 0.83 1SG 203ATOM 203 CD LYS 27 1.078 9.504 6.238 1.00 0.83 1SG 204 ATOM 204 CE LYS27 −0.159 8.955 6.948 1.00 0.83 1SG 205 ATOM 205 NZ LYS 27 −1.337 9.0616.060 1.00 0.83 1SG 206 ATOM 206 C LYS 27 2.257 6.969 5.173 1.00 0.831SG 207 ATOM 207 O LYS 27 1.496 6.013 5.264 1.00 0.83 1SG 208 ATOM 208 NLEU 28 2.139 7.878 4.194 1.00 0.63 1SG 209 ATOM 209 CA LEU 28 1.1417.651 3.201 1.00 0.63 1SG 210 ATOM 210 CB LEU 28 1.104 8.768 2.143 1.000.63 1SG 211 ATOM 211 CG LEU 28 0.147 8.494 0.966 1.00 0.63 1SG 212 ATOM212 CD2 LEU 28 −1.185 7.922 1.473 1.00 0.63 1SG 213 ATOM 213 CD1 LEU 280.781 7.582 −0.099 1.00 0.63 1SG 214 ATOM 214 C LEU 28 1.457 6.379 2.4991.00 0.63 1SG 215 ATOM 215 O LEU 28 0.639 5.462 2.461 1.00 0.63 1SG 216ATOM 216 N GLU 29 2.674 6.262 1.947 1.00 0.27 1SG 217 ATOM 217 CA GLU 292.951 5.071 1.209 1.00 0.27 1SG 218 ATOM 218 CB GLU 29 4.319 5.075 0.5071.00 0.27 1SG 219 ATOM 219 CG GLU 29 5.512 5.078 1.465 1.00 0.27 1SG 220ATOM 220 CD GLU 29 6.740 4.656 0.671 1.00 0.27 1SG 221 ATOM 221 OE1 GLU29 6.608 4.479 −0.569 1.00 0.27 1SG 222 ATOM 222 OE2 GLU 29 7.827 4.5081.293 1.00 0.27 1SG 223 ATOM 223 C GLU 29 2.955 3.923 2.156 1.00 0.271SG 224 ATOM 224 O GLU 29 2.356 2.887 1.889 1.00 0.27 1SG 225 ATOM 225 NILE 30 3.604 4.094 3.319 1.00 0.13 1SG 226 ATOM 226 CA ILE 30 3.7492.981 4.198 1.00 0.13 1SG 227 ATOM 227 CB ILE 30 4.608 3.264 5.400 1.000.13 1SG 228 ATOM 228 CG2 ILE 30 3.914 4.293 6.304 1.00 0.13 1SG 229ATOM 229 CG1 ILE 30 4.949 1.947 6.109 1.00 0.13 1SG 230 ATOM 230 CD1 ILE30 6.073 2.091 7.130 1.00 0.13 1SG 231 ATOM 231 C ILE 30 2.410 2.5074.649 1.00 0.13 1SG 232 ATOM 232 O ILE 30 2.142 1.313 4.609 1.00 0.131SG 233 ATOM 233 N LEU 31 1.528 3.420 5.081 1.00 0.25 1SG 234 ATOM 234CA LEU 31 0.223 3.065 5.544 1.00 0.25 1SG 235 ATOM 235 CB LEU 31 −0.5304.275 6.096 1.00 0.25 1SG 236 ATOM 236 CG LEU 31 0.094 4.845 7.377 1.000.25 1SG 237 ATOM 237 CD2 LEU 31 0.162 3.788 8.491 1.00 0.25 1SG 238ATOM 238 CD1 LEU 31 −0.673 6.088 7.823 1.00 0.25 1SG 239 ATOM 239 C LEU31 −0.587 2.557 4.403 1.00 0.25 1SG 240 ATOM 240 O LEU 31 −1.257 1.5344.518 1.00 0.25 1SG 241 ATOM 241 N THR 32 −0.535 3.258 3.257 1.00. 0.531SG 242 ATOM 242 CA THR 32 −1.352 2.848 2.159 1.00 0.53 1SG 243 ATOM 243CB THR 32 −1.227 3.745 0.953 1.00 0.53 1SG 244 ATOM 244 OG1 THR 32−2.151 3.340 −0.043 1.00 0.53 1SG 245 ATOM 245 CG2 THR 32 0.207 3.7130.393 1.00 0.53 1SG 246 ATOM 246 C THR 32 −0.961 1.455 1.790 1.00 0.531SG 247 ATOM 247 O THR 32 −1.821 0.590 1.639 1.00 0.53 1SG 248 ATOM 248N VAL 33 0.350 1.193 1.639 1.00 0.65 1SG 249 ATOM 249 CA VAL 33 0.769−0.145 1.355 1.00 0.65 1SG 250 ATOM 250 CB VAL 33 0.354 −0.632 −0.0031.00 0.65 1SG 251 ATOM 251 CG1 VAL 33 0.991 0.269 −1.074 1.00 0.65 1SG252 ATOM 252 CG2 VAL 33 0.736 −2.117 −0.126 1.00 0.65 1SG 253 ATOM 253 CVAL 33 2.261 −0.171 1.428 1.00 0.65 1SG 254 ATOM 254 O VAL 33 2.9320.666 0.824 1.00 0.65 1SG 255 ATOM 255 N GLN 34 2.815 −1.156 2.164 1.000.54 1SG 256 ATOM 256 CA GLN 34 4.238 −1.252 2.346 1.00 0.54 1SG 257ATOM 257 CB GLN 34 4.920 0.104 2.615 1.00 0.54 1SG 258 ATOM 258 CG GLN34 6.446 0.039 2.681 1.00 0.54 1SG 259 ATOM 259 CD GLN 34 6.970 0.0231.253 1.00 0.54 1SG 260 ATOM 260 OE1 GLN 34 6.201 0.038 0.293 1.00 0.541SG 261 ATOM 261 NE2 GLN 34 8.322 −0.005 1.106 1.00 0.54 1SG 262 ATOM262 C GLN 34 4.406 −2.038 3.598 1.00 0.54 1SG 263 ATOM 263 O GLN 344.079 −3.221 3.674 1.00 0.54 1SG 264 ATOM 264 N PHE 35 4.928 −1.3494.632 1.00 0.51 1SG 265 ATOM 265 CA PHE 35 5.028 −1.878 5.958 1.00 0.511SG 266 ATOM 266 CB PHE 35 5.692 −0.915 6.956 1.00 0.51 1SG 267 ATOM 267CG PHE 35 7.154 −0.916 6.661 1.00 0.51 1SG 268 ATOM 268 CD1 PHE 35 7.972−1.862 7.234 1.00 0.51 1SG 269 ATOM 269 CD2 PHE 35 7.710 0.016 5.8151.00 0.51 1SG 270 ATOM 270 CE1 PHE 35 9.322 −1.878 6.973 1.00 0.51 1SG271 ATOM 271 CE2 PHE 35 9.060 0.006 5.548 1.00 0.51 1SG 272 ATOM 272 CZPHE 35 9.868 −0.942 6.128 1.00 0.51 1SG 273 ATOM 273 C PHE 35 3.617−2.108 6.361 1.00 0.51 1SG 274 ATOM 274 O PHE 35 3.351 −2.909 7.255 1.000.51 1SG 275 ATOM 275 N LYS 36 2.718 −1.332 5.709 1.00 0.64 1SG 276 ATOM276 CA LYS 36 1.290 −1.422 5.737 1.00 0.64 1SG 277 ATOM 277 CB LYS 360.703 −0.994 4.372 1.00 0.64 1SG 278 ATOM 278 CG LYS 36 −0.802 −1.1464.140 1.00 0.64 1SG 279 ATOM 279 CD LYS 36 −1.280 −2.580 3.894 1.00 0.641SG 280 ATOM 280 CE LYS 36 −0.890 −3.129 2.520 1.00 0.64 1SG 281 ATOM281 NZ LYS 36 −1.381 −4.517 2.370 1.00 0.64 1SG 282 ATOM 282 C LYS 360.952 −2.848 5.970 1.00 0.64 1SG 283 ATOM 283 O LYS 36 0.931 −3.6735.060 1.00 0.64 1SG 284 ATOM 284 N LYS 37 0.757 −3.165 7.255 1.00 0.611SG 285 ATOM 285 CA LYS 37 0.327 −4.452 7.677 1.00 0.61 1SG 286 ATOM 286CB LYS 37 0.355 −4.584 9.210 1.00 0.61 1SG 287 ATOM 287 CG LYS 37 −0.331−5.830 9.774 1.00 0.61 1SG 288 ATOM 288 CD LYS 37 −1.861 −5.790 9.7401.00 0.61 1SG 289 ATOM 289 CE LYS 37 −2.520 −7.061 10.275 1.00 0.61 1SG290 ATOM 290 NZ LYS 37 −3.957 −6.823 10.534 1.00 0.61 1SG 291 ATOM 291 CLYS 37 −1.068 −4.493 7.222 1.00 0.61 1SG 292 ATOM 292 O LYS 37 −1.599−5.568 6.940 1.00 0.61 1SG 293 ATOM 293 N ARG 38 −1.627 −3.260 7.1521.00 0.44 1SG 294 ATOM 294 CA ARG 38 −2.966 −2.877 6.823 1.00 0.44 1SG295 ATOM 295 CB ARG 38 −3.008 −1.557 6.043 1.00 0.44 1SG 296 ATOM 296 CGARG 38 −4.389 −1.079 5.621 1.00 0.44 1SG 297 ATOM 297 CD ARG 38 −4.3520.305 4.976 1.00 0.44 1SG 298 ATOM 298 NE ARG 38 −3.870 1.263 6.010 1.000.44 1SG 299 ATOM 299 CZ ARG 38 −3.673 2.576 5.692 1.00 0.44 1SG 300ATOM 300 NH1 ARG 38 −3.919 3.012 4.422 1.00 0.44 1SG 301 ATOM 301 NH2ARG 38 −3.242 3.452 6.645 1.00 0.44 1SG 302 ATOM 302 C ARG 38 −3.567−3.968 6.037 1.00 0.44 1SG 303 ATOM 303 O ARG 38 −3.204 −4.265 4.8981.00 0.44 1SG 304 ATOM 304 N PRO 39 −4.481 −4.559 6.751 1.00 0.50 1SG305 ATOM 305 CA PRO 39 −5.119 −5.774 6.350 1.00 0.50 1SG 306 ATOM 306 CDPRO 39 −5.313 −3.783 7.656 1.00 0.50 1SG 307 ATOM 307 CB PRO 39 −6.299−5.961 7.302 1.00 0.50 1SG 308 ATOM 308 CG PRO 39 −6.661 −4.519 7.6971.00 0.50 1SG 309 ATOM 309 C PRO 39 −5.558 −5.635 4.946 1.00 0.50 1SG310 ATOM 310 O PRO 39 −5.515 −6.624 4.218 1.00 0.50 1SG 311 ATOM 311 NARG 40 −5.984 −4.429 4.538 1.00 0.60 1SG 312 ATOM 312 CA ARG 40 −6.363−4.353 3.170 1.00 0.60 1SG 313 ATOM 313 CB ARG 40 −7.479 −5.345 2.7941.00 0.60 1SG 314 ATOM 314 CG ARG 40 −8.777 −5.105 3.569 1.00 0.60 1SG315 ATOM 315 CD ARG 40 −9.863 −6.146 3.301 1.00 0.60 1SG 316 ATOM 316 NEARG 40 −9.433 −7.392 3.988 1.00 0.60 1SG 317 ATOM 317 CZ ARG 40 −9.691−7.565 5.317 1.00 0.60 1SG 318 ATOM 318 NH1 ARG 40 −10.410 −6.631 6.0031.00 0.60 1SG 319 ATOM 319 NH2 ARG 40 −9.208 −8.665 5.963 1.00 0.60 1SG320 ATOM 320 C ARG 40 −6.904 −3.002 2.884 1.00 0.60 1SG 321 ATOM 321 OARG 40 −6.544 −1.995 3.493 1.00 0.60 1SG 322 ATOM 322 N TRP 41 −7.826−3.020 1.914 1.00 0.43 1SG 323 ATOM 323 CA TRP 41 −8.566 −1.945 1.3491.00 0.43 1SG 324 ATOM 324 CB TRP 41 −9.575 −2.528 0.342 1.00 0.43 1SG325 ATOM 325 CG TRP 41 −10.581 −1.590 −0.269 1.00 0.43 1SG 326 ATOM 326CD2 TRP 41 −11.307 −1.896 −1.468 1.00 0.43 1SG 327 ATOM 327 CD1 TRP 41−11.005 −0.362 0.138 1.00 0.43 1SG 328 ATOM 328 NE1 TRP 41 −11.947 0.124−0.739 1.00 0.43 1SG 329 ATOM 329 CE2 TRP 41 −12.144 −0.813 −1.732 1.000.43 1SG 330 ATOM 330 CE3 TRP 41 −11.277 −2.993 −2.281 1.00 0.43 1SG 331ATOM 331 CZ2 TRP 41 −12.969 −0.810 −2.821 1.00 0.43 1SG 332 ATOM 332 CZ3TRP 41 −12.110 −2.987 −3.378 1.00 0.43 1SG 333 ATOM 333 CH2 TRP 41−12.939 −1.916 −3.642 1.00 0.43 1SG 334 ATOM 334 C TRP 41 −9.314 −1.3012.460 1.00 0.43 1SG 335 ATOM 335 O TRP 41 −9.489 −0.083 2.474 1.00 0.431SG 336 ATOM 336 N THR 42 −9.758 −2.109 3.439 1.00 0.27 1SG 337 ATOM 337CA THR 42 −10.552 −1.551 4.484 1.00 0.27 1SG 338 ATOM 338 CB THR 42−11.123 −2.589 5.428 1.00 0.27 1SG 339 ATOM 339 OG1 THR 42 −10.132−3.487 5.903 1.00 0.27 1SG 340 ATOM 340 CG2 THR 42 −12.204 −3.378 4.6701.00 0.27 1SG 341 ATOM 341 C THR 42 −9.817 −0.429 5.172 1.00 0.27 1SG342 ATOM 342 O THR 42 −10.444 0.612 5.328 1.00 0.27 1SG 343 ATOM 343 NPRO 43 −8.598 −0.471 5.648 1.00 0.27 1SG 344 ATOM 344 CA PRO 43 −8.0620.793 6.084 1.00 0.27 1SG 345 ATOM 345 CD PRO 43 −8.152 −1.550 6.5111.00 0.27 1SG 346 ATOM 346 CB PRO 43 −7.194 0.508 7.312 1.00 0.27 1SG347 ATOM 347 CG PRO 43 −6.930 −1.001 7.254 1.00 0.27 1SG 348 ATOM 348 CPRO 43 −7.328 1.499 4.978 1.00 0.27 1SG 349 ATOM 349 O PRO 43 −7.0832.698 5.092 1.00 0.27 1SG 350 ATOM 350 N HIS 44 −6.942 0.762 3.918 1.000.25 1SG 351 ATOM 351 CA HIS 44 −6.132 1.260 2.835 1.00 0.25 1SG 352ATOM 352 ND1 HIS 44 −4.061 −0.451 0.149 1.00 0.25 1SG 353 ATOM 353 CGHIS 44 −5.055 0.381 0.620 1.00 0.25 1SG 354 ATOM 354 CB HIS 44 −5.8510.097 1.860 1.00 0.25 1SG 355 ATOM 355 NE2 HIS 44 −4.268 1.190 −1.3331.00 0.25 1SG 356 ATOM 356 CD2 HIS 44 −5.165 1.380 −0.295 1.00 0.25 1SG357 ATOM 357 CE1 HIS 44 −3.628 0.079 −1.021 1.00 0.25 1SG 358 ATOM 358 CHIS 44 −6.835 2.333 2.064 1.00 0.25 1SG 359 ATOM 359 O HIS 44 −6.4393.497 2.084 1.00 0.25 1SG 360 ATOM 360 N ASP 45 −7.942 1.962 1.398 1.000.33 1SG 361 ATOM 361 CA ASP 45 −8.658 2.893 0.572 1.00 0.33 1SG 362ATOM 362 CB ASP 45 −9.729 2.248 −0.317 1.00 0.33 1SG 363 ATOM 363 CG ASP45 −9.018 1.423 −1.380 1.00 0.33 1SG 364 ATOM 364 OD1 ASP 45 −7.7581.425 −1.388 1.00 0.33 1SG 365 ATOM 365 OD2 ASP 45 −9.727 0.785 −2.2031.00 0.33 1SG 366 ATOM 366 C ASP 45 −9.334 3.865 1.466 1.00 0.33 1SG 367ATOM 367 O ASP 45 −9.554 5.023 1.121 1.00 0.33 1SG 368 ATOM 368 N TYR 46−9.658 3.390 2.670 1.00 0.43 1SG 369 ATOM 369 CA TYR 46 −10.351 4.1143.683 1.00 0.43 1SG 370 ATOM 370 CB TYR 46 −10.936 3.248 4.804 1.00 0.431SG 371 ATOM 371 CG TYR 46 −12.193 2.666 4.239 1.00 0.43 1SG 372 ATOM372 CD1 TYR 46 −12.185 1.541 3.443 1.00 0.43 1SG 373 ATOM 373 CD2 TYR 46−13.398 3.283 4.482 1.00 0.43 1SG 374 ATOM 374 CE1 TYR 46 −13.352 1.0262.929 1.00 0.43 1SG 375 ATOM 375 CE2 TYR 46 −14.570 2.776 3.972 1.000.43 1SG 376 ATOM 376 CZ TYR 46 −14.549 1.643 3.197 1.00 0.43 1SG 377ATOM 377 OH TYR 46 −15.749 1.118 2.672 1.00 0.43 1SG 378 ATOM 378 C TYR46 −9.507 5.219 4.216 1.00 0.43 1SG 379 ATOM 379 O TYR 46 −9.760 5.6875.322 1.00 0.43 1SG 380 ATOM 380 N ILE 47 −8.376 5.524 3.542 1.00 0.291SG 381 ATOM 381 CA ILE 47 −7.563 6.632 3.957 1.00 0.29 1SG 382 ATOM 382CB ILE 47 −6.109 6.464 3.608 1.00 0.29 1SG 383 ATOM 383 CG2 ILE 47−5.968 6.366 2.079 1.00 0.29 1SG 384 ATOM 384 CG1 ILE 47 −5.270 7.5784.252 1.00 0.29 1SG 385 ATOM 385 CD1 ILE 47 −3.767 7.320 4.179 1.00 0.291SG 386 ATOM 386 C ILE 47 −8.074 7.894 3.312 1.00 0.29 1SG 387 ATOM 387O ILE 47 −8.163 8.007 2.089 1.00 0.29 1SG 388 ATOM 388 N ASN 48 −8.4458.889 4.145 1.00 0.22 1SG 389 ATOM 389 CA ASN 48 −8.937 10.133 3.6291.00 0.22 1SG 390 ATOM 390 CB ASN 48 −10.188 10.666 4.351 1.00 0.22 1SG391 ATOM 391 CG ASN 48 −10.626 11.938 3.633 1.00 0.22 1SG 392 ATOM 392OD1 ASN 48 −10.066 12.305 2.600 1.00 0.22 1SG 393 ATOM 393 ND2 ASN 48−11.648 12.636 4.196 1.00 0.22 1SG 394 ATOM 394 C ASN 48 −7.866 11.1433.849 1.00 0.22 1SG 395 ATOM 395 O ASN 48 −7.361 11.303 4.959 1.00 0.221SG 396 ATOM 396 N MET 49 −7.485 11.860 2.779 1.00 0.41 1SG 397 ATOM 397CA MET 49 −6.456 12.835 2.936 1.00 0.41 1SG 398 ATOM 398 CB MET 49−5.414 12.776 1.819 1.00 0.41 1SG 399 ATOM 399 CG MET 49 −6.043 12.9770.442 1.00 0.41 1SG 400 ATOM 400 SD MET 49 −4.869 12.918 −0.932 1.000.41 1SG 401 ATOM 401 CE MET 49 −4.060 14.479 −0.491 1.00 0.41 1SG 402ATOM 402 C MET 49 −7.091 14.177 2.845 1.00 0.41 1SG 403 ATOM 403 O MET49 −7.818 14.474 1.898 1.00 0.41 1SG 404 ATOM 404 N THR 50 −6.848 15.0253.856 1.00 0.66 1SG 405 ATOM 405 CA THR 50 −7.361 16.349 3.741 1.00 0.661SG 406 ATOM 406 CB THR 50 −8.058 16.876 4.974 1.00 0.66 1SG 407 ATOM407 OG1 THR 50 −8.710 18.101 4.672 1.00 0.66 1SG 408 ATOM 408 CG2 THR 50−7.045 17.088 6.113 1.00 0.66 1SG 409 ATOM 409 C THR 50 −6.177 17.2023.452 1.00 0.66 1SG 410 ATOM 410 O THR 50 −5.158 17.129 4.137 1.00 0.661SG 411 ATOM 411 N ARG 51 −6.234 17.992 2.371 1.00 0.70 1SG 412 ATOM 412CA ARG 51 −5.102 18.840 2.183 1.00 0.70 1SG 413 ATOM 413 CB ARG 51−3.986 18.257 1.290 1.00 0.70 1SG 414 ATOM 414 CG ARG 51 −4.401 17.889−0.131 1.00 0.70 1SG 415 ATOM 415 CD ARG 51 −3.269 17.272 −0.958 1.000.70 1SG 416 ATOM 416 NE ARG 51 −2.203 18.295 −1.130 1.00 0.70 1SG 417ATOM 417 CZ ARG 51 −0.967 17.929 −1.580 1.00 0.70 1SG 418 ATOM 418 NH1ARG 51 −0.682 16.613 −1.802 1.00 0.70 1SG 419 ATOM 419 NH2 ARG 51 −0.01618.880 −1.812 1.00 0.70 1SG 420 ATOM 420 C ARG 51 −5.563 20.148 1.6421.00 0.70 1SG 421 ATOM 421 O ARG 51 −6.519 20.223 0.871 1.00 0.70 1SG422 ATOM 422 N ASP 52 −4.934 21.239 2.116 1.00 0.47 1SG 423 ATOM 423 CAASP 52 −5.268 22.515 1.562 1.00 0.47 1SG 424 ATOM 424 CB ASP 52 −4.59623.697 2.275 1.00 0.47 1SG 425 ATOM 425 CG ASP 52 −5.019 25.006 1.6141.00 0.47 1SG 426 ATOM 426 OD1 ASP 52 −5.832 24.964 0.652 1.00 0.47 1SG427 ATOM 427 OD2 ASP 52 −4.529 26.073 2.072 1.00 0.47 1SG 428 ATOM 428 CASP 52 −4.740 22.497 0.174 1.00 0.47 1SG 429 ATOM 429 O ASP 52 −5.42522.859 −0.780 1.00 0.47 1SG 430 ATOM 430 N CYS 53 −3.488 22.027 0.0491.00 0.39 1SG 431 ATOM 431 CA CYS 53 −2.795 21.935 −1.192 1.00 0.39 1SG432 ATOM 432 CB CYS 53 −1.301 21.644 −0.981 1.00 0.39 1SG 433 ATOM 433SG CYS 53 −0.469 22.937 −0.005 1.00 0.39 1SG 434 ATOM 434 C CYS 53−3.420 20.771 −1.883 1.00 0.39 1SG 435 ATOM 435 O CYS 53 −4.460 20.293−1.438 1.00 0.39 1SG 436 ATOM 436 N ALA 54 −2.857 20.296 −3.014 1.000.45 1SG 437 ATOM 437 CA ALA 54 −3.514 19.155 −3.584 1.00 0.45 1SG 438ATOM 438 CB ALA 54 −4.714 19.523 −4.473 1.00 0.45 1SG 439 ATOM 439 C ALA54 −2.571 18.363 −4.437 1.00 0.45 1SG 440 ATOM 440 O ALA 54 −1.74418.919 −5.158 1.00 0.45 1SG 441 ATOM 441 N SER 55 −2.662 17.018 −4.3301.00 0.47 1SG 442 ATOM 442 CA SER 55 −1.935 16.114 −5.181 1.00 0.47 1SG443 ATOM 443 CB SER 55 −0.461 16.502 −5.386 1.00 0.47 1SG 444 ATOM 444OG SER 55 0.180 15.560 −6.235 1.00 0.47 1SG 445 ATOM 445 C SER 55 −1.95114.767 −4.524 1.00 0.47 1SG 446 ATOM 446 O SER 55 −1.622 14.654 −3.3451.00 0.47 1SG 447 ATOM 447 N PHE 56 −2.339 13.697 −5.255 1.00 0.54 1SG448 ATOM 448 CA PHE 56 −2.266 12.407 −4.628 1.00 0.54 1SG 449 ATOM 449CB PHE 56 −3.062 12.315 −3.326 1.00 0.54 1SG 450 ATOM 450 CG PHE 56−2.637 11.059 −2.655 1.00 0.54 1SG 451 ATOM 451 CD1 PHE 56 −1.430 11.007−2.000 1.00 0.54 1SG 452 ATOM 452 CD2 PHE 56 −3.440 9.946 −2.666 1.000.54 1SG 453 ATOM 453 CE1 PHE 56 −1.020 9.854 −1.376 1.00 0.54 1SG 454ATOM 454 CE2 PHE 56 −3.032 8.794 −2.043 1.00 0.54 1SG 455 ATOM 455 CZPHE 56 −1.822 8.740 −1.397 1.00 0.54 1SG 456 ATOM 456 C PHE 56 −2.79711.373 −5.572 1.00 0.54 1SG 457 ATOM 457 O PHE 56 −3.527 11.682 −6.5111.00 0.54 1SG 458 ATOM 458 N ILE 57 −2.453 10.096 −5.308 1.00 0.53 1SG459 ATOM 459 CA ILE 57 −2.817 8.999 −6.157 1.00 0.53 1SG 460 ATOM 460 CBILE 57 −1.844 7.851 −5.985 1.00 0.53 1SG 461 ATOM 461 CG2 ILE 57 −2.3057.058 −4.757 1.00 0.53 1SG 462 ATOM 462 CG1 ILE 57 −1.627 6.981 −7.2491.00 0.53 1SG 463 ATOM 463 CD1 ILE 57 −2.737 6.028 −7.687 1.00 0.53 1SG464 ATOM 464 C ILE 57 −4.215 8.590 −5.784 1.00 0.53 1SG 465 ATOM 465 OILE 57 −4.838 9.175 −4.898 1.00 0.53 1SG 466 ATOM 466 N ARG 58 −4.7467.580 −6.492 1.00 0.42 1SG 467 ATOM 467 CA ARG 58 −6.075 7.059 −6.3561.00 0.42 1SG 468 ATOM 468 CB ARG 58 −6.418 5.992 −7.400 1.00 0.42 1SG469 ATOM 469 CG ARG 58 −7.842 5.462 −7.232 1.00 0.42 1SG 470 ATOM 470 CDARG 58 −8.100 4.154 −7.974 1.00 0.42 1SG 471 ATOM 471 NE ARG 58 −9.5273.783 −7.754 1.00 0.42 1SG 472 ATOM 472 CZ ARG 58 −9.889 3.047 −6.6631.00 0.42 1SG 473 ATOM 473 NH1 ARG 58 −8.948 2.675 −5.747 1.00 0.42 1SG474 ATOM 474 NH2 ARG 58 −11.193 2.681 −6.490 1.00 0.42 1SG 475 ATOM 475C ARG 58 −6.247 6.400 −5.029 1.00 0.42 1SG 476 ATOM 476 O ARG 58 −7.3626.335 −4.514 1.00 0.42 1SG 477 ATOM 477 N THR 59 −5.150 5.888 −4.4391.00 0.45 1SG 478 ATOM 478 CA THR 59 −5.271 5.127 −3.229 1.00 0.45 1SG479 ATOM 479 CB THR 59 −3.974 4.660 −2.644 1.00 0.45 1SG 480 ATOM 480OG1 THR 59 −4.250 3.836 −1.524 1.00 0.45 1SG 481 ATOM 481 CG2 THR 59−3.137 5.862 −2.197 1.00 0.45 1SG 482 ATOM 482 C THR 59 −5.976 5.935−2.191 1.00 0.45 1SG 483 ATOM 483 O THR 59 −6.696 5.378 −1.363 1.00 0.451SG 484 ATOM 484 N ARG 60 −5.797 7.267 −2.188 1.00 0.45 1SG 485 ATOM 485CA ARG 60 −6.484 8.028 −1.185 1.00 0.45 1SG 486 ATOM 486 CB ARG 60−5.711 9.224 −0.630 1.00 0.45 1SG 487 ATOM 487 CG ARG 60 −4.651 8.9260.418 1.00 0.45 1SG 488 ATOM 488 CD ARG 60 −4.159 10.241 1.007 1.00 0.451SG 489 ATOM 489 NE ARG 60 −3.114 9.964 2.019 1.00 0.45 1SG 490 ATOM 490CZ ARG 60 −1.991 10.731 1.971 1.00 0.45 1SG 491 ATOM 491 NH1 ARG 60−1.882 11.673 0.989 1.00 0.45 1SG 492 ATOM 492 NH2 ARG 60 −0.997 10.5582.889 1.00 0.45 1SG 493 ATOM 493 C ARG 60 −7.707 8.660 −1.757 1.00 0.451SG 494 ATOM 494 O ARG 60 −7.899 8.727 −2.970 1.00 0.45 1SG 495 ATOM 495N LYS 61 −8.580 9.126 −0.839 1.00 0.33 1SG 496 ATOM 496 CA LYS 61 −9.7569.873 −1.172 1.00 0.33 1SG 497 ATOM 497 CB LYS 61 −11.011 9.454 −0.3861.00 0.33 1SG 498 ATOM 498 CG LYS 61 −12.263 10.243 −0.775 1.00 0.33 1SG499 ATOM 499 CD LYS 61 −13.569 9.598 −0.304 1.00 0.33 1SG 500 ATOM 500CE LYS 61 −13.799 9.697 1.204 1.00 0.33 1SG 501 ATOM 501 NZ LYS 61−15.080 9.047 1.560 1.00 0.33 1SG 502 ATOM 502 C LYS 61 −9.412 11.273−0.788 1.00 0.33 1SG 503 ATOM 503 O LYS 61 −8.806 11.505 0.257 1.00 0.331SG 504 ATOM 504 N TYR 62 −9.789 12.254 −1.626 1.00 0.21 1SG 505 ATOM505 CA TYR 62 −9.333 13.586 −1.365 1.00 0.21 1SG 506 ATOM 506 CB TYR 62−8.678 14.212 −2.607 1.00 0.21 1SG 507 ATOM 507 CG TYR 62 −8.374 15.636−2.319 1.00 0.21 1SG 508 ATOM 508 CD1 TYR 62 −7.349 15.981 −1.470 1.000.21 1SG 509 ATOM 509 CD2 TYR 62 −9.109 16.628 −2.922 1.00 0.21 1SG 510ATOM 510 CE1 TYR 62 −7.074 17.303 −1.216 1.00 0.21 1SG 511 ATOM 511 CE2TYR 62 −8.834 17.948 −2.669 1.00 0.21 1SG 512 ATOM 512 CZ TYR 62 −7.81818.289 −1.813 1.00 0.21 1SG 513 ATOM 513 OH TYR 62 −7.537 19.647 −1.5521.00 0.21 1SG 514 ATOM 514 C TYR 62 −10.454 14.471 −0.920 1.00 0.21 1SG515 ATOM 515 O TYR 62 −11.584 14.364 −1.395 1.00 0.21 1SG 516 ATOM 516 NILE 63 −10.142 15.353 0.053 1.00 0.16 1SG 517 ATOM 517 CA ILE 63 −11.04616.352 0.539 1.00 0.16 1SG 518 ATOM 518 CB ILE 63 −11.435 16.219 1.9801.00 0.16 1SG 519 ATOM 519 CG2 ILE 63 −10.161 16.194 2.838 1.00 0.16 1SG520 ATOM 520 CG1 ILE 63 −12.405 17.361 2.327 1.00 0.16 1SG 521 ATOM 521CD1 ILE 63 −12.897 17.348 3.769 1.00 0.16 1SG 522 ATOM 522 C ILE 63−10.323 17.651 0.425 1.00 0.16 1SG 523 ATOM 523 O ILE 63 −9.105 17.7030.586 1.00 0.16 1SG 524 ATOM 524 N VAL 64 −11.061 18.749 0.166 1.00 0.251SG 525 ATOM 525 CA VAL 64 −10.413 20.009 −0.067 1.00 0.25 1SG 526 ATOM526 CB VAL 64 −11.025 20.801 −1.188 1.00 0.25 1SG 527 ATOM 527 CG1 VAL64 −10.926 20.008 −2.499 1.00 0.25 1SG 528 ATOM 528 CG2 VAL 64 −12.46721.161 −0.789 1.00 0.25 1SG 529 ATOM 529 C VAL 64 −10.570 20.889 1.1281.00 0.25 1SG 530 ATOM 530 O VAL 64 −11.565 20.817 1.849 1.00 0.25 1SG531 ATOM 531 N GLU 65 −9.551 21.735 1.386 1.00 0.36 1SG 532 ATOM 532 CAGLU 65 −9.719 22.722 2.410 1.00 0.36 1SG 533 ATOM 533 CB GLU 65 −8.76522.614 3.618 1.00 0.36 1SG 534 ATOM 534 CG GLU 65 −7.397 23.253 3.4591.00 0.36 1SG 535 ATOM 535 CD GLU 65 −7.531 24.695 3.926 1.00 0.36 1SG536 ATOM 536 OE1 GLU 65 −8.656 25.078 4.343 1.00 0.36 1SG 537 ATOM 537OE2 GLU 65 −6.514 25.436 3.877 1.00 0.36 1SG 538 ATOM 538 C GLU 65−9.557 24.032 1.696 1.00 0.36 1SG 539 ATOM 539 O GLU 65 −8.958 24.0850.623 1.00 0.36 1SG 540 ATOM 540 N PRO 66 −10.116 25.085 2.218 1.00 0.391SG 541 ATOM 541 CA PRO 66 −10.056 26.332 1.502 1.00 0.39 1SG 542 ATOM542 CD PRO 66 −11.364 24.950 2.952 1.00 0.39 1SG 543 ATOM 543 CB PRO 66−11.117 27.229 2.135 1.00 0.39 1SG 544 ATOM 544 CG PRO 66 −12.167 26.2272.648 1.00 0.39 1SG 545 ATOM 545 C PRO 66 −8.696 26.951 1.417 1.00 0.391SG 546 ATOM 546 O PRO 66 −7.954 26.931 2.396 1.00 0.39 1SG 547 ATOM 547N LEU 67 −8.375 27.522 0.238 1.00 0.38 1SG 548 ATOM 548 CA LEU 67 −7.11628.143 −0.060 1.00 0.38 1SG 549 ATOM 549 CB LEU 67 −6.974 28.526 −1.5431.00 0.38 1SG 550 ATOM 550 CG LEU 67 −6.937 27.318 −2.495 1.00 0.38 1SG551 ATOM 551 CD2 LEU 67 −6.539 27.743 −3.917 1.00 0.38 1SG 552 ATOM 552CD1 LEU 67 −8.255 26.530 −2.457 1.00 0.38 1SG 553 ATOM 553 C LEU 67−6.956 29.405 0.725 1.00 0.38 1SG 554 ATOM 554 O LEU 67 −5.840 29.7451.121 1.00 0.38 1SG 555 ATOM 555 N THR 68 −8.076 30.122 0.960 1.00 0.391SG 556 ATOM 556 CA THR 68 −8.082 31.412 1.595 1.00 0.39 1SG 557 ATOM557 CB THR 68 −9.449 31.859 2.022 1.00 0.39 1SG 558 ATOM 558 OG1 THR 68−10.314 31.934 0.898 1.00 0.39 1SG 559 ATOM 559 CG2 THR 68 −9.329 33.2402.690 1.00 0.39 1SG 560 ATOM 560 C THR 68 −7.212 31.390 2.807 1.00 0.391SG 561 ATOM 561 O THR 68 −7.142 30.398 3.530 1.00 0.39 1SG 562 ATOM 562N LYS 69 −6.502 32.510 3.039 1.00 0.50 1SG 563 ATOM 563 CA LYS 69 −5.58432.594 4.132 1.00 0.50 1SG 564 ATOM 564 CB LYS 69 −4.195 33.095 3.7081.00 0.50 1SG 565 ATOM 565 CG LYS 69 −4.231 34.436 2.976 1.00 0.50 1SG566 ATOM 566 CD LYS 69 −2.844 35.034 2.745 1.00 0.50 1SG 567 ATOM 567 CELYS 69 −2.082 35.323 4.039 1.00 0.50 1SG 568 ATOM 568 NZ LYS 69 −0.75235.895 3.726 1.00 0.50 1SG 569 ATOM 569 C LYS 69 −6.151 33.531 5.1421.00 0.50 1SG 570 ATOM 570 O LYS 69 −7.116 34.244 4.874 1.00 0.50 1SG571 ATOM 571 N GLU 70 −5.577 33.518 6.360 1.00 0.55 1SG 572 ATOM 572 CAGLU 70 −6.080 34.357 7.404 1.00 0.55 1SG 573 ATOM 573 CB GLU 70 −6.46333.584 8.670 1.00 0.55 1SG 574 ATOM 574 CG GLU 70 −5.259 32.891 9.2991.00 0.55 1SG 575 ATOM 575 CD GLU 70 −4.849 31.719 8.417 1.00 0.55 1SG576 ATOM 576 OE1 GLU 70 −5.723 30.855 8.138 1.00 0.55 1SG 577 ATOM 577OE2 GLU 70 −3.657 31.675 8.010 1.00 0.55 1SG 578 ATOM 578 C GLU 70−5.000 35.317 7.786 1.00 0.55 1SG 579 ATOM 579 O GLU 70 −3.816 35.0607.572 1.00 0.55 1SG 580 ATOM 580 N GLU 71 −5.399 36.469 8.357 1.00 0.601SG 581 ATOM 581 CA GLU 71 −4.441 37.456 8.759 1.00 0.60 1SG 582 ATOM582 CB GLU 71 −4.957 38.894 8.560 1.00 0.60 1SG 583 ATOM 583 CG GLU 71−3.971 39.984 8.978 1.00 0.60 1SG 584 ATOM 584 CD GLU 71 −4.245 40.32810.436 1.00 0.60 1SG 585 ATOM 585 OE1 GLU 71 −5.384 40.061 10.903 1.000.60 1SG 586 ATOM 586 OE2 GLU 71 −3.321 40.867 11.100 1.00 0.60 1SG 587ATOM 587 C GLU 71 −4.169 37.243 10.214 1.00 0.60 1SG 588 ATOM 588 O GLU71 −5.081 37.278 11.039 1.00 0.60 1SG 589 ATOM 589 N VAL 72 −2.88637.002 10.562 1.00 0.56 1SG 590 ATOM 590 CA VAL 72 −2.527 36.744 11.9271.00 0.56 1SG 591 ATOM 591 CB VAL 72 −2.053 35.340 12.162 1.00 0.56 1SG592 ATOM 592 CG1 VAL 72 −3.211 34.375 11.859 1.00 0.56 1SG 593 ATOM 593CG2 VAL 72 −0.798 35.099 11.305 1.00 0.56 1SG 594 ATOM 594 C VAL 72−1.393 37.644 12.280 1.00 0.56 1SG 595 ATOM 595 O VAL 72 −0.968 38.46911.471 1.00 0.56 1SG 596 ATOM 596 N GLY 73 −0.914 37.570 13.540 1.000.39 1SG 597 ATOM 597 CA GLY 73 0.167 38.459 13.815 1.00 0.39 1SG 598ATOM 598 C GLY 73 1.369 38.081 13.002 1.00 0.39 1SG 599 ATOM 599 O GLY73 1.603 38.667 11.945 1.00 0.39 1SG 600 ATOM 600 N PHE 74 2.217 37.15013.514 1.00 0.50 1SG 601 ATOM 601 CA PHE 74 3.345 36.764 12.711 1.000.50 1SG 602 ATOM 602 CB PHE 74 4.681 36.948 13.454 1.00 0.50 1SG 603ATOM 603 CG PHE 74 4.757 38.408 13.727 1.00 0.50 1SG 604 ATOM 604 CD1PHE 74 5.213 39.276 12.762 1.00 0.50 1SG 605 ATOM 605 CD2 PHE 74 4.35838.908 14.944 1.00 0.50 1SG 606 ATOM 606 CE1 PHE 74 5.278 40.625 13.0131.00 0.50 1SG 607 ATOM 607 CE2 PHE 74 4.421 40.257 15.200 1.00 0.50 1SG608 ATOM 608 CZ PHE 74 4.882 41.118 14.233 1.00 0.50 1SG 609 ATOM 609 CPHE 74 3.298 35.425 12.011 1.00 0.50 1SG 610 ATOM 610 O PHE 74 3.28835.370 10.781 1.00 0.50 1SG 611 ATOM 611 N PRO 75 3.196 34.315 12.7251.00 0.80 1SG 612 ATOM 612 CA PRO 75 3.364 33.070 12.022 1.00 0.80 1SG613 ATOM 613 CD PRO 75 3.655 34.200 14.104 1.00 0.80 1SG 614 ATOM 614 CBPRO 75 3.718 32.011 13.063 1.00 0.80 1SG 615 ATOM 615 CG PRO 75 4.33432.823 14.211 1.00 0.80 1SG 616 ATOM 616 C PRO 75 2.150 32.717 11.2541.00 0.80 1SG 617 ATOM 617 O PRO 75 1.125 32.458 11.880 1.00 0.80 1SG618 ATOM 618 N ILE 76 2.234 32.647 9.915 1.00 0.70 1SG 619 ATOM 619 CAILE 76 1.044 32.274 9.222 1.00 0.70 1SG 620 ATOM 620 CB ILE 76 1.03532.590 7.747 1.00 0.70 1SG 621 ATOM 621 CG2 ILE 76 1.365 34.082 7.6171.00 0.70 1SG 622 ATOM 622 CG1 ILE 76 1.963 31.692 6.918 1.00 0.70 1SG623 ATOM 623 CD1 ILE 76 1.317 30.358 6.539 1.00 0.70 1SG 624 ATOM 624 CILE 76 0.885 30.804 9.409 1.00 0.70 1SG 625 ATOM 625 O ILE 76 −0.22630.289 9.492 1.00 0.70 1SG 626 ATOM 626 N ALA 77 2.029 30.097 9.491 1.000.38 1SG 627 ATOM 627 CA ALA 77 2.066 28.668 9.543 1.00 0.38 1SG 628ATOM 628 CB ALA 77 3.502 28.130 9.604 1.00 0.38 1SG 629 ATOM 629 C ALA77 1.328 28.175 10.746 1.00 0.38 1SG 630 ATOM 630 O ALA 77 0.573 27.21010.655 1.00 0.38 1SG 631 ATOM 631 N TYR 78 1.515 28.815 11.914 1.00 0.361SG 632 ATOM 632 CA TYR 78 0.842 28.328 13.083 1.00 0.36 1SG 633 ATOM633 CB TYR 78 1.199 29.078 14.381 1.00 0.36 1SG 634 ATOM 634 CG TYR 782.569 28.665 14.790 1.00 0.36 1SG 635 ATOM 635 CD1 TYR 78 2.798 27.36515.163 1.00 0.36 1SG 636 ATOM 636 CD2 TYR 78 3.610 29.559 14.843 1.000.36 1SG 637 ATOM 637 CE1 TYR 78 4.048 26.950 15.553 1.00 0.36 1SG 638ATOM 638 CE2 TYR 78 4.865 29.151 15.234 1.00 0.36 1SG 639 ATOM 639 CZTYR 78 5.088 27.843 15.587 1.00 0.36 1SG 640 ATOM 640 OH TYR 78 6.37327.421 15.988 1.00 0.36 1SG 641 ATOM 641 C TYR 78 −0.634 28.450 12.9021.00 0.36 1SG 642 ATOM 642 O TYR 78 −1.397 27.564 13.275 1.00 0.36 1SG643 ATOM 643 N SER 79 −1.088 29.569 12.330 1.00 0.51 1SG 644 ATOM 644 CASER 79 −2.493 29.770 12.165 1.00 0.51 1SG 645 ATOM 645 CB SER 79 −2.78731.130 11.543 1.00 0.51 1SG 646 ATOM 646 OG SER 79 −4.134 31.135 11.1221.00 0.51 1SG 647 ATOM 647 C SER 79 −3.031 28.744 11.228 1.00 0.51 1SG648 ATOM 648 O SER 79 −4.072 28.134 11.470 1.00 0.51 1SG 649 ATOM 649 NILE 80 −2.294 28.521 10.132 1.00 0.54 1SG 650 ATOM 650 CA ILE 80 −2.69427.616 9.106 1.00 0.54 1SG 651 ATOM 651 CB ILE 80 −1.720 27.599 7.9601.00 0.54 1SG 652 ATOM 652 CG2 ILE 80 −2.023 26.385 7.094 1.00 0.54 1SG653 ATOM 653 CG1 ILE 80 −1.814 28.886 7.138 1.00 0.54 1SG 654 ATOM 654CD1 ILE 80 −3.149 29.018 6.403 1.00 0.54 1SG 655 ATOM 655 C ILE 80−2.784 26.245 9.685 1.00 0.54 1SG 656 ATOM 656 O ILE 80 −3.611 25.4499.245 1.00 0.54 1SG 657 ATOM 657 N VAL 81 −1.946 25.920 10.689 1.00 0.321SG 658 ATOM 658 CA VAL 81 −1.958 24.555 11.127 1.00 0.32 1SG 659 ATOM659 CB VAL 81 −0.915 24.212 12.176 1.00 0.32 1SG 660 ATOM 660 CG1 VAL 810.488 24.528 11.638 1.00 0.32 1SG 661 ATOM 661 CG2 VAL 81 −1.237 24.85113.532 1.00 0.32 1SG 662 ATOM 662 C VAL 81 −3.320 24.192 11.644 1.000.32 1SG 663 ATOM 663 O VAL 81 −3.908 23.205 11.203 1.00 0.32 1SG 664ATOM 664 N VAL 82 −3.879 24.980 12.579 1.00 0.20 1SG 665 ATOM 665 CA VAL82 −5.184 24.663 13.083 1.00 0.20 1SG 666 ATOM 666 CB VAL 82 −5.52325.414 14.337 1.00 0.20 1SG 667 ATOM 667 CG1 VAL 82 −6.940 25.010 14.7791.00 0.20 1SG 668 ATOM 668 CG2 VAL 82 −4.439 25.124 15.389 1.00 0.20 1SG669 ATOM 669 C VAL 82 −6.237 24.996 12.069 1.00 0.20 1SG 670 ATOM 670 OVAL 82 −7.108 24.179 11.777 1.00 0.20 1SG 671 ATOM 671 N HIS 83 −6.16426.214 11.492 1.00 0.32 1SG 672 ATOM 672 CA HIS 83 −7.207 26.704 10.6311.00 0.32 1SG 673 ATOM 673 ND1 HIS 83 −9.124 29.371 9.924 1.00 0.32 1SG674 ATOM 674 CG HIS 83 −8.013 28.780 9.366 1.00 0.32 1SG 675 ATOM 675 CBHIS 83 −6.914 28.143 10.164 1.00 0.32 1SG 676 ATOM 676 NE2 HIS 83 −9.32429.599 7.721 1.00 0.32 1SG 677 ATOM 677 CD2 HIS 83 −8.152 28.927 8.0191.00 0.32 1SG 678 ATOM 678 CE1 HIS 83 −9.873 29.844 8.897 1.00 0.32 1SG679 ATOM 679 C HIS 83 −7.336 25.854 9.406 1.00 0.32 1SG 680 ATOM 680 OHIS 83 −8.373 25.240 9.164 1.00 0.32 1SG 681 ATOM 681 N HIS 84 −6.25225.801 8.615 1.00 0.48 1SG 682 ATOM 682 CA HIS 84 −6.134 25.060 7.3951.00 0.48 1SG 683 ATOM 683 ND1 HIS 84 −3.928 23.140 6.017 1.00 0.48 1SG684 ATOM 684 CG HIS 84 −4.061 24.501 5.844 1.00 0.48 1SG 685 ATOM 685 CBHIS 84 −4.776 25.429 6.781 1.00 0.48 1SG 686 ATOM 686 NE2 HIS 84 −2.64123.684 4.299 1.00 0.48 1SG 687 ATOM 687 CD2 HIS 84 −3.273 24.813 4.7821.00 0.48 1SG 688 ATOM 688 CE1 HIS 84 −3.069 22.703 5.067 1.00 0.48 1SG689 ATOM 689 C HIS 84 −6.171 23.611 7.700 1.00 0.48 1SG 690 ATOM 690 OHIS 84 −7.056 22.898 7.231 1.00 0.48 1SG 691 ATOM 691 N LYS 85 −5.31523.214 8.658 1.00 0.70 1SG 692 ATOM 692 CA LYS 85 −4.965 21.865 8.9861.00 0.70 1SG 693 ATOM 693 CB LYS 85 −5.778 20.746 8.305 1.00 0.70 1SG694 ATOM 694 CG LYS 85 −7.238 20.612 8.731 1.00 0.70 1SG 695 ATOM 695 CDLYS 85 −8.038 19.730 7.768 1.00 0.70 1SG 696 ATOM 696 CE LYS 85 −8.06220.262 6.331 1.00 0.70 1SG 697 ATOM 697 NZ LYS 85 −6.762 20.015 5.6691.00 0.70 1SG 698 ATOM 698 C LYS 85 −3.566 21.597 8.533 1.00 0.70 1SG699 ATOM 699 O LYS 85 −3.254 20.431 8.287 1.00 0.70 1SG 700 ATOM 700 NILE 86 −2.670 22.614 8.401 1.00 0.79 1SG 701 ATOM 701 CA ILE 86 −1.35722.107 8.108 1.00 0.79 1SG 702 ATOM 702 CB ILE 86 −0.171 22.959 7.6811.00 0.79 1SG 703 ATOM 703 CG2 ILE 86 −0.665 23.831 6.528 1.00 0.79 1SG704 ATOM 704 CG1 ILE 86 0.516 23.800 8.759 1.00 0.79 1SG 705 ATOM 705CD1 ILE 86 0.035 25.233 8.825 1.00 0.79 1SG 706 ATOM 706 C ILE 86 −0.94321.393 9.347 1.00 0.79 1SG 707 ATOM 707 O ILE 86 −0.136 20.468 9.2921.00 0.79 1SG 708 ATOM 708 N GLU 87 −1.440 21.849 10.515 1.00 0.83 1SG709 ATOM 709 CA GLU 87 −1.245 21.012 11.657 1.00 0.83 1SG 710 ATOM 710CB GLU 87 −1.816 21.545 12.980 1.00 0.83 1SG 711 ATOM 711 CG GLU 87−1.377 20.722 14.192 1.00 0.83 1SG 712 ATOM 712 CD GLU 87 0.072 21.08214.488 1.00 0.83 1SG 713 ATOM 713 OE1 GLU 87 0.321 22.243 14.909 1.000.83 1SG 714 ATOM 714 OE2 GLU 87 0.950 20.200 14.290 1.00 0.83 1SG 715ATOM 715 C GLU 87 −2.070 19.812 11.340 1.00 0.83 1SG 716 ATOM 716 O GLU87 −1.541 18.702 11.325 1.00 0.83 1SG 717 ATOM 717 N MET 88 −3.32820.078 10.882 1.00 0.87 1SG 718 ATOM 718 CA MET 88 −4.371 19.128 10.5451.00 0.87 1SG 719 ATOM 719 CB MET 88 −3.981 17.658 10.775 1.00 0.87 1SG720 ATOM 720 CG MET 88 −4.215 17.164 12.207 1.00 0.87 1SG 721 ATOM 721SD MET 88 −3.273 18.005 13.509 1.00 0.87 1SG 722 ATOM 722 CE MET 88−4.540 17.810 14.790 1.00 0.87 1SG 723 ATOM 723 C MET 88 −5.603 19.24011.404 1.00 0.87 1SG 724 ATOM 724 O MET 88 −6.488 18.392 11.300 1.000.87 1SG 725 ATOM 725 N LEU 89 −5.726 20.260 12.265 1.00 0.60 1SG 726ATOM 726 CA LEU 89 −6.818 20.234 13.204 1.00 0.60 1SG 727 ATOM 727 CBLEU 89 −6.617 21.276 14.316 1.00 0.60 1SG 728 ATOM 728 CG LEU 89 −7.84521.450 15.223 1.00 0.60 1SG 729 ATOM 729 CD2 LEU 89 −7.602 22.549 16.2661.00 0.60 1SG 730 ATOM 730 CD1 LEU 89 −8.270 20.122 15.859 1.00 0.60 1SG731 ATOM 731 C LEU 89 −8.254 20.386 12.738 1.00 0.60 1SG 732 ATOM 732 OLEU 89 −9.027 19.429 12.788 1.00 0.60 1SG 733 ATOM 733 N ASP 90 −8.63121.585 12.247 1.00 0.52 1SG 734 ATOM 734 CA ASP 90 −10.026 21.965 12.1671.00 0.52 1SG 735 ATOM 735 CB ASP 90 −10.171 23.479 11.880 1.00 0.52 1SG736 ATOM 736 CG ASP 90 −11.615 23.965 12.048 1.00 0.52 1SG 737 ATOM 737OD1 ASP 90 −12.533 23.464 11.346 1.00 0.52 1SG 738 ATOM 738 OD2 ASP 90−11.811 24.869 12.905 1.00 0.52 1SG 739 ATOM 739 C ASP 90 −10.920 21.26811.190 1.00 0.52 1SG 740 ATOM 740 O ASP 90 −11.811 20.512 11.579 1.000.52 1SG 741 ATOM 741 N ARG 91 −10.698 21.499 9.886 1.00 0.73 1SG 742ATOM 742 CA ARG 91 −11.706 21.082 8.956 1.00 0.73 1SG 743 ATOM 743 CBARG 91 −11.714 21.849 7.622 1.00 0.73 1SG 744 ATOM 744 CG ARG 91 −10.36521.999 6.943 1.00 0.73 1SG 745 ATOM 745 CD ARG 91 −9.805 23.403 7.1751.00 0.73 1SG 746 ATOM 746 NE ARG 91 −10.783 24.363 6.584 1.00 0.73 1SG747 ATOM 747 CZ ARG 91 −11.829 24.845 7.319 1.00 0.73 1SG 748 ATOM 748NH1 ARG 91 −11.961 24.515 8.637 1.00 0.73 1SG 749 ATOM 749 NH2 ARG 91−12.750 25.663 6.730 1.00 0.73 1SG 750 ATOM 750 C ARG 91 −11.829 19.6108.745 1.00 0.73 1SG 751 ATOM 751 O ARG 91 −12.942 19.108 8.609 1.00 0.731SG 752 ATOM 752 N LEU 92 −10.717 18.863 8.718 1.00 0.67 1SG 753 ATOM753 CA LEU 92 −10.848 17.471 8.388 1.00 0.67 1SG 754 ATOM 754 CB LEU 92−9.473 16.764 8.255 1.00 0.67 1SG 755 ATOM 755 CG LEU 92 −9.446 15.2917.745 1.00 0.67 1SG 756 ATOM 756 CD2 LEU 92 −10.298 14.308 8.567 1.000.67 1SG 757 ATOM 757 CD1 LEU 92 −8.000 14.778 7.675 1.00 0.67 1SG 758ATOM 758 C LEU 92 −11.655 16.746 9.421 1.00 0.67 1SG 759 ATOM 759 O LEU92 −12.578 16.008 9.080 1.00 0.67 1SG 760 ATOM 760 N LEU 93 −11.34616.935 10.714 1.00 0.51 1SG 761 ATOM 761 CA LEU 93 −12.019 16.139 11.7041.00 0.51 1SG 762 ATOM 762 CB LEU 93 −11.492 16.378 13.129 1.00 0.51 1SG763 ATOM 763 CG LEU 93 −12.004 15.357 14.164 1.00 0.51 1SG 764 ATOM 764CD2 LEU 93 −11.578 13.930 13.779 1.00 0.51 1SG 765 ATOM 765 CD1 LEU 93−13.515 15.482 14.409 1.00 0.51 1SG 766 ATOM 766 C LEU 93 −13.460 16.51211.649 1.00 0.51 1SG 767 ATOM 767 O LEU 93 −14.353 15.679 11.803 1.000.51 1SG 768 ATOM 768 N ARG 94 −13.686 17.803 11.374 1.00 0.33 1SG 769ATOM 769 CA ARG 94 −14.955 18.453 11.288 1.00 0.33 1SG 770 ATOM 770 CBARG 94 −14.735 19.916 10.857 1.00 0.33 1SG 771 ATOM 771 CG ARG 94−15.968 20.808 10.723 1.00 0.33 1SG 772 ATOM 772 CD ARG 94 −15.57322.223 10.289 1.00 0.33 1SG 773 ATOM 773 NE ARG 94 −16.806 23.050 10.1891.00 0.33 1SG 774 ATOM 774 CZ ARG 94 −16.697 24.361 9.825 1.00 0.33 1SG775 ATOM 775 NH1 ARG 94 −15.470 24.879 9.521 1.00 0.33 1SG 776 ATOM 776NH2 ARG 94 −17.808 25.152 9.771 1.00 0.33 1SG 777 ATOM 777 C ARG 94−15.725 17.754 10.218 1.00 0.33 1SG 778 ATOM 778 O ARG 94 −16.951 17.66810.270 1.00 0.33 1SG 779 ATOM 779 N ALA 95 −15.002 17.210 9.225 1.000.24 1SG 780 ATOM 780 CA ALA 95 −15.635 16.568 8.115 1.00 0.24 1SG 781ATOM 781 CB ALA 95 −14.629 15.896 7.164 1.00 0.24 1SG 782 ATOM 782 C ALA95 −16.544 15.505 8.632 1.00 0.24 1SG 783 ATOM 783 O ALA 95 −17.65415.341 8.127 1.00 0.24 1SG 784 ATOM 784 N ILE 96 −16.124 14.739 9.6511.00 0.33 1SG 785 ATOM 785 CA ILE 96 −17.059 13.732 10.033 1.00 0.33 1SG786 ATOM 786 CB ILE 96 −16.529 12.351 9.764 1.00 0.33 1SG 787 ATOM 787CG2 ILE 96 −15.239 12.114 10.571 1.00 0.33 1SG 788 ATOM 788 CG1 ILE 96−17.638 11.317 9.968 1.00 0.33 1SG 789 ATOM 789 CD1 ILE 96 −17.326 9.9859.301 1.00 0.33 1SG 790 ATOM 790 C ILE 96 −17.490 13.884 11.468 1.000.33 1SG 791 ATOM 791 O ILE 96 −16.997 13.200 12.363 1.00 0.33 1SG 792ATOM 792 N TYR 97 −18.492 14.761 11.704 1.00 0.42 1SG 793 ATOM 793 CATYR 97 −19.083 14.956 13.003 1.00 0.42 1SG 794 ATOM 794 CB TYR 97−19.934 16.232 13.152 1.00 0.42 1SG 795 ATOM 795 CG TYR 97 −19.02217.374 13.433 1.00 0.42 1SG 796 ATOM 796 CD1 TYR 97 −18.576 17.57014.719 1.00 0.42 1SG 797 ATOM 797 CD2 TYR 97 −18.623 18.246 12.447 1.000.42 1SG 798 ATOM 798 CE1 TYR 97 −17.736 18.611 15.025 1.00 0.42 1SG 799ATOM 799 CE2 TYR 97 −17.781 19.292 12.748 1.00 0.42 1SG 800 ATOM 800 CZTYR 97 −17.336 19.475 14.037 1.00 0.42 1SG 801 ATOM 801 OH TYR 97−16.473 20.546 14.349 1.00 0.42 1SG 802 ATOM 802 C TYR 97 −19.984 13.79613.192 1.00 0.42 1SG 803 ATOM 803 O TYR 97 −19.498 12.665 13.146 1.000.42 1SG 804 ATOM 804 N MET 98 −21.280 14.065 13.499 1.00 0.44 1SG 805ATOM 805 CA MET 98 −22.257 13.013 13.521 1.00 0.44 1SG 806 ATOM 806 CBMET 98 −23.709 13.517 13.518 1.00 0.44 1SG 807 ATOM 807 CG MET 98−24.085 14.333 14.754 1.00 0.44 1SG 808 ATOM 808 SD MET 98 −25.79014.962 14.738 1.00 0.44 1SG 809 ATOM 809 CE MET 98 −25.509 16.132 13.3771.00 0.44 1SG 810 ATOM 810 C MET 98 −22.001 12.390 12.201 1.00 0.44 1SG811 ATOM 811 O MET 98 −22.235 12.994 11.154 1.00 0.44 1SG 812 ATOM 812 NPRO 99 −21.541 11.170 12.328 1.00 0.57 1SG 813 ATOM 813 CA PRO 99−20.819 10.492 11.284 1.00 0.57 1SG 814 ATOM 814 CD PRO 99 −22.32510.235 13.120 1.00 0.57 1SG 815 ATOM 815 CB PRO 99 −21.042 8.994 11.4941.00 0.57 1SG 816 ATOM 816 CG PRO 99 −22.343 8.930 12.308 1.00 0.57 1SG817 ATOM 817 C PRO 99 −21.050 10.922 9.886 1.00 0.57 1SG 818 ATOM 818 OPRO 99 −20.293 11.782 9.440 1.00 0.57 1SG 819 ATOM 819 N GLN 100 −22.09110.386 9.231 1.00 0.74 1SG 820 ATOM 820 CA GLN 100 −22.443 10.634 7.8631.00 0.74 1SG 821 ATOM 821 CB GLN 100 −21.501 11.545 7.014 1.00 0.74 1SG822 ATOM 822 CG GLN 100 −20.039 11.116 6.801 1.00 0.74 1SG 823 ATOM 823CD GLN 100 −19.407 12.101 5.827 1.00 0.74 1SG 824 ATOM 824 OE1 GLN 100−20.034 13.081 5.428 1.00 0.74 1SG 825 ATOM 825 NE2 GLN 100 −18.13311.835 5.432 1.00 0.74 1SG 826 ATOM 826 C GLN 100 −22.590 9.285 7.2371.00 0.74 1SG 827 ATOM 827 O GLN 100 −23.454 8.504 7.632 1.00 0.74 1SG828 ATOM 828 N ASN 101 −21.748 8.978 6.235 1.00 0.64 1SG 829 ATOM 829 CAASN 101 −21.812 7.741 5.520 1.00 0.64 1SG 830 ATOM 830 CB ASN 101−20.990 7.759 4.223 1.00 0.64 1SG 831 ATOM 831 CG ASN 101 −21.649 8.7353.264 1.00 0.64 1SG 832 ATOM 832 OD1 ASN 101 −22.847 8.656 2.994 1.000.64 1SG 833 ATOM 833 ND2 ASN 101 −20.841 9.693 2.737 1.00 0.64 1SG 834ATOM 834 C ASN 101 −21.271 6.619 6.349 1.00 0.64 1SG 835 ATOM 835 O ASN101 −21.974 5.646 6.606 1.00 0.64 1SG 836 ATOM 836 N PHE 102 −19.9936.692 6.770 1.00 0.51 1SG 837 ATOM 837 CA PHE 102 −19.463 5.589 7.5221.00 0.51 1SG 838 ATOM 838 CB PHE 102 −18.801 4.520 6.639 1.00 0.51 1SG839 ATOM 839 CG PHE 102 −17.828 5.246 5.785 1.00 0.51 1SG 840 ATOM 840CD1 PHE 102 −16.599 5.625 6.272 1.00 0.51 1SG 841 ATOM 841 CD2 PHE 102−18.161 5.549 4.485 1.00 0.51 1SG 842 ATOM 842 CE1 PHE 102 −15.712 6.3015.470 1.00 0.51 1SG 843 ATOM 843 CE2 PHE 102 −17.278 6.225 3.679 1.000.51 1SG 844 ATOM 844 CZ PHE 102 −16.052 6.602 4.173 1.00 0.51 1SG 845ATOM 845 C PHE 102 −18.459 6.081 8.514 1.00 0.51 1SG 846 ATOM 846 O PHE102 −17.972 7.202 8.389 1.00 0.51 1SG 847 ATOM 847 N TYR 103 −18.1515.195 9.496 1.00 0.53 1SG 848 ATOM 848 CA TYR 103 −17.251 5.222 10.6301.00 0.53 1SG 849 ATOM 849 CB TYR 103 −15.866 4.623 10.320 1.00 0.53 1SG850 ATOM 850 CG TYR 103 −16.093 3.232 9.830 1.00 0.53 1SG 851 ATOM 851CD1 TYR 103 −16.310 2.178 10.690 1.00 0.53 1SG 852 ATOM 852 CD2 TYR 103−16.088 2.989 8.479 1.00 0.53 1SG 853 ATOM 853 CE1 TYR 103 −16.519 0.90710.203 1.00 0.53 1SG 854 ATOM 854 CE2 TYR 103 −16.296 1.723 7.984 1.000.53 1SG 855 ATOM 855 CZ TYR 103 −16.513 0.677 8.848 1.00 0.53 1SG 856ATOM 856 OH TYR 103 −16.728 −0.624 8.344 1.00 0.53 1SG 857 ATOM 857 CTYR 103 −17.058 6.567 11.297 1.00 0.53 1SG 858 ATOM 858 O TYR 103−17.052 7.627 10.676 1.00 0.53 1SG 859 ATOM 859 N CYS 104 −17.145 6.55112.644 1.00 0.50 1SG 860 ATOM 860 CA CYS 104 −16.819 7.632 13.536 1.000.50 1SG 861 ATOM 861 CB CYS 104 −17.822 7.738 14.694 1.00 0.50 1SG 862ATOM 862 SG CYS 104 −19.503 8.092 14.099 1.00 0.50 1SG 863 ATOM 863 CCYS 104 −15.470 7.451 14.138 1.00 0.50 1SG 864 ATOM 864 O CYS 104−14.842 8.406 14.595 1.00 0.50 1SG 865 ATOM 865 N ILE 105 −15.044 6.17914.255 1.00 0.45 1SG 866 ATOM 866 CA ILE 105 −13.774 5.908 14.846 1.000.45 1SG 867 ATOM 867 CB ILE 105 −13.540 4.449 15.163 1.00 0.45 1SG 868ATOM 868 CG2 ILE 105 −14.560 4.048 16.241 1.00 0.45 1SG 869 ATOM 869 CG1ILE 105 −13.586 3.557 13.908 1.00 0.45 1SG 870 ATOM 870 CD1 ILE 105−14.934 3.567 13.188 1.00 0.45 1SG 871 ATOM 871 C ILE 105 −12.803 6.36913.828 1.00 0.45 1SG 872 ATOM 872 O ILE 105 −12.762 5.868 12.706 1.000.45 1SG 873 ATOM 873 N HIS 106 −12.005 7.381 14.192 1.00 0.41 1SG 874ATOM 874 CA HIS 106 −11.206 7.949 13.162 1.00 0.41 1SG 875 ATOM 875 ND1HIS 106 −11.648 11.288 11.241 1.00 0.41 1SG 876 ATOM 876 CG HIS 106−11.357 9.986 11.584 1.00 0.41 1SG 877 ATOM 877 CB HIS 106 −11.561 9.43612.966 1.00 0.41 1SG 878 ATOM 878 NE2 HIS 106 −10.957 10.283 9.382 1.000.41 1SG 879 ATOM 879 CD2 HIS 106 −10.935 9.386 10.437 1.00 0.41 1SG 880ATOM 880 CE1 HIS 106 −11.392 11.411 9.914 1.00 0.41 1SG 881 ATOM 881 CHIS 106 −9.791 7.840 13.617 1.00 0.41 1SG 882 ATOM 882 O HIS 106 −9.5087.979 14.806 1.00 0.41 1SG 883 ATOM 883 N VAL 107 −8.863 7.517 12.6961.00 0.39 1SG 884 ATOM 884 CA VAL 107 −7.500 7.538 13.116 1.00 0.39 1SG885 ATOM 885 CB VAL 107 −6.697 6.298 12.823 1.00 0.39 1SG 886 ATOM 886CG1 VAL 107 −7.382 5.137 13.548 1.00 0.39 1SG 887 ATOM 887 CG2 VAL 107−6.540 6.083 11.316 1.00 0.39 1SG 888 ATOM 888 C VAL 107 −6.909 8.71012.423 1.00 0.39 1SG 889 ATOM 889 O VAL 107 −6.886 8.792 11.195 1.000.39 1SG 890 ATOM 890 N ASP 108 −6.434 9.683 13.211 1.00 0.45 1SG 891ATOM 891 CA ASP 108 −5.947 10.856 12.573 1.00 0.45 1SG 892 ATOM 892 CBASP 108 −6.210 12.150 13.366 1.00 0.45 1SG 893 ATOM 893 CG ASP 108−5.892 13.356 12.484 1.00 0.45 1SG 894 ATOM 894 OD1 ASP 108 −4.83113.344 11.804 1.00 0.45 1SG 895 ATOM 895 OD2 ASP 108 −6.719 14.30712.474 1.00 0.45 1SG 896 ATOM 896 C ASP 108 −4.486 10.696 12.428 1.000.45 1SG 897 ATOM 897 O ASP 108 −3.749 10.617 13.410 1.00 0.45 1SG 898ATOM 898 N ARG 109 −4.030 10.622 11.171 1.00 0.73 1SG 899 ATOM 899 CAARG 109 −2.625 10.544 11.002 1.00 0.73 1SG 900 ATOM 900 CB ARG 109−2.201 10.097 9.596 1.00 0.73 1SG 901 ATOM 901 CG ARG 109 −2.812 8.7529.208 1.00 0.73 1SG 902 ATOM 902 CD ARG 109 −2.709 7.704 10.316 1.000.73 1SG 903 ATOM 903 NE ARG 109 −1.301 7.234 10.374 1.00 0.73 1SG 904ATOM 904 CZ ARG 109 −0.967 6.214 11.214 1.00 0.73 1SG 905 ATOM 905 NH1ARG 109 −1.907 5.654 12.029 1.00 0.73 1SG 906 ATOM 906 NH2 ARG 109 0.3195.765 11.253 1.00 0.73 1SG 907 ATOM 907 C ARG 109 −2.155 11.939 11.1921.00 0.73 1SG 908 ATOM 908 O ARG 109 −1.921 12.670 10.229 1.00 0.73 1SG909 ATOM 909 N LYS 110 −2.009 12.339 12.471 1.00 0.81 1SG 910 ATOM 910CA LYS 110 −1.458 13.619 12.787 1.00 0.81 1SG 911 ATOM 911 CB LYS 110−1.392 13.928 14.291 1.00 0.81 1SG 912 ATOM 912 CG LYS 110 −1.306 15.42914.591 1.00 0.81 1SG 913 ATOM 913 CD LYS 110 −0.134 16.139 13.909 1.000.81 1SG 914 ATOM 914 CE LYS 110 0.994 16.538 14.860 1.00 0.81 1SG 915ATOM 915 NZ LYS 110 0.617 17.762 15.601 1.00 0.81 1SG 916 ATOM 916 C LYS110 −0.076 13.456 12.286 1.00 0.81 1SG 917 ATOM 917 O LYS 110 0.58914.415 11.900 1.00 0.81 1SG 918 ATOM 918 N ALA 111 0.379 12.187 12.3531.00 0.55 1SG 919 ATOM 919 CA ALA 111 1.579 11.749 11.729 1.00 0.55 1SG920 ATOM 920 CB ALA 111 1.916 10.295 12.093 1.00 0.55 1SG 921 ATOM 921 CALA 111 1.251 11.791 10.278 1.00 0.55 1SG 922 ATOM 922 O ALA 111 1.12110.765 9.614 1.00 0.55 1SG 923 ATOM 923 N GLU 112 1.165 13.029 9.7711.00 0.50 1SG 924 ATOM 924 CA GLU 112 0.719 13.402 8.472 1.00 0.50 1SG925 ATOM 925 CB GLU 112 0.336 14.891 8.416 1.00 0.50 1SG 926 ATOM 926 CGGLU 112 1.495 15.819 8.795 1.00 0.50 1SG 927 ATOM 927 CD GLU 112 0.96917.238 8.980 1.00 0.50 1SG 928 ATOM 928 OE1 GLU 112 0.045 17.637 8.2251.00 0.50 1SG 929 ATOM 929 OE2 GLU 112 1.484 17.942 9.890 1.00 0.50 1SG930 ATOM 930 C GLU 112 1.789 13.167 7.468 1.00 0.50 1SG 931 ATOM 931 OGLU 112 2.560 12.213 7.553 1.00 0.50 1SG 932 ATOM 932 N GLU 113 1.80814.060 6.465 1.00 0.55 1SG 933 ATOM 933 CA GLU 113 2.669 14.011 5.3231.00 0.55 1SG 934 ATOM 934 CB GLU 113 2.374 15.023 4.227 1.00 0.55 1SG935 ATOM 935 CG GLU 113 1.061 14.729 3.548 1.00 0.55 1SG 936 ATOM 936 CDGLU 113 0.977 13.280 3.035 1.00 0.55 1SG 937 ATOM 937 OE1 GLU 113 1.86412.424 3.295 1.00 0.55 1SG 938 ATOM 938 OE2 GLU 113 −0.011 13.017 2.3041.00 0.55 1SG 939 ATOM 939 C GLU 113 4.085 14.213 5.670 1.00 0.55 1SG940 ATOM 940 O GLU 113 4.957 13.891 4.867 1.00 0.55 1SG 941 ATOM 941 NSER 114 4.353 14.731 6.872 1.00 0.40 1SG 942 ATOM 942 CA SER 114 5.67115.130 7.261 1.00 0.40 1SG 943 ATOM 943 CB SER 114 5.772 15.523 8.7421.00 0.40 1SG 944 ATOM 944 OG SER 114 4.977 16.670 9.003 1.00 0.40 1SG945 ATOM 945 C SER 114 6.656 14.035 7.014 1.00 0.40 1SG 946 ATOM 946 OSER 114 7.842 14.330 6.875 1.00 0.40 1SG 947 ATOM 947 N PHE 115 6.17812.777 6.884 1.00 0.35 1SG 948 ATOM 948 CA PHE 115 6.947 11.570 6.7751.00 0.35 1SG 949 ATOM 949 CB PHE 115 8.421 11.735 6.316 1.00 0.35 1SG950 ATOM 950 CG PHE 115 9.075 10.399 6.154 1.00 0.35 1SG 951 ATOM 951CD1 PHE 115 8.741 9.572 5.106 1.00 0.35 1SG 952 ATOM 952 CD2 PHE 11510.050 9.982 7.032 1.00 0.35 1SG 953 ATOM 953 CE1 PHE 115 9.343 8.3454.951 1.00 0.35 1SG 954 ATOM 954 CE2 PHE 115 10.657 8.757 6.885 1.000.35 1SG 955 ATOM 955 CZ PHE 115 10.301 7.934 5.844 1.00 0.35 1SG 956ATOM 956 C PHE 115 6.899 10.992 8.132 1.00 0.35 1SG 957 ATOM 957 O PHE115 7.816 10.313 8.589 1.00 0.35 1SG 958 ATOM 958 N LEU 116 5.782 11.2988.822 1.00 0.37 1SG 959 ATOM 959 CA LEU 116 5.544 10.654 10.067 1.000.37 1SG 960 ATOM 960 CB LEU 116 4.407 11.272 10.902 1.00 0.37 1SG 961ATOM 961 CG LEU 116 4.493 12.792 11.148 1.00 0.37 1SG 962 ATOM 962 CD2LEU 116 3.957 13.206 12.532 1.00 0.37 1SG 963 ATOM 963 CD1 LEU 116 3.92313.586 9.973 1.00 0.37 1SG 964 ATOM 964 C LEU 116 5.089 9.301 9.644 1.000.37 1SG 965 ATOM 965 O LEU 116 3.901 8.976 9.683 1.00 0.37 1SG 966 ATOM966 N ALA 117 6.063 8.482 9.211 1.00 0.22 1SG 967 ATOM 967 CA ALA 1175.788 7.186 8.683 1.00 0.22 1SG 968 ATOM 968 CB ALA 117 6.989 6.5467.966 1.00 0.22 1SG 969 ATOM 969 C ALA 117 5.419 6.313 9.819 1.00 0.221SG 970 ATOM 970 O ALA 117 6.055 6.328 10.871 1.00 0.22 1SG 971 ATOM 971N ALA 118 4.349 5.530 9.623 1.00 0.10 1SG 972 ATOM 972 CA ALA 118 3.9264.645 10.652 1.00 0.10 1SG 973 ATOM 973 CB ALA 118 2.503 4.106 10.4591.00 0.10 1SG 974 ATOM 974 C ALA 118 4.827 3.465 10.609 1.00 0.10 1SG975 ATOM 975 O ALA 118 5.423 3.154 9.578 1.00 0.10 1SG 976 ATOM 976 NVAL 119 4.971 2.800 11.766 1.00 0.20 1SG 977 ATOM 977 CA VAL 119 5.7331.594 11.832 1.00 0.20 1SG 978 ATOM 978 CB VAL 119 6.080 1.225 13.2531.00 0.20 1SG 979 ATOM 979 CG1 VAL 119 6.908 −0.072 13.273 1.00 0.20 1SG980 ATOM 980 CG2 VAL 119 6.798 2.425 13.897 1.00 0.20 1SG 981 ATOM 981 CVAL 119 4.826 0.557 11.245 1.00 0.20 1SG 982 ATOM 982 O VAL 119 3.6680.851 10.954 1.00 0.20 1SG 983 ATOM 983 N GLN 120 5.323 −0.668 11.0181.00 0.30 1SG 984 ATOM 984 CA GLN 120 4.474 −1.676 10.449 1.00 0.30 1SG985 ATOM 985 CB GLN 120 5.189 −2.997 10.120 1.00 0.30 1SG 986 ATOM 986CG GLN 120 5.730 −3.766 11.323 1.00 0.30 1SG 987 ATOM 987 CD GLN 1206.374 −5.030 10.767 1.00 0.30 1SG 988 ATOM 988 OE1 GLN 120 6.717 −5.95811.495 1.00 0.30 1SG 989 ATOM 989 NE2 GLN 120 6.542 −5.075 9.418 1.000.30 1SG 990 ATOM 990 C GLN 120 3.379 −1.966 11.425 1.00 0.30 1SG 991ATOM 991 O GLN 120 2.252 −2.278 11.046 1.00 0.30 1SG 992 ATOM 992 N GLY121 3.716 −1.856 12.719 1.00 0.31 1SG 993 ATOM 993 CA GLY 121 2.877−2.119 13.852 1.00 0.31 1SG 994 ATOM 994 C GLY 121 1.769 −1.115 13.9681.00 0.31 1SG 995 ATOM 995 O GLY 121 0.868 −1.299 14.785 1.00 0.31 1SG996 ATOM 996 N ILE 122 1.824 −0.003 13.208 1.00 0.30 1SG 997 ATOM 997 CAILE 122 0.878 1.061 13.410 1.00 0.30 1SG 998 ATOM 998 CB ILE 122 1.0042.172 12.395 1.00 0.30 1SG 999 ATOM 999 CG2 ILE 122 0.808 1.587 10.9861.00 0.30 1SG 1000 ATOM 1000 CD1 ILE 122 0.031 3.319 12.718 1.00 0.301SG 1001 ATOM 1001 CD1 ILE 122 0.394 4.119 13.965 1.00 0.30 1SG 1002ATOM 1002 C ILE 122 −0.541 0.577 13.368 1.00 0.30 1SG 1003 ATOM 1003 OILE 122 −1.292 0.842 14.303 1.00 0.30 1SG 1004 ATOM 1004 N ALA 123−0.951 −0.164 12.323 1.00 0.20 1SG 1005 ATOM 1005 CA ALA 123 −2.324−0.578 12.220 1.00 0.20 1SG 1006 ATOM 1006 CB ALA 123 −2.625 −1.33410.914 1.00 0.20 1SG 1007 ATOM 1007 C ALA 123 −2.657 −1.496 13.350 1.000.20 1SG 1008 ATOM 1008 O ALA 123 −3.709 −1.374 13.976 1.00 0.20 1SG1009 ATOM 1009 N SER 124 −1.743 −2.427 13.662 1.00 0.09 1SG 1010 ATOM1010 CA SER 124 −2.020 −3.408 14.668 1.00 0.09 1SG 1011 ATOM 1011 CB SER124 −0.859 −4.394 14.888 1.00 0.09 1SG 1012 ATOM 1012 OG SER 124 0.265−3.721 15.435 1.00 0.09 1SG 1013 ATOM 1013 C SER 124 −2.271 −2.70815.963 1.00 0.09 1SG 1014 ATOM 1014 O SER 124 −3.147 −3.101 16.731 1.000.09 1SG 1015 ATOM 1015 N CYS 125 −1.510 −1.637 16.238 1.00 0.18 1SG1016 ATOM 1016 CA CYS 125 −1.648 −0.965 17.493 1.00 0.18 1SG 1017 ATOM1017 CB CYS 125 −0.674 0.215 17.642 1.00 0.18 1SG 1018 ATOM 1018 SG CYS125 1.064 −0.317 17.651 1.00 0.18 1SG 1019 ATOM 1019 C CYS 125 −3.035−0.414 17.620 1.00 0.18 1SG 1020 ATOM 1020 O CYS 125 −3.662 −0.53018.671 1.00 0.18 1SG 1021 ATOM 1021 N PHE 126 −3.553 0.198 16.541 1.000.34 1SG 1022 ATOM 1022 CA PHE 126 −4.844 0.829 16.558 1.00 0.34 1SG1023 ATOM 1023 CB PHE 126 −5.172 1.468 15.200 1.00 0.34 1SG 1024 ATOM1024 CG PHE 126 −4.375 2.715 15.062 1.00 0.34 1SG 1025 ATOM 1025 CD1 PHE126 −3.022 2.723 15.271 1.00 0.34 1SG 1026 ATOM 1026 CD2 PHE 126 −4.9763.880 14.674 1.00 0.34 1SG 1027 ATOM 1027 CE1 PHE 126 −2.298 3.87815.128 1.00 0.34 1SG 1028 ATOM 1028 CE2 PHE 126 −4.258 5.042 14.525 1.000.34 1SG 1029 ATOM 1029 CZ PHE 126 −2.907 5.048 14.758 1.00 0.34 1SG1030 ATOM 1030 C PHE 126 −5.910 −0.183 16.810 1.00 0.34 1SG 1031 ATOM1031 O PHE 126 −6.773 0.009 17.664 1.00 0.34 1SG 1032 ATOM 1032 N ASP127 −5.856 −1.306 16.075 1.00 0.35 1SG 1033 ATOM 1033 CA ASP 127 −6.876−2.307 16.158 1.00 0.35 1SG 1034 ATOM 1034 CB ASP 127 −6.632 −3.47915.192 1.00 0.35 1SG 1035 ATOM 1035 CG ASP 127 −6.797 −2.949 13.775 1.000.35 1SG 1036 ATOM 1036 OD1 ASP 127 −7.430 −1.871 13.619 1.00 0.35 1SG1037 ATOM 1037 OD2 ASP 127 −6.287 −3.611 12.832 1.00 0.35 1SG 1038 ATOM1038 C ASP 127 −6.883 −2.862 17.542 1.00 0.35 1SG 1039 ATOM 1039 O ASP127 −7.940 −3.130 18.110 1.00 0.35 1SG 1040 ATOM 1040 N ASN 128 −5.690−3.050 18.126 1.00 0.26 1SG 1041 ATOM 1041 CA ASN 128 −5.616 −3.65319.420 1.00 0.26 1SG 1042 ATOM 1042 CB ASN 128 −4.168 −3.858 19.892 1.000.26 1SG 1043 ATOM 1043 CG ASN 128 −4.207 −4.563 21.240 1.00 0.26 1SG1044 ATOM 1044 OD1 ASN 128 −4.649 −5.704 21.358 1.00 0.26 1SG 1045 ATOM1045 ND2 ASN 128 −3.716 −3.864 22.298 1.00 0.26 1SG 1046 ATOM 1046 C ASN128 −6.296 −2.802 20.457 1.00 0.26 1SG 1047 ATOM 1047 O ASN 128 −7.105−3.286 21.244 1.00 0.26 1SG 1048 ATOM 1048 N VAL 129 −5.972 −1.50320.450 1.00 0.22 1SG 1049 ATOM 1049 CA VAL 129 −6.316 −0.472 21.391 1.000.22 1SG 1050 ATOM 1050 CB VAL 129 −5.393 0.703 21.211 1.00 0.22 1SG1051 ATOM 1051 CG1 VAL 129 −5.700 1.843 22.195 1.00 0.22 1SG 1052 ATOM1052 CG2 VAL 129 −3.959 0.170 21.344 1.00 0.22 1SG 1053 ATOM 1053 C VAL129 −7.745 0.004 21.322 1.00 0.22 1SG 1054 ATOM 1054 O VAL 129 −8.1750.713 22.229 1.00 0.22 1SG 1055 ATOM 1055 N PHE 130 −8.515 −0.299 20.2521.00 0.17 1SG 1056 ATOM 1056 CA PHE 130 −9.830 0.295 20.115 1.00 0.171SG 1057 ATOM 1057 CB PHE 130 −10.668 −0.303 18.968 1.00 0.17 1SG 1058ATOM 1058 CG PHE 130 −10.194 0.230 17.664 1.00 0.17 1SG 1059 ATOM 1059CD1 PHE 130 −10.619 1.464 17.230 1.00 0.17 1SG 1060 ATOM 1060 CD2 PHE130 −9.346 −0.503 16.868 1.00 0.17 1SG 1061 ATOM 1061 CE1 PHE 130−10.198 1.967 16.022 1.00 0.17 1SG 1062 ATOM 1062 CE2 PHE 130 −8.920−0.005 15.659 1.00 0.17 1SG 1063 ATOM 1063 CZ PHE 130 −9.345 1.23115.236 1.00 0.17 1SG 1064 ATOM 1064 C PHE 130 −10.667 0.093 21.339 1.000.17 1SG 1065 ATOM 1065 O PHE 130 −11.167 1.062 21.909 1.00 0.17 1SG1066 ATOM 1066 N VAL 131 −10.791 −1.154 21.813 1.00 0.12 1SG 1067 ATOM1067 CA VAL 131 −11.656 −1.426 22.924 1.00 0.12 1SG 1068 ATOM 1068 CBVAL 131 −11.740 −2.890 23.251 1.00 0.12 1SG 1069 ATOM 1069 CG1 VAL 131−12.354 −3.622 22.045 1.00 0.12 1SG 1070 ATOM 1070 CG2 VAL 131 −10.341−3.396 23.641 1.00 0.12 1SG 1071 ATOM 1071 C VAL 131 −11.168 −0.71924.150 1.00 0.12 1SG 1072 ATOM 1072 O VAL 131 −11.967 −0.221 24.942 1.000.12 1SG 1073 ATOM 1073 N ALA 132 −9.839 −0.658 24.345 1.00 0.09 1SG1074 ATOM 1074 CA ALA 132 −9.289 −0.065 25.531 1.00 0.09 1SG 1075 ATOM1075 CB ALA 132 −7.751 −0.143 25.574 1.00 0.09 1SG 1076 ATOM 1076 C ALA132 −9.657 1.384 25.603 1.00 0.09 1SG 1077 ATOM 1077 O ALA 132 −10.0451.880 26.660 1.00 0.09 1SG 1078 ATOM 1078 N SER 133 −9.548 2.099 24.4691.00 0.28 1SG 1079 ATOM 1079 CA SER 133 −9.815 3.508 24.426 1.00 0.281SG 1080 ATOM 1080 CB SER 133 −9.587 4.095 23.020 1.00 0.28 1SG 1081ATOM 1081 OG SER 133 −9.852 5.490 23.011 1.00 0.28 1SG 1082 ATOM 1082 CSER 133 −11.249 3.727 24.776 1.00 0.28 1SG 1083 ATOM 1083 O SER 133−11.591 4.668 25.491 1.00 0.28 1SG 1084 ATOM 1084 N GLN 134 −12.1322.853 24.269 1.00 0.59 1SG 1085 ATOM 1085 CA GLN 134 −13.532 3.01624.498 1.00 0.59 1SG 1086 ATOM 1086 CB GLN 134 −14.367 1.909 23.828 1.000.59 1SG 1087 ATOM 1087 CG GLN 134 −14.165 1.798 22.315 1.00 0.59 1SG1088 ATOM 1088 CD GLN 134 −14.774 3.019 21.646 1.00 0.59 1SG 1089 ATOM1089 OE1 GLN 134 −14.666 3.186 20.432 1.00 0.59 1SG 1090 ATOM 1090 NE2GLN 134 −15.433 3.893 22.451 1.00 0.59 1SG 1091 ATOM 1091 C GLN 134−13.807 2.916 25.967 1.00 0.59 1SG 1092 ATOM 1092 O GLN 134 −14.4873.770 26.535 1.00 0.59 1SG 1093 ATOM 1093 N LEU 135 −13.272 1.864 26.6191.00 0.57 1SG 1094 ATOM 1094 CA LEU 135 −13.557 1.604 28.003 1.00 0.571SG 1095 ATOM 1095 CB LEU 135 −13.223 0.175 28.469 1.00 0.57 1SG 1096ATOM 1096 CG LEU 135 −14.296 −0.857 28.073 1.00 0.57 1SG 1097 ATOM 1097CD2 LEU 135 −14.113 −2.176 28.841 1.00 0.57 1SG 1098 ATOM 1098 CD1 LEU135 −14.381 −1.042 26.551 1.00 0.57 1SG 1099 ATOM 1099 C LEU 135 −12.9512.560 28.985 1.00 0.57 1SG 1100 ATOM 1100 O LEU 135 −13.619 2.936 29.9471.00 0.57 1SG 1101 ATOM 1101 N GLU 136 −11.693 3.003 28.804 1.00 0.461SG 1102 ATOM 1102 CA GLU 136 −11.146 3.752 29.903 1.00 0.46 1SG 1103ATOM 1103 CB GLU 136 −9.803 3.200 30.428 1.00 0.46 1SG 1104 ATOM 1104 CGGLU 136 −8.735 2.987 29.354 1.00 0.46 1SG 1105 ATOM 1105 CD GLU 136−7.494 2.430 30.042 1.00 0.46 1SG 1106 ATOM 1106 OE1 GLU 136 −7.4572.457 31.300 1.00 0.46 1SG 1107 ATOM 1107 OE2 GLU 136 −6.569 1.97129.323 1.00 0.46 1SG 1108 ATOM 1108 C GLU 136 −11.043 5.222 29.618 1.000.46 1SG 1109 ATOM 1109 O GLU 136 −10.715 5.648 28.510 1.00 0.46 1SG1110 ATOM 1110 N SER 137 −11.322 6.018 30.680 1.00 0.67 1SG 1111 ATOM1111 CA SER 137 −11.400 7.458 30.687 1.00 0.67 1SG 1112 ATOM 1112 CB SER137 −11.970 8.018 32.004 1.00 0.67 1SG 1113 ATOM 1113 OG SER 137 −13.3107.580 32.200 1.00 0.67 1SG 1114 ATOM 1114 C SER 137 −10.049 8.073 30.5601.00 0.67 1SG 1115 ATOM 1115 O SER 137 −9.891 9.263 30.835 1.00 0.67 1SG1116 ATOM 1116 N VAL 138 −9.059 7.268 30.140 1.00 1.00 1SG 1117 ATOM1117 CA VAL 138 −7.713 7.670 29.878 1.00 1.00 1SG 1118 ATOM 1118 CB VAL138 −6.839 6.410 29.844 1.00 1.00 1SG 1119 ATOM 1119 CG1 VAL 138 −7.0235.589 28.560 1.00 1.00 1SG 1120 ATOM 1120 CG2 VAL 138 −5.386 6.70430.255 1.00 1.00 1SG 1121 ATOM 1121 C VAL 138 −7.880 8.466 28.598 1.001.00 1SG 1122 ATOM 1122 O VAL 138 −8.570 9.476 28.688 1.00 1.00 1SG 1123ATOM 1123 N VAL 139 −7.214 8.142 27.450 1.00 1.20 1SG 1124 ATOM 1124 CAVAL 139 −7.356 8.824 26.172 1.00 1.20 1SG 1125 ATOM 1125 CB VAL 139−7.536 10.353 26.325 1.00 1.20 1SG 1126 ATOM 1126 CG1 VAL 139 −7.03311.288 25.229 1.00 1.20 1SG 1127 ATOM 1127 CG2 VAL 139 −9.066 10.51826.249 1.00 1.20 1SG 1128 ATOM 1128 C VAL 139 −6.391 8.272 25.118 1.001.20 1SG 1129 ATOM 1129 O VAL 139 −5.727 7.263 25.356 1.00 1.20 1SG 1130ATOM 1130 N TYR 140 −6.289 8.962 23.946 1.00 1.08 1SG 1131 ATOM 1131 CATYR 140 −5.681 8.735 22.644 1.00 1.08 1SG 1132 ATOM 1132 CB TYR 140−5.593 9.982 21.719 1.00 1.08 1SG 1133 ATOM 1133 CG TYR 140 −4.97611.139 22.419 1.00 1.08 1SG 1134 ATOM 1134 CD1 TYR 140 −3.639 11.17022.703 1.00 1.08 1SG 1135 ATOM 1135 CD2 TYR 140 −5.742 12.229 22.7501.00 1.08 1SG 1136 ATOM 1136 CE1 TYR 140 −3.099 12.253 23.355 1.00 1.081SG 1137 ATOM 1137 CE2 TYR 140 −5.208 13.318 23.400 1.00 1.08 1SG 1138ATOM 1138 CZ TYR 140 −3.875 13.327 23.719 1.00 1.08 1SG 1139 ATOM 1139OH TYR 140 −3.302 14.432 24.389 1.00 1.08 1SG 1140 ATOM 1140 C TYR 140−4.419 7.903 22.572 1.00 1.08 1SG 1141 ATOM 1141 O TYR 140 −4.317 6.90523.280 1.00 1.08 1SG 1142 ATOM 1142 N ALA 141 −3.477 8.195 21.619 1.000.76 1SG 1143 ATOM 1143 CA ALA 141 −2.333 7.307 21.482 1.00 0.76 1SG1144 ATOM 1144 CB ALA 141 −2.730 5.926 20.939 1.00 0.76 1SG 1145 ATOM1145 C ALA 141 −1.212 7.812 20.582 1.00 0.76 1SG 1146 ATOM 1146 O ALA141 −0.996 9.007 20.426 1.00 0.76 1SG 1147 ATOM 1147 N SER 142 −0.3556.832 20.167 1.00 0.48 1SG. 1148 ATOM 1148 CA SER 142 0.728 6.683 19.1971.00 0.48 1SG 1149 ATOM 1149 CB SER 142 0.312 6.800 17.722 1.00 0.48 1SG1150 ATOM 1150 OG SER 142 −0.539 5.719 17.374 1.00 0.48 1SG 1151 ATOM1151 C SER 142 2.015 7.461 19.371 1.00 0.48 1SG. 1152 ATOM 1152 O SER142 3.088 6.877 19.223 1.00 0.48 1SG 1153 ATOM 1153 N TRP 143 2.0148.758 19.731 1.00 0.39 1SG 1154 ATOM 1154 CA TRP 143 3.317 9.389 19.7331.00 0.39 1SG 1155 ATOM 1155 CB TRP 143 3.284 10.928 19.672 1.00 0.391SG 1156 ATOM 1156 CG TRP 143 4.650 11.572 19.718 1.00 0.39 1SG 1157ATOM 1157 CD2 TRP 143 5.592 11.545 18.635 1.00 0.39 1SG 1158 ATOM 1158CD1 TRP 143 5.255 12.244 20.740 1.00 0.39 1SG 1159 ATOM 1159 NE1 TRP 1436.509 12.651 20.356 1.00 0.39 1SG 1160 ATOM 1160 CE2 TRP 143 6.73212.224 19.063 1.00 0.39 1SG 1161 ATOM 1161 CE3 TRP 143 5.513 10.99617.387 1.00 0.39 1SG 1162 ATOM 1162 CZ2 TRP 143 7.817 12.365 18.245 1.000.39 1SG 1163 ATOM 1163 CZ3 TRP 143 6.607 11.144 16.563 1.00 0.39 1SG1164 ATOM 1164 CH2 TRP 143 7.737 11.816 16.984 1.00 0.39 1SG 1165 ATOM1165 C TRP 143 4.083 8.973 20.952 1.00 0.39 1SG 1166 ATOM 1166 O TRP 1433.482 8.720 21.995 1.00 0.39 1SG 1167 ATOM 1167 N THR 144 5.436 8.86520.845 1.00 0.58 1SG 1168 ATOM 1168 CA THR 144 6.199 8.487 22.010 1.000.58 1SG 1169 ATOM 1169 CB THR 144 6.874 7.134 22.013 1.00 0.58 1SG 1170ATOM 1170 OG1 THR 144 7.115 6.756 23.358 1.00 0.58 1SG 1171 ATOM 1171CG2 THR 144 8.264 7.220 21.363 1.00 0.58 1SG 1172 ATOM 1172 C THR 1447.301 9.466 22.273 1.00 0.58 1SG 1173 ATOM 1173 O THR 144 8.010 9.93221.380 1.00 0.58 1SG 1174 ATOM 1174 N ARG 145 7.402 9.841 23.555 1.000.74 1SG 1175 ATOM 1175 CA ARG 145 8.409 10.682 24.122 1.00 0.74 1SG1176 ATOM 1176 CB ARG 145 7.949 11.194 25.492 1.00 0.74 1SG 1177 ATOM1177 CG ARG 145 9.027 11.847 26.351 1.00 0.74 1SG 1178 ATOM 1178 CD ARG145 9.593 10.877 27.390 1.00 0.74 1SG 1179 ATOM 1179 NE ARG 145 10.11211.697 28.516 1.00 0.74 1SG 1180 ATOM 1180 CZ ARG 145 9.674 11.43229.781 1.00 0.74 1SG 1181 ATOM 1181 NH1 ARG 145 8.888 10.342 30.017 1.000.74 1SG 1182 ATOM 1182 NH2 ARG 145 9.993 12.269 30.809 1.00 0.74 1SG1183 ATOM 1183 C ARG 145 9.686 9.920 24.303 1.00 0.74 1SG 1184 ATOM 1184O ARG 145 10.777 10.469 24.147 1.00 0.74 1SG 1185 ATOM 1185 N VAL 1469.585 8.616 24.626 1.00 0.69 1SG 1186 ATOM 1186 CA VAL 146 10.766 7.90425.020 1.00 0.69 1SG 1187 ATOM 1187 CB VAL 146 10.555 6.551 25.626 1.000.69 1SG 1188 ATOM 1188 CG1 VAL 146 9.646 6.685 26.852 1.00 0.69 1SG1189 ATOM 1189 CG2 VAL 146 10.084 5.580 24.545 1.00 0.69 1SG 1190 ATOM1190 C VAL 146 11.699 7.693 23.886 1.00 0.69 1SG 1191 ATOM 1191 O VAL146 11.346 7.795 22.712 1.00 0.69 1SG 1192 ATOM 1192 N LYS 147 12.9577.415 24.272 1.00 0.52 1SG 1193 ATOM 1193 CA LYS 147 14.025 7.119 23.3771.00 0.52 1SG 1194 ATOM 1194 CB LYS 147 15.365 7.737 23.821 1.00 0.521SG 1195 ATOM 1195 CG LYS 147 15.761 7.431 25.265 1.00 0.52 1SG 1196ATOM 1196 CD LYS 147 17.115 8.033 25.654 1.00 0.52 1SG 1197 ATOM 1197 CELYS 147 17.084 9.559 25.787 1.00 0.52 1SG 1198 ATOM 1198 NZ LYS 14718.423 10.065 26.164 1.00 0.52 1SG 1199 ATOM 1199 C LYS 147 14.130 5.62923.303 1.00 0.52 1SG 1200 ATOM 1200 O LYS 147 13.389 4.908 23.969 1.000.52 1SG 1201 ATOM 1201 N ALA 148 15.053 5.135 22.460 1.00 0.27 1SG 1202ATOM 1202 CA ALA 148 15.222 3.727 22.238 1.00 0.27 1SG 1203 ATOM 1203 CBALA 148 16.252 3.421 21.135 1.00 0.27 1SG 1204 ATOM 1204 C ALA 14815.695 3.064 23.491 1.00 0.27 1SG 1205 ATOM 1205 O ALA 148 15.312 1.93623.795 1.00 0.27 1SG 1206 ATOM 1206 N ASP 149 16.537 3.765 24.260 1.000.18 1SG 1207 ATOM 1207 CA ASP 149 17.172 3.186 25.404 1.00 0.18 1SG1208 ATOM 1208 CB ASP 149 18.136 4.167 26.085 1.00 0.18 1SG 1209 ATOM1209 CG ASP 149 19.294 4.407 25.129 1.00 0.18 1SG 1210 ATOM 1210 OD1 ASP149 19.873 3.405 24.629 1.00 0.18 1SG 1211 ATOM 1211 OD2 ASP 149 19.6165.600 24.885 1.00 0.18 1SG 1212 ATOM 1212 C ASP 149 16.175 2.749 26.4341.00 0.18 1SG 1213 ATOM 1213 O ASP 149 16.341 1.699 27.051 1.00 0.18 1SG1214 ATOM 1214 N LEU 150 15.102 3.525 26.650 1.00 0.24 1SG 1215 ATOM1215 CA LEU 150 14.244 3.238 27.766 1.00 0.24 1SG 1216 ATOM 1216 CB LEU150 13.076 4.229 27.807 1.00 0.24 1SG 1217 ATOM 1217 CG LEU 150 13.5765.682 27.871 1.00 0.24 1SG 1218 ATOM 1218 CD2 LEU 150 14.579 5.88129.017 1.00 0.24 1SG 1219 ATOM 1219 CD1 LEU 150 12.413 6.674 27.918 1.000.24 1SG 1220 ATOM 1220 C LEU 150 13.679 1.847 27.722 1.00 0.24 1SG 1221ATOM 1221 O LEU 150 14.000 1.040 28.593 1.00 0.24 1SG 1222 ATOM 1222 NASN 151 12.849 1.493 26.718 1.00 0.25 1SG 1223 ATOM 1223 CA ASN 15112.346 0.144 26.748 1.00 0.25 1SG 1224 ATOM 1224 CB ASN 151 11.448−0.142 27.964 1.00 0.25 1SG 1225 ATOM 1225 CG ASN 151 11.046 −1.60927.926 1.00 0.25 1SG 1226 ATOM 1226 OD1 ASN 151 11.709 −2.464 28.5101.00 0.25 1SG 1227 ATOM 1227 ND2 ASN 151 9.922 −1.910 27.221 1.00 0.251SG 1228 ATOM 1228 C ASN 151 11.522 −0.123 25.524 1.00 0.25 1SG 1229ATOM 1229 O ASN 151 10.428 0.416 25.364 1.00 0.25 1SG 1230 ATOM 1230 NCYS 152 12.050 −0.973 24.621 1.00 0.28 1SG 1231 ATOM 1231 CA CYS 15211.385 −1.358 23.408 1.00 0.28 1SG 1232 ATOM 1232 CB CYS 152 12.351−1.944 22.365 1.00 0.28 1SG 1233 ATOM 1233 SG CYS 152 13.550 −0.71321.769 1.00 0.28 1SG 1234 ATOM 1234 C CYS 152 10.311 −2.379 23.655 1.000.28 1SG 1235 ATOM 1235 O CYS 152 9.278 −2.380 22.987 1.00 0.28 1SG 1236ATOM 1236 N MET 153 10.520 −3.267 24.645 1.00 0.33 1SG 1237 ATOM 1237 CAMET 153 9.693 −4.427 24.839 1.00 0.33 1SG 1238 ATOM 1238 CB MET 15310.054 −5.180 26.125 1.00 0.33 1SG 1239 ATOM 1239 CG MET 153 11.360−5.949 26.023 1.00 0.33 1SG 1240 ATOM 1240 SD MET 153 11.202 −7.48125.062 1.00 0.33 1SG 1241 ATOM 1241 CE MET 153 10.949 −6.696 23.445 1.000.33 1SG 1242 ATOM 1242 C MET 153 8.246 −4.106 24.976 1.00 0.33 1SG 1243ATOM 1243 O MET 153 7.419 −4.648 24.244 1.00 0.33 1SG 1244 ATOM 1244 NLYS 154 7.889 −3.213 25.908 1.00 0.34 1SG 1245 ATOM 1245 CA LYS 1546.491 −3.002 26.119 1.00 0.34 1SG 1246 ATOM 1246 CB LYS 154 6.116 −2.42227.493 1.00 0.34 1SG 1247 ATOM 1247 CG LYS 154 6.234 −3.384 28.674 1.000.34 1SG 1248 ATOM 1248 CD LYS 154 5.995 −2.666 30.004 1.00 0.34 1SG1249 ATOM 1249 CE LYS 154 5.838 −3.600 31.200 1.00 0.34 1SG 1250 ATOM1250 NZ LYS 154 5.569 −2.805 32.419 1.00 0.34 1SG 1251 ATOM 1251 C LYS154 5.968 −2.012 25.140 1.00 0.34 1SG 1252 ATOM 1252 O LYS 154 6.709−1.326 24.437 1.00 0.34 1SG 1253 ATOM 1253 N ASP 155 4.625 −1.952 25.0901.00 0.61 1SG 1254 ATOM 1254 CA ASP 155 3.863 −1.051 24.288 1.00 0.611SG 1255 ATOM 1255 CB ASP 155 2.898 −1.813 23.353 1.00 0.61 1SG 1256ATOM 1256 CG ASP 155 2.369 −0.914 22.242 1.00 0.61 1SG 1257 ATOM 1257CG1 ASP 155 3.166 −0.119 21.684 1.00 0.61 1SG 1258 ATOM 1258 OD2 ASP 1551.155 −1.011 21.929 1.00 0.61 1SG 1259 ATOM 1259 C ASP 155 3.038 −0.34225.309 1.00 0.61 1SG 1260 ATOM 1260 O ASP 155 2.712 −0.922 26.344 1.000.61 1SG 1261 ATOM 1261 N LEU 156 2.658 0.922 25.072 1.00 1.07 1SG 1262ATOM 1262 CA LEU 156 1.997 1.562 26.155 1.00 1.07 1SG 1263 ATOM 1263 CBLEU 156 2.970 2.485 26.888 1.00 1.07 1SG 1264 ATOM 1264 CG LEU 156 2.5842.704 28.349 1.00 1.07 1SG 1265 ATOM 1265 CD2 LEU 156 3.661 3.531 29.0461.00 1.07 1SG 1266 ATOM 1266 CD1 LEU 156 2.394 1.369 29.082 1.00 1.071SG 1267 ATOM 1267 C LEU 156 0.782 2.285 25.627 1.00 1.07 1SG 1268 ATOM1268 O LEU 156 0.049 1.727 24.814 1.00 1.07 1SG 1269 ATOM 1269 N TYR 1570.551 3.544 26.075 1.00 1.33 1SG 1270 ATOM 1270 CA TYR 157 −0.670 4.28425.835 1.00 1.33 1SG 1271 ATOM 1271 CB TYR 157 −1.233 4.915 27.127 1.001.33 1SG 1272 ATOM 1272 CG TYR 157 −1.554 3.803 28.071 1.00 1.33 1SG1273 ATOM 1273 CD1 TYR 157 −2.790 3.193 28.083 1.00 1.33 1SG 1274 ATOM1274 CD2 TYR 157 −0.604 3.352 28.961 1.00 1.33 1SG 1275 ATOM 1275 CE1TYR 157 −3.072 2.172 28.959 1.00 1.33 1SG 1276 ATOM 1276 CE2 TYR 157−0.875 2.329 29.839 1.00 1.33 1SG 1277 ATOM 1277 CZ TYR 157 −2.114 1.73629.839 1.00 1.33 1SG 1278 ATOM 1278 OH TYR 157 −2.414 0.685 30.732 1.001.33 1SG 1279 ATOM 1279 C TYR 157 −0.577 5.372 24.776 1.00 1.33 1SG 1280ATOM 1280 O TYR 157 −0.030 5.192 23.693 1.00 1.33 1SG 1281 ATOM 1281 NARG 158 −1.208 6.529 25.071 1.00 1.39 1SG 1282 ATOM 1282 CA ARG 158−1.477 7.705 24.264 1.00 1.39 1SG 1283 ATOM 1283 CB ARG 158 −2.714 8.36024.911 1.00 1.39 1SG 1284 ATOM 1284 CG ARG 158 −2.848 9.842 25.170 1.001.39 1SG 1285 ATOM 1285 CD ARG 158 −4.276 10.253 25.466 1.00 1.39 1SG1286 ATOM 1286 NE ARG 158 −4.526 10.225 26.933 1.00 1.39 1SG 1287 ATOM1287 CZ ARG 158 −4.576 9.100 27.710 1.00 1.39 1SG 1288 ATOM 1288 NH1 ARG158 −4.088 7.884 27.342 1.00 1.39 1SG 1289 ATOM 1289 NH2 ARG 158 −5.1749.197 28.925 1.00 1.39 1SG 1290 ATOM 1290 C ARG 158 −0.299 8.641 24.0431.00 1.39 1SG 1291 ATOM 1291 O ARG 158 0.854 8.229 24.117 1.00 1.39 1SG1292 ATOM 1292 N MET 159 −0.584 9.894 23.592 1.00 1.27 1SG 1293 ATOM1293 CA MET 159 0.362 10.973 23.489 1.00 1.27 1SG 1294 ATOM 1294 CB MET159 1.794 10.579 23.090 1.00 1.27 1SG 1295 ATOM 1295 CG MET 159 2.74611.779 22.999 1.00 1.27 1SG 1296 ATOM 1296 SD MET 159 3.057 12.65724.564 1.00 1.27 1SG 1297 ATOM 1297 CE MET 159 3.961 11.311 25.379 1.001.27 1SG 1298 ATOM 1298 C MET 159 −0.118 11.989 22.506 1.00 1.27 1SG1299 ATOM 1299 O MET 159 −0.543 13.073 22.897 1.00 1.27 1SG 1300 ATOM1300 N ASN 160 −0.014 11.681 21.198 1.00 0.97 1SG 1301 ATOM 1301 CA ASN160 −0.430 12.564 20.141 1.00 0.97 1SG 1302 ATOM 1302 CB ASN 160 0.23113.961 20.098 1.00 0.97 1SG 1303 ATOM 1303 CG ASN 160 −0.557 14.95620.937 1.00 0.97 1SG 1304 ATOM 1304 OD1 ASN 160 −1.729 14.738 21.2421.00 0.97 1SG 1305 ATOM 1305 ND2 ASN 160 0.104 16.080 21.326 1.00 0.971SG 1306 ATOM 1306 C ASN 160 −0.047 11.900 18.867 1.00 0.97 1SG 1307ATOM 1307 O ASN 160 −0.216 10.693 18.717 1.00 0.97 1SG 1308 ATOM 1308 NALA 161 0.481 12.696 17.914 1.00 0.59 1SG 1309 ATOM 1309 CA ALA 1610.894 12.188 16.638 1.00 0.59 1SG 1310 ATOM 1310 CB ALA 161 2.161 11.31616.722 1.00 0.59 1SG 1311 ATOM 1311 C ALA 161 −0.217 11.365 16.083 1.000.59 1SG 1312 ATOM 1312 O ALA 161 −1.362 11.810 16.034 1.00 0.59 1SG1313 ATOM 1313 N ASN 162 0.098 10.134 15.647 1.00 0.33 1SG 1314 ATOM1314 CA ASN 162 −0.937 9.289 15.132 1.00 0.33 1SG 1315 ATOM 1315 CB ASN162 −0.435 7.873 14.839 1.00 0.33 1SG 1316 ATOM 1316 CG ASN 162 0.7058.013 13.856 1.00 0.33 1SG 1317 ATOM 1317 OD1 ASN 162 0.495 8.024 12.6481.00 0.33 1SG 1318 ATOM 1318 ND2 ASN 162 1.946 8.160 14.382 1.00 0.331SG 1319 ATOM 1319 C ASN 162 −1.926 9.139 16.243 1.00 0.33 1SG 1320 ATOM1320 O ASN 162 −1.562 8.732 17.342 1.00 0.33 1SG 1321 ATOM 1321 N TRP163 −3.209 9.481 16.035 1.00 0.39 1SG 1322 ATOM 1322 CA TRP 163 −4.0579.265 17.169 1.00 0.39 1SG 1323 ATOM 1323 CB TRP 163 −4.046 10.44718.162 1.00 0.39 1SG 1324 ATOM 1324 CG TRP 163 −4.534 11.768 17.616 1.000.39 1SG 1325 ATOM 1325 CD2 TRP 163 −5.794 12.364 17.955 1.00 0.39 1SG1326 ATOM 1326 CD1 TRP 163 −3.899 12.654 16.794 1.00 0.39 1SG 1327 ATOM1327 NE1 TRP 163 −4.693 13.757 16.586 1.00 0.39 1SG 1328 ATOM 1328 CE2TRP 163 −5.861 13.594 17.300 1.00 0.39 1SG 1329 ATOM 1329 CE3 TRP 163−6.807 11.927 18.757 1.00 0.39 1SG 1330 ATOM 1330 CZ2 TRP 163 −6.95014.407 17.434 1.00 0.39 1SG 1331 ATOM 1331 CZ3 TRP 163 −7.906 12.74518.883 1.00 0.39 1SG 1332 ATOM 1332 CH2 TRP 163 −7.978 13.960 18.2341.00 0.39 1SG 1333 ATOM 1333 C TRP 163 −5.451 8.995 16.710 1.00 0.39 1SG1334 ATOM 1334 O TRP 163 −5.971 9.673 15.827 1.00 0.39 1SG 1335 ATOM1335 N LYS 164 −6.092 7.984 17.332 1.00 0.58 1SG 1336 ATOM 1336 CA LYS164 −7.429 7.585 17.002 1.00 0.58 1SG 1337 ATOM 1337 CB LYS 164 −7.6866.097 17.228 1.00 0.58 1SG 1338 ATOM 1338 CG LYS 164 −6.554 5.175 16.8031.00 0.58 1SG 1339 ATOM 1339 CD LYS 164 −6.617 3.840 17.545 1.00 0.581SG 1340 ATOM 1340 CE LYS 164 −6.296 3.960 19.043 1.00 0.58 1SG 1341ATOM 1341 NZ LYS 164 −7.351 4.717 19.761 1.00 0.58 1SG 1342 ATOM 1342 CLYS 164 −8.290 8.206 18.044 1.00 0.58 1SG 1343 ATOM 1343 O LYS 164−7.937 8.217 19.222 1.00 0.58 1SG 1344 ATOM 1344 N TYR 165 −9.453 8.74117.645 1.00 0.58 1SG 1345 ATOM 1345 CA TYR 165 −10.301 9.323 18.634 1.000.58 1SG 1346 ATOM 1346 CB TYR 165 −10.273 10.861 18.612 1.00 0.58 1SG1347 ATOM 1347 CG TYR 165 −10.784 11.347 19.925 1.00 0.58 1SG 1348 ATOM1348 CD1 TYR 165 −9.960 11.298 21.027 1.00 0.58 1SG 1349 ATOM 1349 CD2TYR 165 −12.054 11.858 20.068 1.00 0.58 1SG 1350 ATOM 1350 CE1 TYR 165−10.390 11.740 22.255 1.00 0.58 1SG 1351 ATOM 1351 CE2 TYR 165 −12.49212.303 21.295 1.00 0.58 1SG 1352 ATOM 1352 CZ TYR 165 −11.660 12.24422.389 1.00 0.58 1SG 1353 ATOM 1353 OH TYR 165 −12.104 12.700 23.6481.00 0.58 1SG 1354 ATOM 1354 C TYR 165 −11.678 8.874 18.273 1.00 0.581SG 1355 ATOM 1355 O TYR 165 −11.924 8.414 17.159 1.00 0.58 1SG 1356ATOM 1356 N LEU 166 −12.620 8.993 19.222 1.00 0.54 1SG 1357 ATOM 1357 CALEU 166 −13.959 8.543 18.994 1.00 0.54 1SG 1358 ATOM 1358 CB LEU 166−14.784 8.402 20.284 1.00 0.54 1SG 1359 ATOM 1359 CG LEU 166 −14.2577.315 21.239 1.00 0.54 1SG 1360 ATOM 1360 CD2 LEU 166 −12.829 7.63321.709 1.00 0.54 1SG 1361 ATOM 1361 CD1 LEU 166 −14.386 5.914 20.6221.00 0.54 1SG 1362 ATOM 1362 C LEU 166 −14.661 9.531 18.120 1.00 0.541SG 1363 ATOM 1363 O LEU 166 −14.071 10.167 17.248 1.00 0.54 1SG 1364ATOM 1364 N ILE 167 −15.977 9.649 18.350 1.00 0.56 1SG 1365 ATOM 1365 CAILE 167 −16.878 10.472 17.605 1.00 0.56 1SG 1366 ATOM 1366 CB ILE 167−18.300 10.343 18.055 1.00 0.56 1SG 1367 ATOM 1367 CG2 ILE 167 −18.41310.964 19.459 1.00 0.56 1SG 1368 ATOM 1368 CG1 ILE 167 −19.239 10.97717.016 1.00 0.56 1SG 1369 ATOM 1369 CD1 ILE 167 −20.704 10.598 17.2131.00 0.56 1SG 1370 ATOM 1370 C ILE 167 −16.495 11.905 17.771 1.00 0.561SG 1371 ATOM 1371 O ILE 167 −16.832 12.719 16.914 1.00 0.56 1SG 1372ATOM 1372 N ASN 168 −15.691 12.203 18.817 1.00 0.50 1SG 1373 ATOM 1373CA ASN 168 −15.376 13.486 19.395 1.00 0.50 1SG 1374 ATOM 1374 CB ASN 168−14.920 14.653 18.460 1.00 0.50 1SG 1375 ATOM 1375 CG ASN 168 −15.97815.419 17.657 1.00 0.50 1SG 1376 ATOM 1376 OD1 ASN 168 −16.681 16.28918.168 1.00 0.50 1SG 1377 ATOM 1377 ND2 ASN 168 −16.012 15.177 16.3191.00 0.50 1SG 1378 ATOM 1378 C ASN 168 −16.522 13.836 20.281 1.00 0.501SG 1379 ATOM 1379 O ASN 168 −17.190 14.861 20.177 1.00 0.50 1SG 1380ATOM 1380 N LEU 169 −16.771 12.892 21.209 1.00 0.33 1SG 1381 ATOM 1381CA LEU 169 −17.881 12.949 22.107 1.00 0.33 1SG 1382 ATOM 1382 CB LEU 169−17.955 11.714 23.024 1.00 0.33 1SG 1383 ATOM 1383 CG LEU 169 −19.13711.762 24.007 1.00 0.33 1SG 1384 ATOM 1384 CD2 LEU 169 −19.032 10.64925.057 1.00 0.33 1SG 1385 ATOM 1385 CD1 LEU 169 −20.483 11.756 23.2561.00 0.33 1SG 1386 ATOM 1386 C LEU 169 −17.863 14.153 23.005 1.00 0.331SG 1387 ATOM 1387 O LEU 169 −18.822 14.923 23.015 1.00 0.33 1SG 1388ATOM 1388 N CYS 170 −16.765 14.367 23.758 1.00 0.21 1SG 1389 ATOM 1389CA CYS 170 −16.730 15.373 24.791 1.00 0.21 1SG 1390 ATOM 1390 CB CYS 170−15.503 15.247 25.705 1.00 0.21 1SG 1391 ATOM 1391 SG CYS 170 −15.48716.525 27.001 1.00 0.21 1SG 1392 ATOM 1392 C CYS 170 −16.751 16.77724.277 1.00 0.21 1SG 1393 ATOM 1393 O CYS 170 −17.415 17.626 24.866 1.000.21 1SG 1394 ATOM 1394 N GLY 171 −16.070 17.077 23.157 1.00 0.21 1SG1395 ATOM 1395 CA GLY 171 −15.972 18.464 22.791 1.00 0.21 1SG 1396 ATOM1396 C GLY 171 −14.548 18.875 22.990 1.00 0.21 1SG 1397 ATOM 1397 O GLY171 −14.226 20.047 23.173 1.00 0.21 1SG 1398 ATOM 1398 N MET 172 −13.66517.866 22.973 1.00 0.25 1SG 1399 ATOM 1399 CA MET 172 −12.243 17.98923.069 1.00 0.25 1SG 1400 ATOM 1400 CB MET 172 −11.546 16.624 23.1331.00 0.25 1SG 1401 ATOM 1401 CG MET 172 −12.022 15.782 24.315 1.00 0.251SG 1402 ATOM 1402 SD MET 172 −11.782 16.559 25.937 1.00 0.25 1SG 1403ATOM 1403 CE MET 172 −12.581 15.206 26.846 1.00 0.25 1SG 1404 ATOM 1404C MET 172 −11.800 18.646 21.805 1.00 0.25 1SG 1405 ATOM 1405 O MET 172−10.679 19.138 21.688 1.00 0.25 1SG 1406 ATOM 1406 N ASP 173 −12.72018.681 20.830 1.00 0.52 1SG 1407 ATOM 1407 CA ASP 173 −12.456 19.00319.464 1.00 0.52 1SG 1408 ATOM 1408 CB ASP 173 −13.757 19.137 18.6501.00 0.52 1SG 1409 ATOM 1409 CG ASP 173 −13.407 19.065 17.173 1.00 0.521SG 1410 ATOM 1410 OD1 ASP 173 −12.210 18.829 16.860 1.00 0.52 1SG 1411ATOM 1411 OD2 ASP 173 −14.331 19.247 16.336 1.00 0.52 1SG 1412 ATOM 1412C ASP 173 −11.647 20.255 19.257 1.00 0.52 1SG 1413 ATOM 1413 O ASP 173−10.641 20.177 18.557 1.00 0.52 1SG 1414 ATOM 1414 N PHE 174 −11.96921.427 19.851 1.00 0.77 1SG 1415 ATOM 1415 CA PHE 174 −11.223 22.53319.294 1.00 0.77 1SG 1416 ATOM 1416 CB PHE 174 −12.034 23.396 18.3241.00 0.77 1SG 1417 ATOM 1417 CG PHE 174 −12.023 22.879 16.950 1.00 0.771SG 1418 ATOM 1418 CD1 PHE 174 −12.895 21.899 16.547 1.00 0.77 1SG 1419ATOM 1419 CD2 PHE 174 −11.129 23.431 16.067 1.00 0.77 1SG 1420 ATOM 1420CE1 PHE 174 −12.865 21.449 15.251 1.00 0.77 1SG 1421 ATOM 1421 CE2 PHE174 −11.096 22.985 14.776 1.00 0.77 1SG 1422 ATOM 1422 CZ PHE 174−11.964 21.997 14.373 1.00 0.77 1SG 1423 ATOM 1423 C PHE 174 −10.79423.631 20.197 1.00 0.77 1SG 1424 ATOM 1424 O PHE 174 −11.524 24.15121.040 1.00 0.77 1SG 1425 ATOM 1425 N PRO 175 −9.556 23.966 19.934 1.000.60 1SG 1426 ATOM 1426 CA PRO 175 −9.055 25.262 20.295 1.00 0.60 1SG1427 ATOM 1427 CD PRO 175 −8.532 22.942 20.079 1.00 0.60 1SG 1428 ATOM1428 CB PRO 175 −7.555 25.106 20.527 1.00 0.60 1SG 1429 ATOM 1429 CG PRO175 −7.383 23.614 20.846 1.00 0.60 1SG 1430 ATOM 1430 C PRO 175 −9.34226.020 19.023 1.00 0.60 1SG 1431 ATOM 1431 O PRO 175 −9.458 25.38017.981 1.00 0.60 1SG 1432 ATOM 1432 N ILE 176 −9.558 27.341 19.076 1.000.69 1SG 1433 ATOM 1433 CA ILE 176 −9.821 28.157 17.920 1.00 0.69 1SG1434 ATOM 1434 CB ILE 176 −10.918 29.126 18.189 1.00 0.69 1SG 1435 ATOM1435 CG2 ILE 176 −12.190 28.298 18.444 1.00 0.69 1SG 1436 ATOM 1436 CG1ILE 176 −10.522 30.058 19.344 1.00 0.69 1SG 1437 ATOM 1437 CD1 ILE 176−11.471 31.234 19.530 1.00 0.69 1SG 1438 ATOM 1438 C ILE 176 −8.63928.889 17.351 1.00 0.69 1SG 1439 ATOM 1439 O ILE 176 −8.772 29.51716.304 1.00 0.69 1SG 1440 ATOM 1440 N LYS 177 −7.490 28.932 18.048 1.000.91 1SG 1441 ATOM 1441 CA LYS 177 −6.436 29.829 17.646 1.00 0.91 1SG1442 ATOM 1442 CB LYS 177 −5.786 30.542 18.844 1.00 0.91 1SG 1443 ATOM1443 CG LYS 177 −5.190 29.590 19.884 1.00 0.91 1SG 1444 ATOM 1444 CD LYS177 −6.219 28.676 20.554 1.00 0.91 1SG 1445 ATOM 1445 CE LYS 177 −7.20329.419 21.460 1.00 0.91 1SG 1446 ATOM 1446 NZ LYS 177 −8.237 28.48421.956 1.00 0.91 1SG 1447 ATOM 1447 C LYS 177 −5.347 29.148 16.885 1.000.91 1SG 1448 ATOM 1448 O LYS 177 −5.575 28.440 15.905 1.00 0.91 1SG1449 ATOM 1449 N THR 178 −4.096 29.470 17.264 1.00 0.60 1SG 1450 ATOM1450 CA THR 178 −2.965 28.861 16.638 1.00 0.60 1SG 1451 ATOM 1451 CB THR178 −1.893 29.839 16.259 1.00 0.60 1SG 1452 ATOM 1452 OG1 THR 178 −1.38330.481 17.418 1.00 0.60 1SG 1453 ATOM 1453 CG2 THR 178 −2.494 30.87815.297 1.00 0.60 1SG 1454 ATOM 1454 C THR 178 −2.378 27.915 17.630 1.000.60 1SG 1455 ATOM 1455 O THR 178 −2.869 27.814 16.754 1.00 0.60 1SG1456 ATOM 1456 N ASN 179 −1.311 27.201 17.206 1.00 0.42 1SG 1457 ATOM1457 CA ASN 179 −0.577 26.274 18.019 1.00 0.42 1SG 1458 ATOM 1458 CB ASN179 0.415 26.977 18.965 1.00 0.42 1SG 1459 ATOM 1459 CG ASN 179 1.43225.957 19.450 1.00 0.42 1SG 1460 ATOM 1460 OD1 ASN 179 2.628 26.09719.196 1.00 0.42 1SG 1461 ATOM 1461 ND2 ASN 179 0.952 24.906 20.166 1.000.42 1SG 1462 ATOM 1462 C ASN 179 −1.527 25.443 18.821 1.00 0.42 1SG1463 ATOM 1463 O ASN 179 −1.738 25.690 20.006 1.00 0.42 1SG 1464 ATOM1464 N LEU 180 −2.164 24.457 18.166 1.00 0.47 1SG 1465 ATOM 1465 CA LEU180 −3.137 23.617 18.801 1.00 0.47 1SG 1466 ATOM 1466 CB LEU 180 −3.91122.730 17.801 1.00 0.47 1SG 1467 ATOM 1467 CG LEU 180 −3.047 21.89216.836 1.00 0.47 1SG 1468 ATOM 1468 CD2 LEU 180 −3.885 21.381 15.6531.00 0.47 1SG 1469 ATOM 1469 CD1 LEU 180 −2.298 20.763 17.558 1.00 0.471SG 1470 ATOM 1470 C LEU 180 −2.495 22.765 19.854 1.00 0.47 1SG 1471ATOM 1471 O LEU 180 −3.099 22.503 20.891 1.00 0.47 1SG 1472 ATOM 1472 NGLU 181 −1.236 22.345 19.638 1.00 0.40 1SG 1473 ATOM 1473 CA GLU 181−0.562 21.429 20.515 1.00 0.40 1SG 1474 ATOM 1474 CB GLU 181 0.83621.038 20.011 1.00 0.40 1SG 1475 ATOM 1475 CG GLU 181 1.484 19.92520.835 1.00 0.40 1SG 1476 ATOM 1476 CD GLU 181 2.611 19.332 20.003 1.000.40 1SG 1477 ATOM 1477 OE1 GLU 181 2.600 19.552 18.763 1.00 0.40 1SG1478 ATOM 1478 OE2 GLU 181 3.491 18.649 20.591 1.00 0.40 1SG 1479 ATOM1479 C GLU 181 −0.436 22.026 21.882 1.00 0.40 1SG 1480 ATOM 1480 O GLU181 −0.338 21.316 22.880 1.00 0.40 1SG 1481 ATOM 1481 N ILE 182 −0.42023.358 21.967 1.00 0.45 1SG 1482 ATOM 1482 CA ILE 182 −0.271 24.03523.218 1.00 0.45 1SG 1483 ATOM 1483 CB ILE 182 −0.215 25.523 23.030 1.000.45 1SG 1484 ATOM 1484 CG2 ILE 182 −1.632 26.035 22.727 1.00 0.45 1SG1485 ATOM 1485 CG1 ILE 182 0.434 26.194 24.242 1.00 0.45 1SG 1486 ATOM1486 CD1 ILE 182 0.846 27.638 23.968 1.00 0.45 1SG 1487 ATOM 1487 C ILE182 −1.442 23.681 24.095 1.00 0.45 1SG 1488 ATOM 1488 O ILE 182 −1.33323.685 25.320 1.00 0.45 1SG 1489 ATOM 1489 N VAL 183 −2.588 23.33423.476 1.00 0.70 1SG 1490 ATOM 1490 CA VAL 183 −3.836 23.042 24.139 1.000.70 1SG 1491 ATOM 1491 CB VAL 183 −4.969 22.709 23.210 1.00 0.70 1SG1492 ATOM 1492 CG1 VAL 183 −4.777 21.280 22.675 1.00 0.70 1SG 1493 ATOM1493 CG2 VAL 183 −6.288 22.911 23.975 1.00 0.70 1SG 1494 ATOM 1494 C VAL183 −3.660 21.867 25.044 1.00 0.70 1SG 1495 ATOM 1495 O VAL 183 −4.48321.630 25.924 1.00 0.70 1SG 1496 ATOM 1496 N ARG 184 −2.559 21.12524.841 1.00 0.94 1SG 1497 ATOM 1497 CA ARG 184 −2.154 19.912 25.494 1.000.94 1SG 1498 ATOM 1498 CB ARG 184 −0.905 19.248 24.885 1.00 0.94 1SG1499 ATOM 1499 CG ARG 184 −1.231 18.358 23.679 1.00 0.94 1SG 1500 ATOM1500 CD ARG 184 −1.896 19.098 22.515 1.00 0.94 1SG 1501 ATOM 1501 NE ARG184 −2.140 18.121 21.417 1.00 0.94 1SG 1502 ATOM 1502 CZ ARG 184 −3.30817.418 21.370 1.00 0.94 1SG 1503 ATOM 1503 NH1 ARG 184 −4.260 17.60422.330 1.00 0.94 1SG 1504 ATOM 1504 NH2 ARG 184 −3.529 16.527 20.3621.00 0.94 1SG 1505 ATOM 1505 C ARG 184 −1.943 20.129 26.959 1.00 0.941SG 1506 ATOM 1506 O ARG 184 −1.222 19.364 27.593 1.00 0.94 1SG 1507ATOM 1507 N LYS 185 −2.392 21.277 27.498 1.00 0.95 1SG 1508 ATOM 1508 CALYS 185 −2.288 21.497 28.911 1.00 0.95 1SG 1509 ATOM 1509 CB LYS 185−2.757 22.891 29.363 1.00 0.95 1SG 1510 ATOM 1510 CG LYS 185 −4.25123.152 29.178 1.00 0.95 1SG 1511 ATOM 1511 CD LYS 185 −4.710 24.44829.846 1.00 0.95 1SG 1512 ATOM 1512 CE LYS 185 −4.072 25.696 29.232 1.000.95 1SG 1513 ATOM 1513 NZ LYS 185 −4.569 26.913 29.911 1.00 0.95 1SG1514 ATOM 1514 C LYS 185 −3.080 20.452 29.651 1.00 0.95 1SG 1515 ATOM1515 O LYS 185 −3.585 19.491 29.071 1.00 0.95 1SG 1516 ATOM 1516 N LEU186 −3.166 20.617 30.989 1.00 0.79 1SG 1517 ATOM 1517 CA LEU 186 −3.77019.674 31.888 1.00 0.79 1SG 1518 ATOM 1518 CB LEU 186 −3.641 20.08533.361 1.00 0.79 1SG 1519 ATOM 1515 CG LEU 186 −2.188 20.066 33.855 1.000.79 1SG 1520 ATOM 1520 CD2 LEU 186 −2.110 20.258 35.376 1.00 0.79 1SG1521 ATOM 1521 CD1 LEU 136 −1.334 21.079 33.084 1.00 0.79 1SG 1522 ATOM1522 C LEU 186 −5.225 19.495 31.613 1.00 0.79 1SG 1523 ATOM 1523 O LEU186 −5.729 18.374 31.662 1.00 0.79 1SG 1524 ATOM 1524 N LYS 187 −5.94320.590 31.316 1.00 0.61 1SG 1525 ATOM 1525 CA LYS 187 −7.363 20.49331.145 1.00 0.61 1SG 1526 ATOM 1526 CB LYS 187 −7.958 21.801 30.594 1.000.61 1SG 1527 ATOM 1527 CG LYS 187 −7.638 23.081 31.370 1.00 0.61 1SG1528 ATOM 1528 CD LYS 187 −8.311 23.218 32.734 1.00 0.61 1SG 1529 ATOM1529 CE LYS 187 −8.053 24.585 33.376 1.00 0.61 1SG 1530 ATOM 1530 NZ LYS187 −9.019 24.829 34.469 1.00 0.61 1SG 1531 ATOM 1531 C LYS 187 −7.65519.488 30.069 1.00 0.61 1SG 1532 ATOM 1532 O LYS 187 −8.365 18.50930.296 1.00 0.61 1SG 1533 ATOM 1533 N CYS 188 −7.094 19.702 28.862 1.000.42 1SG 1534 ATOM 1534 CA CYS 188 −7.391 18.827 27.765 1.00 0.42 1SG1535 ATOM 1535 CB CYS 188 −6.912 19.319 26.380 1.00 0.42 1SG 1536 ATOM1536 SG CYS 188 −5.202 18.870 25.940 1.00 0.42 1SG 1537 ATOM 1537 C CYS188 −6.762 17.501 28.018 1.00 0.42 1SG 1538 ATOM 1538 O CYS 188 −7.37316.463 27.772 1.00 0.42 1SG 1539 ATOM 1539 N SER 189 −5.511 17.50828.519 1.00 0.41 1SG 1540 ATOM 1540 CA SER 189 −4.823 16.280 28.777 1.000.41 1SG 1541 ATOM 1541 CB SER 189 −3.344 16.304 28.357 1.00 0.41 1SG1542 ATOM 1542 OG SER 189 −3.237 16.471 26.952 1.00 0.41 1SG 1543 ATOM1543 C SER 189 −4.854 16.116 30.254 1.00 0.41 1SG 1544 ATOM 1544 O SER189 −3.982 16.606 30.966 1.00 0.41 1SG 1545 ATOM 1545 N THR 190 −5.84515.355 30.732 1.00 0.53 1SG 1546 ATOM 1546 CA THR 190 −6.126 15.18232.122 1.00 0.53 1SG 1547 ATOM 1547 CB THR 190 −7.369 14.375 32.371 1.000.53 1SG 1548 ATOM 1548 OG1 THR 190 −7.222 13.059 31.858 1.00 0.53 1SG1549 ATOM 1549 CG2 THR 190 −8.554 15.080 31.689 1.00 0.53 1SG 1550 ATOM1550 C THR 190 −5.002 14.499 32.826 1.00 0.53 1SG 1551 ATOM 1551 O THR190 −4.825 14.718 34.022 1.00 0.53 1SG 1552 ATOM 1552 N GLY 191 −4.13713.747 32.119 1.00 0.49 1SG 1553 ATOM 1553 CA GLY 191 −3.242 12.88132.832 1.00 0.49 1SG 1554 ATOM 1554 C GLY 191 −3.144 11.630 32.035 1.000.49 1SG 1555 ATOM 1555 O GLY 191 −2.973 10.515 32.520 1.00 0.49 1SG1556 ATOM 1556 N GLU 192 −3.307 11.857 30.736 1.00 0.43 1SG 1557 ATOM1557 CA GLU 192 −3.146 10.967 29.646 1.00 0.43 1SG 1558 ATOM 1558 CB GLU192 −2.775 11.853 28.475 1.00 0.43 1SG 1559 ATOM 1559 CG GLU 192 −1.81611.228 27.511 1.00 0.43 1SG 1560 ATOM 1560 CD GLU 192 −1.456 12.36926.602 1.00 0.43 1SG 1561 ATOM 1561 OE1 GLU 192 −2.034 13.473 26.7811.00 0.43 1SG 1562 ATOM 1562 OE2 GLU 192 −0.579 12.159 25.736 1.00 0.431SG 1563 ATOM 1563 C GLU 192 −2.044 9.982 29.880 1.00 0.43 1SG 1564 ATOM1564 O GLU 192 −1.027 10.293 30.492 1.00 0.43 1SG 1565 ATOM 1565 N ASN193 −2.261 8.735 29.401 1.00 0.38 1SG 1566 ATOM 1566 CA ASN 193 −1.2637.702 29.452 1.00 0.38 1SG 1567 ATOM 1567 CB ASN 193 −1.826 6.289 29.7001.00 0.38 1SG 1568 ATOM 1568 CG ASN 193 −2.363 6.199 31.132 1.00 0.381SG 1569 ATOM 1569 OD1 ASN 193 −2.849 5.149 31.552 1.00 0.38 1SG 1570ATOM 1570 ND2 ASN 193 −2.284 7.322 31.898 1.00 0.38 1SG 1571 ATOM 1571 CASN 193 −0.660 7.732 28.087 1.00 0.38 1SG 1572 ATOM 1572 O ASN 193−1.248 8.312 27.187 1.00 0.38 1SG 1573 ATOM 1573 N ASN 194 0.536 7.14327.896 1.00 0.31 1SG 1574 ATOM 1574 CA ASN 194 1.196 7.235 26.625 1.000.31 1SG 1575 ATOM 1575 CB ASN 194 2.158 8.437 26.547 1.00 0.31 1SG 1576ATOM 1576 CG ASN 194 3.279 8.329 27.583 1.00 0.31 1SG 1577 ATOM 1577 OD1ASN 194 4.367 8.822 27.311 1.00 0.31 1SG 1578 ATOM 1578 ND2 ASN 1943.047 7.715 28.774 1.00 0.31 1SG 1579 ATOM 1579 C ASN 194 1.952 5.97026.353 1.00 0.31 1SG 1580 ATOM 1580 O ASN 194 2.213 5.187 27.259 1.000.31 1SG 1581 ATOM 1581 N LEU 195 2.333 5.753 25.073 1.00 0.36 1SG 1582ATOM 1582 CA LEU 195 2.923 4.528 24.592 1.00 0.36 1SG 1583 ATOM 1583 CBLEU 195 2.445 4.261 23.151 1.00 0.36 1SG 1584 ATOM 1584 CG LEU 195 2.4812.824 22.642 1.00 0.36 1SG 1585 ATOM 1585 CD2 LEU 195 3.842 2.220 22.8941.00 0.36 1SG 1586 ATOM 1586 CD1 LEU 195 2.025 2.739 21.176 1.00 0.361SG 1587 ATOM 1587 C LEU 195 4.407 4.737 24.484 1.00 0.36 1SG 1588 ATOM1588 O LEU 195 4.852 5.807 24.082 1.00 0.36 1SG 1589 ATOM 1589 N GLU 1965.206 3.715 24.858 1.00 0.49 1SG 1590 ATOM 1590 CA GLU 196 6.647 3.73724.805 1.00 0.49 1SG 1591 ATOM 1591 CB GLU 196 7.255 2.544 25.558 1.000.49 1SG 1592 ATOM 1592 CG GLU 196 6.976 2.605 27.060 1.00 0.49 1SG 1593ATOM 1593 CD GLU 196 7.225 1.229 27.649 1.00 0.49 1SG 1594 ATOM 1594 OE1GLU 196 6.490 0.289 27.247 1.00 0.49 1SG 1595 ATOM 1595 OE2 GLU 1968.145 1.092 28.501 1.00 0.49 1SG 1596 ATOM 1596 C GLU 196 7.154 3.71623.384 1.00 0.49 1SG 1597 ATOM 1597 O GLU 196 8.151 4.353 23.061 1.000.49 1SG 1598 ATOM 1598 N THR 197 6.495 2.973 22.481 1.00 0.53 1SG 1599ATOM 1599 CA THR 197 6.961 2.849 21.127 1.00 0.53 1SG 1600 ATOM 1600 CBTHR 197 6.639 1.496 20.537 1.00 0.53 1SG 1601 ATOM 1601 OG1 THR 1977.221 1.359 19.255 1.00 0.53 1SG 1602 ATOM 1602 CG2 THR 197 5.121 1.32220.410 1.00 0.53 1SG 1603 ATOM 1603 C THR 197 6.321 3.916 20.278 1.000.53 1SG 1604 ATOM 1604 O THR 197 5.098 4.056 20.269 1.00 0.53 1SG 1605ATOM 1605 N GLU 198 7.132 4.711 19.530 1.00 0.60 1SG 1606 ATOM 1606 CAGLU 198 6.509 5.750 18.749 1.00 0.60 1SG 1607 ATOM 1607 CB GLU 198 7.1757.140 18.659 1.00 0.60 1SG 1608 ATOM 1608 CG GLU 198 8.404 7.256 17.7601.00 0.60 1SG 1609 ATOM 1609 CD GLU 198 8.635 8.745 17.524 1.00 0.60 1SG1610 ATOM 1610 OE1 GLU 198 8.621 9.514 18.521 1.00 0.60 1SG 1611 ATOM1611 OE2 GLU 198 8.815 9.133 16.338 1.00 0.60 1SG 1612 ATOM 1612 C GLU198 6.375 5.319 17.334 1.00 0.60 1SG 1613 ATOM 1613 O GLU 198 7.0784.431 16.853 1.00 0.60 1SG 1614 ATOM 1614 N LYS 199 5.389 5.931 16.6521.00 0.87 1SG 1615 ATOM 1615 CA LYS 199 5.135 5.611 15.284 1.00 0.87 1SG1616 ATOM 1616 CB LYS 199 3.726 5.970 14.829 1.00 0.87 1SG 1617 ATOM1617 CG LYS 199 2.775 4.967 15.474 1.00 0.87 1SG 1618 ATOM 1618 CD LYS199 3.159 3.529 15.108 1.00 0.87 1SG 1619 ATOM 1619 CE LYS 199 2.5662.455 16.021 1.00 0.87 1SG 1620 ATOM 1620 NZ LYS 199 3.445 2.236 17.1911.00 0.87 1SG 1621 ATOM 1621 C LYS 199 6.191 6.129 14.346 1.00 0.87 1SG1622 ATOM 1622 O LYS 199 6.539 5.356 13.454 1.00 0.87 1SG 1623 ATOM 1623N MET 200 6.651 7.422 14.465 1.00 0.98 1SG 1624 ATOM 1624 CA MET 2007.862 7.930 13.820 1.00 0.98 1SG 1625 ATOM 1625 CB MET 200 8.613 6.97912.873 1.00 0.98 1SG 1626 ATOM 1626 CG MET 200 9.520 6.064 13.668 1.000.98 1SG 1627 ATOM 1627 SD MET 200 10.555 6.919 14.902 1.00 0.98 1SG1628 ATOM 1628 CE MET 200 11.090 8.298 13.848 1.00 0.98 1SG 1629 ATOM1629 C MET 200 8.031 9.439 13.498 1.00 0.98 1SG. 1630 ATOM 1630 O MET200 7.334 10.292 14.044 1.00 0.98 1SG 1631 ATOM 1631 N PRO 201 8.9689.735 12.576 1.00 0.72 1SG 1632 ATOM 1632 CA PRO 201 9.733 10.972 12.4881.00 0.72 1SG 1633 ATOM 1633 CD PRO 201 8.689 9.385 11.183 1.00 0.72 1SG1634 ATOM 1634 CB PRO 201 10.748 10.658 11.401 1.00 0.72 1SG 1635 ATOM1635 CG PRO 201 9.934 9.829 10.392 1.00 0.72 1SG 1636 ATOM 1636 C PRO201 9.331 12.412 12.295 1.00 0.72 1SG 1637 ATOM 1637 O PRO 201 9.88213.162 13.089 1.00 0.72 1SG. 1638 ATOM 1638 N PRO 202 8.348 12.84511.553 1.00 0.40 1SG 1639 ATOM 1639 CA PRO 202 8.384 14.188 10.939 1.000.40 1SG 1640 ATOM 1640 CD PRO 202 7.199 12.778 12.433 1.00 0.40 1SG1641 ATOM 1641 CB PRO 202 7.134 14.927 11.379 1.00 0.40 1SG 1642 ATOM1642 CG PRO 202 6.769 14.230 12.684 1.00 0.40 1SG 1643 ATOM 1643 C PRO202 9.570 15.077 11.219 1.00 0.40 1SG 1644 ATOM 1644 O PRO 202 9.51315.877 12.152 1.00 0.40 1SG 1645 ATOM 1645 N ASN 203 10.644 14.95310.409 1.00 0.47 1SG 1646 ATOM 1646 CA ASN 203 11.844 15.721 10.593 1.000.47 1SG 1647 ATOM 1647 CB ASN 203 12.987 15.269 9.670 1.00 0.47 1SG1648 ATOM 1648 CG ASN 203 13.416 13.871 10.092 1.00 0.47 1SG 1649 ATOM1649 OD1 ASN 203 13.021 13.374 11.145 1.00 0.47 1SG 1650 ATOM 1650 ND2ASN 203 14.257 13.218 9.246 1.00 0.47 1SG 1651 ATOM 1651 C ASN 20311.589 17.166 10.296 1.00 0.47 1SG 1652 ATOM 1652 O ASN 203 11.91018.038 11.102 1.00 0.47 1SG 1653 ATOM 1653 N LYS 204 10.981 17.458 9.1291.00 0.74 1SG 1654 ATOM 1654 CA LYS 204 10.739 18.822 8.757 1.00 0.741SG 1655 ATOM 1655 CB LYS 204 11.082 19.157 7.297 1.00 0.74 1SG 1656ATOM 1656 CG LYS 204 12.541 19.543 7.079 1.00 0.74 1SG 1657 ATOM 1657 CDLYS 204 12.923 20.838 7.796 1.00 0.74 1SG 1658 ATOM 1658 CE LYS 20412.268 22.082 7.192 1.00 0.74 1SG 1659 ATOM 1659 NZ LYS 204 12.46823.246 8.085 1.00 0.74 1SG 1660 ATOM 1660 C LYS 204 9.289 19.088 8.9051.00 0.74 1SG 1661 ATOM 1661 O LYS 204 8.452 18.240 8.600 1.00 0.74 1SG1662 ATOM 1662 N GLU 205 8.956 20.293 9.396 1.00 0.65 1SG 1663 ATOM 1663CA GLU 205 7.577 20.605 9.569 1.00 0.65 1SG 1664 ATOM 1664 CB GLU 2056.975 19.931 10.822 1.00 0.65 1SG 1665 ATOM 1665 CG GLU 205 5.443 19.91010.892 1.00 0.65 1SG 1666 ATOM 1666 CD GLU 205 4.968 20.871 11.975 1.000.65 1SG 1667 ATOM 1667 OE1 GLU 205 5.840 21.460 12.669 1.00 0.65 1SG1668 ATOM 1668 OE2 GLU 205 3.726 21.021 12.128 1.00 0.65 1SG 1669 ATOM1669 C GLU 205 7.479 22.085 9.694 1.00 0.65 1SG 1670 ATOM 1670 O GLU 2058.408 22.817 9.358 1.00 0.65 1SG 1671 ATOM 1671 N GLU 206 6.310 22.55510.156 1.00 0.61 1SG 1672 ATOM 1672 CA GLU 206 6.061 23.950 10.336 1.000.61 1SG 1673 ATOM 1673 CB GLU 206 4.644 24.197 10.882 1.00 0.61 1SG1674 ATOM 1674 CG GLU 206 4.263 25.669 11.025 1.00 0.61 1SG 1675 ATOM1675 CD GLU 206 4.832 26.209 12.331 1.00 0.61 1SG 1676 ATOM 1676 OE1 GLU206 5.241 25.385 13.191 1.00 0.61 1SG 1677 ATOM 1677 OE2 GLU 206 4.85527.459 12.488 1.00 0.61 1SG 1678 ATOM 1678 C GLU 206 7.043 24.445 11.3461.00 0.61 1SG 1679 ATOM 1679 O GLU 206 7.646 25.503 11.178 1.00 0.611SG. 1680 ATOM 1680 N ARG 207 7.243 23.660 12.421 1.00 0.63 1SG 1681ATOM 1681 CA ARG 207 8.144 24.047 13.465 1.00 0.63 1SG 1682 ATOM 1682 CBARG 207 8.114 23.143 14.705 1.00 0.63 1SG 1683 ATOM 1683 CG ARG 2076.758 22.994 15.381 1.00 0.63 1SG 1684 ATOM 1684 CD ARG 207 6.875 22.27016.722 1.00 0.63 1SG 1685 ATOM 1685 NE ARG 207 7.628 21.008 16.470 1.000.63 1SG 1686 ATOM 1686 CZ ARG 207 8.693 20.677 17.258 1.00 0.63 1SG1687 ATOM 1687 NH1 ARG 207 9.058 21.487 18.294 1.00 0.63 1SG 1688 ATOM1688 NH2 ARG 207 9.402 19.539 17.003 1.00 0.63 1SG 1689 ATOM 1689 C ARG207 9.535 23.892 12.952 1.00 0.63 1SG 1690 ATOM 1690 O ARG 207 9.76623.349 11.873 1.00 0.63 1SG 1691 ATOM 1691 N TRP 208 10.507 24.38113.745 1.00 0.44 1SG 1692 ATOM 1692 CA TRP 208 11.884 24.287 13.370 1.000.44 1SG 1693 ATOM 1693 CB TRP 208 12.803 25.260 14.131 1.00 0.44 1SG1694 ATOM 1694 CG TRP 208 12.598 26.712 13.772 1.00 0.44 1SG 1695 ATOM1695 CD2 TRP 208 13.286 27.802 14.405 1.00 0.44 1SG 1696 ATOM 1696 CD1TRP 208 11.775 27.267 12.835 1.00 0.44 1SG 1697 ATOM 1697 NE1 TRP 20811.907 28.635 12.845 1.00 0.44 1SG 1698 ATOM 1698 CE2 TRP 208 12.83428.978 13.807 1.00 0.44 1SG 1699 ATOM 1699 CE3 TRP 208 14.217 27.82115.403 1.00 0.44 1SG 1700 ATOM 1700 CZ2 TRP 208 13.309 30.196 14.2011.00 0.44 1SG 1701 ATOM 1701 CZ3 TRP 208 14.695 29.051 15.798 1.00 0.441SG 1702 ATOM 1702 CH2 TRP 208 14.249 30.215 15.208 1.00 0.44 1SG 1703ATOM 1703 C TRP 208 12.364 22.899 13.651 1.00 0.44 1SG 1704 ATOM 1704 OTRP 208 11.807 22.179 14.480 1.00 0.44 1SG 1705 ATOM 1705 N LYS 20913.417 22.499 12.913 1.00 0.42 1SG 1706 ATOM 1706 CA LYS 209 14.05821.217 12.989 1.00 0.42 1SG 1707 ATOM 1707 CB LYS 209 15.077 20.98411.863 1.00 0.42 1SG 1708 ATOM 1708 CG LYS 209 14.441 20.825 10.484 1.000.42 1SG 1709 ATOM 1709 CD LYS 209 15.440 20.941 9.330 1.00 0.42 1SG1710 ATOM 1710 CE LYS 209 16.275 19.679 9.105 1.00 0.42 1SG 1711 ATOM1711 NZ LYS 209 17.208 19.887 7.975 1.00 0.42 1SG 1712 ATOM 1712 C LYS209 14.812 21.086 14.273 1.00 0.42 1SG 1713 ATOM 1713 O LYS 209 14.96619.983 14.792 1.00 0.42 1SG 1714 ATOM 1714 N LYS 210 15.290 22.21514.826 1.00 0.56 1SG 1715 ATOM 1715 CA LYS 210 16.187 22.189 15.947 1.000.56 1SG 1716 ATOM 1716 CB LYS 210 16.462 23.599 16.500 1.00 0.56 1SG1717 ATOM 1717 CG LYS 210 17.416 23.626 17.696 1.00 0.56 1SG 1718 ATOM1718 CD LYS 210 17.902 25.032 18.053 1.00 0.56 1SG 1719 ATOM 1719 CE LYS210 16.810 25.915 18.660 1.00 0.56 1SG 1720 ATOM 1720 NZ LYS 210 17.35627.253 18.976 1.00 0.56 1SG 1721 ATOM 1721 C LYS 210 15.623 21.37217.068 1.00 0.56 1SG 1722 ATOM 1722 O LYS 210 16.328 20.531 17.626 1.000.56 1SG 1723 ATOM 1723 N ARG 211 14.342 21.570 17.423 1.00 0.69 1SG1724 ATOM 1724 CA ARG 211 13.815 20.805 18.519 1.00 0.69 1SG 1725 ATOM1725 CB ARG 211 12.324 21.057 18.792 1.00 0.69 1SG 1726 ATOM 1726 CG ARG211 12.017 22.392 19.460 1.00 0.69 1SG 1727 ATOM 1727 CD ARG 211 12.18422.374 20.980 1.00 0.69 1SG 1728 ATOM 1728 NE ARG 211 13.573 22.81121.292 1.00 0.69 1SG 1729 ATOM 1729 CZ ARG 211 14.495 21.917 21.750 1.000.69 1SG 1730 ATOM 1730 NH1 ARG 211 14.166 20.597 21.860 1.00 0.69 1SG1731 ATOM 1731 NH2 ARG 211 15.732 22.354 22.127 1.00 0.69 1SG 1732 ATOM1732 C ARG 211 13.905 19.362 18.159 1.00 0.69 1SG 1733 ATOM 1733 O ARG211 14.318 18.531 18.964 1.00 0.69 1SG 1734 ATOM 1734 N TYR 212 13.52819.027 16.917 1.00 0.58 1SG 1735 ATOM 1735 CA TYR 212 13.511 17.65516.509 1.00 0.58 1SG 1736 ATOM 1736 CB TYR 212 13.013 17.466 15.064 1.000.58 1SG 1737 ATOM 1737 CG TYR 212 13.052 16.004 14.771 1.00 0.58 1SG1738 ATOM 1738 CD1 TYR 212 14.176 15.401 14.255 1.00 0.58 1SG 1739 ATOM1739 CD2 TYR 212 11.949 15.227 15.027 1.00 0.58 1SG 1740 ATOM 1740 CE1TYR 212 14.195 14.050 13.995 1.00 0.58 1SG 1741 ATOM 1741 CE2 TYR 21211.962 13.878 14.768 1.00 0.58 1SG 1742 ATOM 1742 CZ TYR 212 13.08613.284 14.251 1.00 0.58 1SG 1743 ATOM 1743 OH TYR 212 13.100 11.89813.986 1.00 0.58 1SG 1744 ATOM 1744 C TYR 212 14.896 17.101 16.552 1.000.58 1SG 1745 ATOM 1745 O TYR 212 15.115 15.988 17.029 1.00 0.58 1SG1746 ATOM 1746 N ALA 213 15.874 17.881 16.066 1.00 0.38 1SG 1747 ATOM1747 CA ALA 213 17.215 17.394 15.957 1.00 0.38 1SG 1748 ATOM 1748 CB ALA213 18.172 18.428 15.339 1.00 0.38 1SG 1749 ATOM 1749 C ALA 213 17.73117.053 17.314 1.00 0.38 1SG 1750 ATOM 1750 O ALA 213 18.394 16.03317.491 1.00 0.38 1SG 1751 ATOM 1751 N VAL 214 17.423 17.888 18.321 1.000.43 1SG 1752 ATOM 1752 CA VAL 214 17.956 17.640 19.626 1.00 0.43 1SG1753 ATOM 1753 CB VAL 214 17.712 18.746 20.617 1.00 0.43 1SG 1754 ATOM1754 CG1 VAL 214 18.334 20.044 20.076 1.00 0.43 1SG 1755 ATOM 1755 CG2VAL 214 16.212 18.832 20.917 1.00 0.43 1SG 1756 ATOM 1756 C VAL 21417.321 16.403 20.173 1.00 0.43 1SG 1757 ATOM 1757 O VAL 214 16.83715.544 19.438 1.00 0.43 1SG 1758 ATOM 1758 N VAL 215 17.345 16.29221.512 1.00 0.55 1SG 1759 ATOM 1759 CA VAL 215 16.841 15.174 22.253 1.000.55 1SG 1760 ATOM 1760 CB VAL 215 17.079 15.309 23.728 1.00 0.55 1SG1761 ATOM 1761 CG1 VAL 215 16.305 16.536 24.240 1.00 0.55 1SG 1762 ATOM1762 CG2 VAL 215 16.681 13.991 24.412 1.00 0.55 1SG 1763 ATOM 1763 C VAL215 15.367 15.064 22.035 1.00 0.55 1SG 1764 ATOM 1764 O VAL 215 14.79613.983 22.166 1.00 0.55 1SG 1765 ATOM 1765 N ASP 216 14.713 16.18921.695 1.00 0.50 1SG 1766 ATOM 1766 CA ASP 216 13.285 16.216 21.559 1.000.50 1SG 1767 ATOM 1767 CB ASP 216 12.792 17.582 21.035 1.00 0.50 1SG1768 ATOM 1768 CG ASP 216 11.275 17.673 21.136 1.00 0.50 1SG 1769 ATOM1769 OD1 ASP 216 10.599 16.619 20.998 1.00 0.50 1SG 1770 ATOM 1770 OD2ASP 216 10.773 18.808 21.355 1.00 0.50 1SG 1771 ATOM 1771 C ASP 21612.881 15.152 20.590 1.00 0.50 1SG 1772 ATOM 1772 O ASP 216 11.93814.404 20.844 1.00 0.50 1SG 1773 ATOM 1773 N GLY 217 13.598 15.02919.460 1.00 0.56 1SG 1774 ATOM 1774 CA GLY 217 13.222 14.016 18.523 1.000.56 1SG 1775 ATOM 1775 C GLY 217 14.476 13.384 18.026 1.00 0.56 1SG1776 ATOM 1776 O GLY 217 15.536 13.515 18.633 1.00 0.56 1SG 1777 ATOM1777 N LYS 218 14.338 12.630 16.921 1.00 0.61 1SG 1778 ATOM 1778 CA LYS218 15.368 11.927 16.211 1.00 0.61 1SG 1779 ATOM 1779 CB LYS 218 16.63812.752 15.915 1.00 0.61 1SG 1780 ATOM 1780 CG LYS 218 17.659 12.81017.054 1.00 0.61 1SG 1781 ATOM 1781 CD LYS 218 19.029 13.325 16.607 1.000.61 1SG 1782 ATOM 1782 CE LYS 218 20.115 13.220 17.681 1.00 0.61 1SG1783 ATOM 1783 NZ LYS 218 19.821 14.143 18.799 1.00 0.61 1SG 1784 ATOM1784 C LYS 218 15.752 10.738 17.031 1.00 0.61 1SG 1785 ATOM 1785 O LYS218 15.934 9.640 16.508 1.00 0.61 1SG 1786 ATOM 1786 N LEU 219 15.81610.925 18.362 1.00 0.51 1SG 1787 ATOM 1787 CA LEU 219 16.168 9.88319.275 1.00 0.51 1SG 1788 ATOM 1788 CB LEU 219 16.306 10.374 20.725 1.000.51 1SG 1789 ATOM 1789 CG LEU 219 17.292 11.543 20.892 1.00 0.51 1SG1790 ATOM 1790 CD2 LEU 219 18.524 11.385 19.992 1.00 0.51 1SG 1791 ATOM1791 CD1 LEU 219 17.626 11.779 22.373 1.00 0.51 1SG 1792 ATOM 1792 C LEU219 15.053 8.897 19.273 1.00 0.51 1SG 1793 ATOM 1793 O LEU 219 15.2837.692 19.367 1.00 0.51 1SG 1794 ATOM 1794 N THR 220 13.805 9.408 19.1711.00 0.58 1SG 1795 ATOM 1795 CA THR 220 12.651 8.556 19.206 1.00 0.581SG 1796 ATOM 1796 CB THR 220 11.352 9.247 18.887 1.00 0.58 1SG 1797ATOM 1797 OG1 THR 220 11.317 9.678 17.535 1.00 0.58 1SG 1798 ATOM 1798CG2 THR 220 11.215 10.470 19.794 1.00 0.58 1SG 1799 ATOM 1799 C THR 22012.843 7.519 18.158 1.00 0.58 1SG 1800 ATOM 1800 O THR 220 12.995 7.81716.974 1.00 0.58 1SG 1801 ATOM 1801 N ASN 221 12.846 6.252 18.589 1.000.55 1SG 1802 ATOM 1802 CA ASN 221 13.104 5.188 17.676 1.00 0.55 1SG1803 ATOM 1803 CB ASN 221 13.642 3.935 18.391 1.00 0.55 1SG 1804 ATOM1804 CG ASN 221 14.383 3.076 17.383 1.00 0.55 1SG 1805 ATOM 1805 OD1 ASN221 15.034 3.600 16.480 1.00 0.55 1SG 1806 ATOM 1806 ND2 ASN 221 14.2871.728 17.537 1.00 0.55 1SG 1807 ATOM 1807 C ASN 221 11.827 4.815 17.0011.00 0.55 1SG 1808 ATOM 1808 O ASN 221 10.737 5.008 17.537 1.00 0.55 1SG1809 ATOM 1809 N THR 222 11.956 4.277 15.775 1.00 0.31 1SG 1810 ATOM1810 CA THR 222 10.843 3.810 15.008 1.00 0.31 1SG 1811 ATOM 1811 CB THR222 11.213 3.520 13.580 1.00 0.31 1SG 1812 ATOM 1812 OG1 THR 222 11.7984.656 12.961 1.00 0.31 1SG 1813 ATOM 1813 CG2 THR 222 9.948 3.086 12.8231.00 0.31 1SG 1814 ATOM 1814 C THR 222 10.513 2.475 15.569 1.00 0.31 1SG1815 ATOM 1815 O THR 222 11.386 1.811 16.126 1.00 0.31 1SG 1816 ATOM1816 N GLY 223 9.241 2.048 15.465 1.00 0.40 1SG 1817 ATOM 1817 CA GLY223 8.988 0.702 15.872 1.00 0.40 1SG 1818 ATOM 1818 C GLY 223 9.829−0.095 14.932 1.00 0.40 1SG 1819 ATOM 1819 O GLY 223 9.714 0.042 13.7151.00 0.40 1SG 1820 ATOM 1820 N ILE 224 10.688 −0.967 15.485 1.00 0.691SG 1821 ATOM 1821 CA ILE 224 11.634 −1.698 14.697 1.00 0.69 1SG 1822ATOM 1822 CB ILE 224 12.486 −2.619 15.528 1.00 0.69 1SG 1823 ATOM 1823CG2 ILE 224 11.590 −3.778 15.993 1.00 0.69 1SG 1824 ATOM 1824 CG1 ILE224 13.740 −3.077 14.762 1.00 0.69 1SG 1825 ATOM 1825 CD1 ILE 224 14.729−1.949 14.476 1.00 0.69 1SG 1826 ATOM 1826 C ILE 224 10.896 −2.51913.693 1.00 0.69 1SG 1827 ATOM 1827 O ILE 224 9.669 −2.496 13.617 1.000.69 1SG 1828 ATOM 1828 N VAL 225 11.655 −3.268 12.876 1.00 0.69 1SG1829 ATOM 1829 CA VAL 225 11.085 −4.083 11.852 1.00 0.69 1SG 1830 ATOM1830 CB VAL 225 12.110 −4.858 11.078 1.00 0.69 1SG 1831 ATOM 1831 CG1VAL 225 12.842 −5.801 12.047 1.00 0.69 1SG 1832 ATOM 1832 CG2 VAL 22511.401 −5.583 9.921 1.00 0.69 1SG 1833 ATOM 1833 C VAL 225 10.191 −5.06412.521 1.00 0.69 1SG 1834 ATOM 1834 O VAL 225 9.142 −5.417 11.985 1.000.69 1SG 1835 ATOM 1835 N LYS 226 10.576 −5.538 13.716 1.00 0.47 1SG1836 ATOM 1836 CA LYS 226 9.745 −6.500 14.373 1.00 0.47 1SG 1837 ATOM1837 CB LYS 226 10.342 −7.033 15.685 1.00 0.47 1SG 1838 ATOM 1838 CG LYS226 11.598 −7.881 15.474 1.00 0.47 1SG 1839 ATOM 1839 CD LYS 226 11.357−9.129 14.623 1.00 0.47 1SG 1840 ATOM 1840 CE LYS 226 12.613 −9.97614.410 1.00 0.47 1SG 1841 ATOM 1841 NZ LYS 226 12.292 −11.160 13.5791.00 0.47 1SG 1842 ATOM 1842 C LYS 226 8.439 −5.855 14.687 1.00 0.47 1SG1843 ATOM 1843 O LYS 226 8.384 −4.798 15.315 1.00 0.47 1SG 1844 ATOM1844 N ALA 227 7.339 −6.474 14.220 1.00 0.41 1SG 1845 ATOM 1845 CA ALA227 6.052 −5.926 14.522 1.00 0.41 1SG 1846 ATOM 1846 CB ALA 227 4.940−6.333 13.540 1.00 0.41 1SG 1847 ATOM 1847 C ALA 227 5.654 −6.458 15.8521.00 0.41 1SG 1848 ATOM 1848 O ALA 227 5.776 −7.657 16.097 1.00 0.41 1SG1849 ATOM 1849 N PRO 228 5.276 −5.592 16.752 1.00 0.60 1SG 1850 ATOM1850 CA PRO 228 4.769 −6.131 17.982 1.00 0.60 1SG 1851 ATOM 1851 CD PRO228 6.136 −4.443 16.994 1.00 0.60 1SG 1852 ATOM 1852 CB PRO 228 5.171−5.162 19.091 1.00 0.60 1SG 1853 ATOM 1853 CG PRO 228 6.388 −4.42518.510 1.00 0.60 1SG 1854 ATOM 1854 C PRO 228 3.288 −6.331 17.899 1.000.60 1SG 1855 ATOM 1855 O PRO 228 2.588 −5.321 17.831 1.00 0.60 1SG 1856ATOM 1856 N PRO 229 2.763 −7.521 17.943 1.00 0.71 1SG 1857 ATOM 1857 CAPRO 229 1.332 −7.594 17.975 1.00 0.71 1SG 1858 ATOM 1858 CD PRO 2293.332 −8.598 17.148 1.00 0.71 1SG 1859 ATOM 1859 CB PRO 229 0.954 −8.97317.441 1.00 0.71 1SG 1860 ATOM 1860 CG PRO 229 2.136 −9.341 16.529 1.000.71 1SG 1861 ATOM 1861 C PRO 229 0.918 −7.365 19.386 1.00 0.71 1SG 1862ATOM 1862 O PRO 229 1.610 −7.864 20.272 1.00 0.71 1SG 1863 ATOM 1863 NPRO 230 −0.127 −6.634 19.642 1.00 0.69 1SG 1864 ATOM 1864 CA PRO 230−0.499 −6.519 21.020 1.00 0.69 1SG 1865 ATOM 1865 CD PRO 230 −0.304−5.374 18.936 1.00 0.69 1SG 1866 ATOM 1866 CB PRO 230 −1.248 −5.19921.162 1.00 0.69 1SG 1867 ATOM 1867 CG PRO 230 −0.688 −4.345 20.012 1.000.69 1SG 1868 ATOM 1868 C PRO 230 −1.283 −7.717 21.430 1.00 0.69 1SG1869 ATOM 1869 O PRO 230 −2.272 −8.032 20.769 1.00 0.69 1SG 1870 ATOM1870 N LEU 231 −0.888 −8.358 22.545 1.00 0.82 1SG 1871 ATOM 1871 CA LEU231 −1.555 −9.538 23.003 1.00 0.82 1SG 1872 ATOM 1872 CB LEU 231 −0.584−10.621 23.507 1.00 0.82 1SG 1873 ATOM 1873 CG LEU 231 0.434 −11.04322.423 1.00 0.82 1SG 1874 ATOM 1874 CD2 LEU 231 1.430 −9.916 22.104 1.000.82 1SG 1875 ATOM 1875 CD1 LEU 231 −0.276 −11.578 21.167 1.00 0.82 1SG1876 ATOM 1876 C LEU 231 −2.426 −9.106 24.128 1.00 0.82 1SG 1877 ATOM1877 O LEU 231 −2.798 −7.936 24.206 1.00 0.82 1SG 1878 ATOM 1878 N LYS232 −2.800 −10.045 25.018 1.00 0.92 1SG 1879 ATOM 1879 CA LYS 232 −3.628−9.652 26.116 1.00 0.92 1SG 1880 ATOM 1880 CB LYS 232 −4.042 −10.82027.031 1.00 0.92 1SG 1881 ATOM 1881 CG LYS 232 −2.891 −11.666 27.5771.00 0.92 1SG 1882 ATOM 1882 CD LYS 232 −3.366 −12.743 28.555 1.00 0.921SG 1883 ATOM 1883 CE LYS 232 −4.558 −13.545 28.024 1.00 0.92 1SG 1884ATOM 1884 NZ LYS 232 −4.235 −14.122 26.698 1.00 0.92 1SG 1885 ATOM 1885C LYS 232 −2.868 −8.608 26.860 1.00 0.92 1SG 1886 ATOM 1886 O LYS 232−1.638 −8.609 26.866 1.00 0.92 1SG 1887 ATOM 1887 N THR 233 −3.576−7.639 27.468 1.00 0.79 1SG 1888 ATOM 1888 CA THR 233 −2.790 −6.59928.047 1.00 0.79 1SG 1889 ATOM 1889 CB THR 233 −2.806 −5.346 27.227 1.000.79 1SG 1890 ATOM 1890 OG1 THR 233 −1.629 −4.597 27.468 1.00 0.79 1SG1891 ATOM 1891 CG2 THR 233 −4.033 −4.511 27.621 1.00 0.79 1SG 1892 ATOM1892 C THR 233 −3.298 −6.284 29.416 1.00 0.79 1SG 1893 ATOM 1893 O THR233 −4.498 −6.267 29.686 1.00 0.79 1SG 1894 ATOM 1894 N PRO 234 −2.360−6.085 30.297 1.00 0.58 1SG 1895 ATOM 1895 CA PRO 234 −2.661 −5.67531.639 1.00 0.58 1SG 1896 ATOM 1896 CD PRO 234 −1.082 −6.769 30.209 1.000.58 1SG 1897 ATOM 1897 CB PRO 234 −1.411 −5.975 32.469 1.00 0.58 1SG1898 ATOM 1898 CG PRO 234 −0.308 −6.264 31.434 1.00 0.58 1SG 1899 ATOM1899 C PRO 234 −3.049 −4.234 31.615 1.00 0.58 1SG 1900 ATOM 1900 O PRO234 −3.593 −3.744 32.602 1.00 0.58 1SG 1901 ATOM 1901 N LEU 235 −2.754−3.547 30.498 1.00 0.33 1SG 1902 ATOM 1902 CA LEU 235 −3.054 −2.16330.303 1.00 0.33 1SG 1903 ATOM 1903 CB LEU 235 −2.532 −1.602 28.971 1.000.33 1SG 1904 ATOM 1904 CG LEU 235 −1.005 −1.686 28.791 1.00 0.33 1SG1905 ATOM 1905 CD2 LEU 235 −0.250 −1.173 30.026 1.00 0.33 1SG 1906 ATOM1906 CD1 LEU 235 −0.573 −0.994 27.486 1.00 0.33 1SG 1907 ATOM 1907 C LEU235 −4.533 −2.067 30.239 1.00 0.33 1SG 1908 ATOM 1908 O LEU 235 −5.098−1.000 30.482 1.00 0.33 1SG 1909 ATOM 1909 N PHE 236 −5.179 −3.21229.933 1.00 0.17 1SG 1910 ATOM 1910 CA PHE 236 −6.583 −3.250 29.668 1.000.17 1SG 1911 ATOM 1911 CB PHE 236 −7.181 −4.654 29.503 1.00 0.17 1SG1912 ATOM 1912 CG PHE 236 −8.538 −4.365 28.986 1.00 0.17 1SG 1913 ATOM1913 CD1 PHE 236 −8.698 −4.079 27.651 1.00 0.17 1SG 1914 ATOM 1914 CD2PHE 236 −9.628 −4.329 29.824 1.00 0.17 1SG 1915 ATOM 1915 CE1 PHE 236−9.939 −3.791 27.144 1.00 0.17 1SG 1916 ATOM 1916 CE2 PHE 236 −10.873−4.041 29.321 1.00 0.17 1SG 1917 ATOM 1917 CZ PHE 236 −11.032 −3.77227.979 1.00 0.17 1SG 1918 ATOM 1918 C PHE 236 −7.305 −2.580 30.786 1.000.17 1SG 1919 ATOM 1919 O PHE 236 −8.289 −1.882 30.550 1.00 0.17 1SG1920 ATOM 1920 N SER 237 −6.855 −2.761 32.038 1.00 0.12 1SG 1921 ATOM1921 CA SER 237 −7.507 −2.031 33.084 1.00 0.12 1SG 1922 ATOM 1922 CB SER237 −7.842 −2.886 34.319 1.00 0.12 1SG 1923 ATOM 1923 OG SER 237 −8.801−3.881 33.990 1.00 0.12 1SG 1924 ATOM 1924 C SER 237 −6.558 −0.96433.536 1.00 0.12 1SG 1925 ATOM 1925 O SER 237 −5.378 −1.222 33.759 1.000.12 1SG 1926 ATOM 1926 N GLY 238 −7.054 0.285 33.653 1.00 0.17 1SG 1927ATOM 1927 CA GLY 238 −6.245 1.372 34.123 1.00 0.17 1SG 1928 ATOM 1928 CGLY 238 −5.914 1.061 35.542 1.00 0.17 1SG 1929 ATOM 1929 O GLY 238−4.824 1.361 36.028 1.00 0.17 1SG 1930 ATOM 1930 N SER 239 −6.877 0.44536.246 1.00 0.26 1SG 1931 ATOM 1931 CA SER 239 −6.690 0.109 37.621 1.000.26 1SG 1932 ATOM 1932 CB SER 239 −7.929 −0.567 38.226 1.00 0.26 1SG1933 ATOM 1933 OG SER 239 −8.203 −1.774 37.531 1.00 0.26 1SG 1934 ATOM1934 C SER 239 −5.541 −0.846 37.721 1.00 0.26 1SG 1935 ATOM 1935 O SER239 −4.690 −0.710 38.599 1.00 0.26 1SG 1936 ATOM 1936 N ALA 240 −5.475−1.840 36.816 1.00 0.18 1SG 1937 ATOM 1937 CA ALA 240 −4.411 −2.80336.869 1.00 0.18 1SG 1938 ATOM 1938 CB ALA 240 −4.550 −3.899 35.801 1.000.18 1SG 1939 ATOM 1939 C ALA 240 −3.127 −2.086 36.610 1.00 0.18 1SG1940 ATOM 1940 O ALA 240 −2.107 −2.337 37.251 1.00 0.18 1SG 1941 ATOM1941 N TYR 241 −3.170 −1.150 35.650 1.00 0.15 1SG 1942 ATOM 1942 CA TYR241 −2.038 −0.388 35.217 1.00 0.15 1SG 1943 ATOM 1943 CB TYR 241 −2.3740.379 33.926 1.00 0.15 1SG 1944 ATOM 1944 CG TYR 241 −1.202 1.177 33.4801.00 0.15 1SG 1945 ATOM 1945 CD1 TYR 241 −0.157 0.573 32.818 1.00 0.151SG 1946 ATOM 1946 CD2 TYR 241 −1.170 2.531 33.700 1.00 0.15 1SG 1947ATOM 1947 CE1 TYR 241 0.922 1.317 32.401 1.00 0.15 1SG 1948 ATOM 1948CE2 TYR 241 −0.094 3.276 33.286 1.00 0.15 1SG 1949 ATOM 1949 CZ TYR 2410.949 2.668 32.636 1.00 0.15 1SG 1950 ATOM 1950 OH TYR 241 2.052 3.43532.212 1.00 0.15 1SG 1951 ATOM 1951 C TYR 241 −1.683 0.588 36.290 1.000.15 1SG 1952 ATOM 1952 O TYR 241 −2.530 0.982 37.088 1.00 0.15 1SG 1953ATOM 1953 N PHE 242 −0.391 0.978 36.334 1.00 0.40 1SG 1954 ATOM 1954 CAPHE 242 0.087 1.915 37.306 1.00 0.40 1SG 1955 ATOM 1955 CB PHE 242 1.5941.748 37.559 1.00 0.40 1SG 1956 ATOM 1956 CG PHE 242 2.016 2.744 38.5771.00 0.40 1SG 1957 ATOM 1957 CD1 PHE 242 1.823 2.480 39.909 1.00 0.401SG 1958 ATOM 1958 CD2 PHE 242 2.613 3.927 38.204 1.00 0.40 1SG 1959ATOM 1959 CE1 PHE 242 2.216 3.390 40.858 1.00 0.40 1SG 1960 ATOM 1960CE2 PHE 242 3.006 4.840 39.150 1.00 0.40 1SG 1961 ATOM 1961 CZ PHE 2422.806 4.573 40.482 1.00 0.40 1SG 1962 ATOM 1962 C PHE 242 −0.138 3.27236.719 1.00 0.40 1SG 1963 ATOM 1963 O PHE 242 0.762 3.877 36.137 1.000.40 1SG 1964 ATOM 1964 N VAL 243 −1.367 3.787 36.891 1.00 0.58 1SG 1965ATOM 1965 CA VAL 243 −1.809 5.047 36.367 1.00 0.58 1SG 1966 ATOM 1966 CBVAL 243 −3.320 5.045 36.281 1.00 0.58 1SG 1967 ATOM 1967 CG1 VAL 243−3.858 4.641 37.655 1.00 0.58 1SG 1968 ATOM 1968 CG2 VAL 243 −3.8766.372 35.746 1.00 0.58 1SG 1969 ATOM 1969 C VAL 243 −1.273 6.115 37.2741.00 0.58 1SG 1970 ATOM 1970 O VAL 243 −0.493 5.815 38.173 1.00 0.58 1SG1971 ATOM 1971 N VAL 244 −1.618 7.399 37.029 1.00 0.42 1SG 1972 ATOM1972 CA VAL 244 −1.164 8.490 37.841 1.00 0.42 1SG 1973 ATOM 1973 CB VAL244 −1.595 9.851 37.384 1.00 0.42 1SG 1974 ATOM 1974 CG1 VAL 244 −1.04910.100 35.968 1.00 0.42 1SG 1975 ATOM 1975 CG2 VAL 244 −3.118 9.96437.541 1.00 0.42 1SG 1976 ATOM 1976 C VAL 244 −1.743 8.296 39.203 1.000.42 1SG 1977 ATOM 1977 O VAL 244 −1.120 8.645 40.205 1.00 0.42 1SG 1978ATOM 1978 N THR 245 −2.963 7.729 39.273 1.00 0.29 1SG 1979 ATOM 1979 CATHR 245 −3.586 7.490 40.543 1.00 0.29 1SG 1980 ATOM 1980 CB THR 245−4.860 6.695 40.403 1.00 0.29 1SG 1981 ATOM 1981 OG1 THR 245 −5.7957.389 39.588 1.00 0.29 1SG 1982 ATOM 1982 CG2 THR 245 −5.455 6.41441.795 1.00 0.29 1SG 1983 ATOM 1983 C THR 245 −2.633 6.639 41.310 1.000.29 1SG 1984 ATOM 1984 O THR 245 −2.296 6.918 42.460 1.00 0.29 1SG 1985ATOM 1985 N ARG 246 −2.149 5.574 40.656 1.00 0.43 1SG 1986 ATOM 1986 CAARG 246 −1.167 4.731 41.254 1.00 0.43 1SG 1987 ATOM 1987 CB ARG 246−0.912 3.431 40.479 1.00 0.43 1SG 1988 ATOM 1988 CG ARG 246 −1.482 2.24341.256 1.00 0.43 1SG 1989 ATOM 1989 CD ARG 246 −2.254 1.220 40.434 1.000.43 1SG 1990 ATOM 1990 NE ARG 246 −3.630 1.775 40.353 1.00 0.43 1SG1991 ATOM 1991 CZ ARG 246 −4.448 1.673 41.441 1.00 0.43 1SG 1992 ATOM1992 NH1 ARG 246 −4.017 1.019 42.560 1.00 0.43 1SG 1993 ATOM 1993 NH2ARG 246 −5.692 2.238 41.420 1.00 0.43 1SG 1994 ATOM 1994 C ARG 246 0.0945.506 41.421 1.00 0.43 1SG 1995 ATOM 1995 O ARG 246 0.866 5.252 42.3421.00 0.43 1SG 1996 ATOM 1996 N GLU 247 0.333 6.494 40.549 1.00 0.52 1SG1997 ATOM 1997 CA GLU 247 1.530 7.270 40.639 1.00 0.52 1SG 1998 ATOM1998 CB GLU 247 1.569 8.400 39.601 1.00 0.52 1SG 1999 ATOM 1999 CG GLU247 2.687 9.406 39.846 1.00 0.52 1SG 2000 ATOM 2000 CD GLU 247 4.0248.694 39.729 1.00 0.52 1SG 2001 ATOM 2001 OE1 GLU 247 4.241 7.705 40.4771.00 0.52 1SG 2002 ATOM 2002 OE2 GLU 247 4.859 9.145 38.901 1.00 0.521SG 2003 ATOM 2003 C GLU 247 1.569 7.870 42.001 1.00 0.52 1SG 2004 ATOM2004 O GLU 247 2.602 7.839 42.668 1.00 0.52 1SG 2005 ATOM 2005 N TYR 2480.427 8.403 42.461 1.00 0.52 1SG 2006 ATOM 2006 CA TYR 248 0.385 8.93843.786 1.00 0.52 1SG 2007 ATOM 2007 CB TYR 248 −0.944 9.622 44.144 1.000.52 1SG 2008 ATOM 2008 CG TYR 248 −0.875 11.024 43.656 1.00 0.52 1SG2009 ATOM 2009 CD1 TYR 248 −1.199 11.391 42.369 1.00 0.52 1SG 2010 ATOM2010 CD2 TYR 248 −0.463 11.991 44.534 1.00 0.52 1SG 2011 ATOM 2011 CE1TYR 248 −1.112 12.709 41.979 1.00 0.52 1SG 2012 ATOM 2012 CE2 TYR 248−0.373 13.305 44.153 1.00 0.52 1SG 2013 ATOM 2013 CZ TYR 248 −0.69613.668 42.873 1.00 0.52 1SG 2014 ATOM 2014 OH TYR 248 −0.602 15.02042.487 1.00 0.52 1SG 2015 ATOM 2015 C TYR 248 0.594 7.848 44.785 1.000.52 1SG 2016 ATOM 2016 O TYR 248 1.271 8.047 45.792 1.00 0.52 1SG 2017ATOM 2017 N VAL 249 0.016 6.660 44.537 1.00 0.38 1SG 2018 ATOM 2018 CAVAL 249 0.079 5.610 45.509 1.00 0.38 1SG 2019 ATOM 2019 CB VAL 249−0.754 4.404 45.147 1.00 0.38 1SG 2020 ATOM 2020 CG1 VAL 249 0.002 3.45744.201 1.00 0.38 1SG 2021 ATOM 2021 CG2 VAL 249 −1.193 3.727 46.447 1.000.38 1SG 2022 ATOM 2022 C VAL 249 1.501 5.176 45.670 1.00 0.38 1SG 2023ATOM 2023 O VAL 249 1.941 4.878 46.779 1.00 0.38 1SG 2024 ATOM 2024 NGLY 250 2.270 5.156 44.562 1.00 0.18 1SG 2025 ATOM 2025 CA GLY 250 3.6204.673 44.609 1.00 0.18 1SG 2026 ATOM 2026 C GLY 250 4.419 5.521 45.5441.00 0.18 1SG 2027 ATOM 2027 O GLY 250 4.193 6.723 45.676 1.00 0.18 1SG2028 ATOM 2028 N TYR 251 5.403 4.891 46.211 1.00 0.20 1SG 2029 ATOM 2029CA TYR 251 6.227 5.617 47.121 1.00 0.20 1SG 2030 ATOM 2030 CB TYR 2517.021 4.733 48.101 1.00 0.20 1SG 2031 ATOM 2031 CG TYR 251 7.868 3.77047.333 1.00 0.20 1SG 2032 ATOM 2032 CD1 TYR 251 9.062 4.155 46.760 1.000.20 1SG 2033 ATOM 2033 CD2 TYR 251 7.463 2.460 47.209 1.00 0.20 1SG2034 ATOM 2034 CE1 TYR 251 9.830 3.249 46.064 1.00 0.20 1SG 2035 ATOM2035 CE2 TYR 251 8.226 1.551 46.516 1.00 0.20 1SG 2036 ATOM 2036 CZ TYR251 9.409 1.945 45.940 1.00 0.20 1SG 2037 ATOM 2037 OH TYR 251 10.1901.008 45.230 1.00 0.20 1SG 2038 ATOM 2038 C TYR 251 7.204 6.398 46.3151.00 0.20 1SG 2039 ATOM 2039 O TYR 251 7.416 6.125 45.134 1.00 0.20 1SG2040 ATOM 2040 N VAL 252 7.810 7.422 46.937 1.00 0.48 1SG 2041 ATOM 2041CA VAL 252 8.792 8.178 46.232 1.00 0.48 1SG 2042 ATOM 2042 CB VAL 2528.731 9.663 46.420 1.00 0.48 1SG 2043 ATOM 2043 CG1 VAL 252 7.536 10.21945.644 1.00 0.48 1SG 2044 ATOM 2044 CG2 VAL 252 8.664 9.943 47.928 1.000.48 1SG 2045 ATOM 2045 C VAL 252 10.130 7.747 46.707 1.00 0.48 1SG 2046ATOM 2046 O VAL 252 10.310 7.358 47.859 1.00 0.48 1SG 2047 ATOM 2047 NLEU 253 11.095 7.775 45.776 1.00 0.72 1SG 2048 ATOM 2048 CA LEU 25312.455 7.422 46.060 1.00 0.72 1SG 2049 ATOM 2049 CB LEU 253 13.021 6.22545.268 1.00 0.72 1SG 2050 ATOM 2050 CG LEU 253 12.799 4.834 45.866 1.000.72 1SG 2051 ATOM 2051 CD2 LEU 253 13.381 4.768 47.288 1.00 0.72 1SG2052 ATOM 2052 CD1 LEU 253 13.416 3.755 44.965 1.00 0.72 1SG 2053 ATOM2053 C LEU 253 13.310 8.552 45.631 1.00 0.72 1SG 2054 ATOM 2054 O LEU253 12.906 9.407 44.847 1.00 0.72 1SG 2055 ATOM 2055 N GLU 254 14.5448.565 46.156 1.00 0.57 1SG 2056 ATOM 2056 CA GLU 254 15.482 9.570 45.7901.00 0.57 1SG 2057 ATOM 2057 CB GLU 254 16.819 9.453 46.543 1.00 0.571SG 2058 ATOM 2058 CG GLU 254 17.747 10.651 46.348 1.00 0.57 1SG 2059ATOM 2059 CD GLU 254 17.251 11.777 47.241 1.00 0.57 1SG 2060 ATOM 2060OE1 GLU 254 17.333 11.621 48.489 1.00 0.57 1SG 2061 ATOM 2061 OE2 GLU254 16.781 12.807 46.688 1.00 0.57 1SG 2062 ATOM 2062 C GLU 254 15.7599.377 44.336 1.00 0.57 1SG 2063 ATOM 2063 O GLU 254 15.736 8.254 43.8341.00 0.57 1SG 2064 ATOM 2064 N ASN 255 16.007 10.492 43.620 1.00 0.301SG 2065 ATOM 2065 CA ASN 255 16.291 10.430 42.219 1.00 0.30 1SG 2066ATOM 2066 CB ASN 255 16.552 11.817 41.598 1.00 0.30 1SG 2067 ATOM 2067CG ASN 255 17.698 12.521 42.309 1.00 0.30 1SG 2068 ATOM 2068 OD1 ASN 25517.786 12.505 43.536 1.00 0.30 1SG 2069 ATOM 2069 ND2 ASN 255 18.60513.156 41.519 1.00 0.30 1SG 2070 ATOM 2070 C ASN 255 17.537 9.644 42.0201.00 0.30 1SG 2071 ATOM 2071 O ASN 255 17.622 8.802 41.127 1.00 0.30 1SG2072 ATOM 2072 N GLU 256 18.535 9.893 42.880 1.00 0.32 1SG 2073 ATOM2073 CA GLU 256 19.807 9.259 42.740 1.00 0.32 1SG 2074 ATOM 2074 CB GLU256 20.817 9.710 43.807 1.00 0.32 1SG 2075 ATOM 2075 CG GLU 256 22.2359.205 43.544 1.00 0.32 1SG 2076 ATOM 2076 CD GLU 256 22.770 9.959 42.3351.00 0.32 1SG 2077 ATOM 2077 OE1 GLU 256 22.025 10.824 41.802 1.00 0.321SG 2078 ATOM 2078 OE2 GLU 256 23.929 9.680 41.926 1.00 0.32 1SG 2079ATOM 2079 C GLU 256 19.605 7.792 42.895 1.00 0.32 1SG 2080 ATOM 2080 OGLU 256 20.233 6.988 42.207 1.00 0.32 1SG 2081 ATOM 2081 N ASN 25718.692 7.411 43.801 1.00 0.40 1SG 2082 ATOM 2082 CA ASN 257 18.471 6.02644.082 1.00 0.40 1SG 2083 ATOM 2083 CB ASN 257 17.303 5.842 45.068 1.000.40 1SG 2084 ATOM 2084 CG ASN 257 17.420 4.465 45.677 1.00 0.40 1SG2085 ATOM 2085 OD1 ASN 257 16.438 3.774 45.939 1.00 0.40 1SG 2086 ATOM2086 ND2 ASN 257 18.690 4.061 45.928 1.00 0.40 1SG 2087 ATOM 2087 C ASN257 18.089 5.346 42.807 1.00 0.40 1SG 2088 ATOM 2088 O ASN 257 18.6674.324 42.438 1.00 0.40 1SG 2089 ATOM 2089 N ILE 258 17.104 5.911 42.0871.00 0.45 1SG 2090 ATOM 2090 CA ILE 258 16.661 5.296 40.872 1.00 0.451SG 2091 ATOM 2091 CB ILE 258 15.361 5.859 40.361 1.00 0.45 1SG 2092ATOM 2092 CG2 ILE 258 14.310 5.630 41.460 1.00 0.45 1SG 2093 ATOM 2093CG1 ILE 258 15.482 7.330 39.937 1.00 0.45 1SG 2094 ATOM 2094 CD1 ILE 25816.077 7.498 38.542 1.00 0.45 1SG 2095 ATOM 2095 C ILE 258 17.738 5.44939.848 1.00 0.45 1SG 2096 ATOM 2096 O ILE 258 17.936 4.578 39.002 1.000.45 1SG 2097 ATOM 2097 N GLN 259 18.482 6.567 39.929 1.00 0.67 1SG 2098ATOM 2098 CA GLN 259 19.499 6.889 38.973 1.00 0.67 1SG 2099 ATOM 2099 CBGLN 259 20.229 8.203 39.311 1.00 0.67 1SG 2100 ATOM 2100 CG GLN 25921.328 8.586 38.315 1.00 0.67 1SG 2101 ATOM 2101 CD GLN 259 22.607 7.85538.701 1.00 0.67 1SG 2102 ATOM 2102 OE1 GLN 259 23.529 7.728 37.898 1.000.67 1SG 2103 ATOM 2103 NE2 GLN 259 22.672 7.369 39.970 1.00 0.67 1SG2104 ATOM 2104 C GLN 259 20.508 5.793 38.942 1.00 0.67 1SG 2105 ATOM2105 O GLN 259 20.971 5.407 37.870 1.00 0.67 1SG 2106 ATOM 2106 N LYS260 20.874 5.228 40.105 1.00 0.99 1SG 2107 ATOM 2107 CA LYS 260 21.8804.215 40.006 1.00 0.99 1SG 2108 ATOM 2108 CB LYS 260 22.636 3.893 41.3021.00 0.99 1SG 2109 ATOM 2109 CG LYS 260 21.860 3.165 42.387 1.00 0.991SG 2110 ATOM 2110 CD LYS 260 22.825 2.562 43.402 1.00 0.99 1SG 2111ATOM 2111 CE LYS 260 23.628 1.393 42.832 1.00 0.99 1SG 2112 ATOM 2112 NZLYS 260 22.761 0.201 42.699 1.00 0.99 1SG 2113 ATOM 2113 C LYS 26021.268 2.987 39.424 1.00 0.99 1SG 2114 ATOM 2114 O LYS 260 20.320 3.07638.646 1.00 0.99 1SG 2115 ATOM 2115 N LEU 261 21.836 1.804 39.731 1.000.94 1SG 2116 ATOM 2116 CA LEU 261 21.323 0.613 39.121 1.00 0.94 1SG2117 ATOM 2117 CB LEU 261 22.257 −0.603 39.245 1.00 0.94 1SG 2118 ATOM2118 CG LEU 261 23.615 −0.413 38.553 1.00 0.94 1SG 2119 ATOM 2119 CD2LEU 261 24.399 0.738 39.198 1.00 0.94 1SG 2120 ATOM 2120 CD1 LEU 26123.458 −0.263 37.032 1.00 0.94 1SG 2121 ATOM 2121 C LEU 261 20.059 0.23239.806 1.00 0.94 1SG 2122 ATOM 2122 O LEU 261 20.019 −0.777 40.510 1.000.94 1SG 2123 ATOM 2123 N MET 262 19.000 1.033 39.578 1.00 0.49 1SG 2124ATOM 2124 CA MET 262 17.680 0.813 40.089 1.00 0.49 1SG 2125 ATOM 2125 CBMET 262 16.916 −0.293 39.340 1.00 0.49 1SG 2126 ATOM 2126 CG MET 26216.629 0.001 37.868 1.00 0.49 1SG 2127 ATOM 2127 SD MET 262 15.727−1.334 37.022 1.00 0.49 1SG 2128 ATOM 2128 CE MET 262 15.701 −0.52835.396 1.00 0.49 1SG 2129 ATOM 2129 C MET 262 17.764 0.372 41.510 1.000.49 1SG 2130 ATOM 2130 O MET 262 17.274 −0.707 41.835 1.00 0.49 1SG2131 ATOM 2131 N GLU 263 18.389 1.165 42.403 −1.00 0.27 1SG 2132 ATOM2132 CA GLU 263 18.418 0.669 43.746 1.00 0.27 1SG 2133 ATOM 2133 CB GLU263 19.205 1.491 44.777 1.00 0.27 1SG 2134 ATOM 2134 CG GLU 263 20.6881.148 44.836 1.00 0.27 1SG 2135 ATOM 2135 CD GLU 263 21.318 1.975 45.9481.00 0.27 1SG 2136 ATOM 2136 OE1 GLU 263 21.214 3.228 45.891 1.00 0.271SG 2137 ATOM 2137 OE2 GLU 263 21.908 1.361 46.877 1.00 0.27 1SG 2138ATOM 2138 C GLU 26.3 17.017 0.590 44.230 1.00 0.27 1SG 2139 ATOM 2139 OGLU 263 16.144 1.309 43.746 1.00 0.27 1SG 2140 ATOM 2140 N TRP 26416.785 −0.314 45.201 1.00 0.25 1SG 2141 ATOM 2141 CA TRP 264 15.470−0.550 45.717 1.00 0.25 1SG 2142 ATOM 2142 CB TRP 264 14.950 0.55046.660 1.00 0.25 1SG 2143 ATOM 2143 CG TRP 264 15.592 0.509 48.029 1.000.25 1SG 2144 ATOM 2144 CD2 TRP 264 16.800 1.195 48.396 1.00 0.25 1SG2145 ATOM 2145 CD1 TRP 264 15.180 −0.166 49.140 1.00 0.25 1SG 2146 ATOM2146 NE1 TRP 264 16.059 0.048 50.174 1.00 0.25 1SG 2147 ATOM 2147 CE2TRP 264 17.061 0.885 49.732 1.00 0.25 1SG 2148 ATOM 2148 CE3 TRP 26417.626 2.014 47.682 1.00 0.25 1SG 2149 ATOM 2149 CZ2 TRP 264 18.1541.390 50.377 1.00 0.25 1SG 2150 ATOM 2150 CZ3 TRP 264 18.727 2.52048.339 1.00 0.25 1SG 2151 ATOM 2151 CH2 TRP 264 18.988 2.215 49.658 1.000.25 1SG 2152 ATOM 2152 C TRP 264 14.528 −0.737 44.569 1.00 0.25 1SG2153 ATOM 2153 O TRP 264 13.553 −0.011 44.399 1.00 0.25 1SG 2154 ATOM2154 N ALA 265 14.818 −1.775 43.775 1.00 0.35 1SG 2155 ATOM 2155 CA ALA265 14.170 −2.213 42.573 1.00 0.35 1SG 2156 ATOM 2156 CB ALA 265 14.966−3.299 41.830 1.00 0.35 1SG 2157 ATOM 2157 C ALA 265 12.826 −2.78842.889 1.00 0.35 1SG 2158 ATOM 2158 O ALA 265 12.186 −3.356 42.006 1.000.35 1SG 2159 ATOM 2159 N GLN 266 12.398 −2.720 44.167 1.00 0.50 1SG2160 ATOM 2160 CA GLN 266 11.230 −3.422 44.627 1.00 0.50 1SG 2161 ATOM2161 CB GLN 266 10.734 −2.957 46.009 1.00 0.50 1SG 2162 ATOM 2162 CG GLN266 11.710 −3.212 47.157 1.00 0.50 1SG 2163 ATOM 2163 CD GLN 266 12.785−2.143 47.091 1.00 0.50 1SG 2164 ATOM 2164 OE1 GLN 266 12.507 −0.95146.966 1.00 0.50 1SG 2165 ATOM 2165 NE2 GLN 266 14.066 −2.583 47.1711.00 0.50 1SG 2166 ATOM 2166 C GLN 266 10.054 −3.254 43.714 1.00 0.501SG 2167 ATOM 2167 O GLN 266 9.481 −4.256 43.288 1.00 0.50 1SG 2168 ATOM2168 N ASP 267 9.651 −2.023 43.351 1.00 0.42 1SG 2169 ATOM 2169 CA ASP267 8.468 −1.986 42.537 1.00 0.42 1SG 2170 ATOM 2170 CB ASP 267 7.169−2.092 43.358 1.00 0.42 1SG 2171 ATOM 2171 CG ASP 267 6.034 −2.52142.433 1.00 0.42 1SG 2172 ATOM 2172 OD1 ASP 267 6.330 −3.082 41.344 1.000.42 1SG 2173 ATOM 2173 OD2 ASP 267 4.855 −2.295 42.811 1.00 0.42 1SG2174 ATOM 2174 C ASP 267 8.441 −0.688 41.791 1.00 0.42 1SG 2175 ATOM2175 O ASP 267 9.467 −0.223 41.300 1.00 0.42 1SG 2176 ATOM 2176 N THR268 7.235 −0.096 41.645 1.00 0.26 1SG 2177 ATOM 2177 CA THR 268 7.0811.142 40.942 1.00 0.26 1SG 2178 ATOM 2178 CB THR 268 5.651 1.483 40.6381.00 0.26 1SG 2179 ATOM 2179 OG1 THR 268 5.062 0.459 39.849 1.00 0.261SG 2180 ATOM 2180 CG2 THR 268 5.616 2.815 39.870 1.00 0.26 1SG 2181ATOM 2181 C THR 268 7.643 2.227 41.799 1.00 0.26 1SG 2182 ATOM 2182 OTHR 268 7.713 2.101 43.021 1.00 0.26 1SG 2183 ATOM 2183 N TYR 269 8.0833.325 41.156 1.00 0.20 1SG 2184 ATOM 2184 CA TYR 269 8.705 4.404 41.8561.00 0.20 1SG 2185 ATOM 2185 CB TYR 269 10.238 4.287 41.796 1.00 0.201SG 2186 ATOM 2186 CG TYR 269 10.879 5.621 41.871 1.00 0.20 1SG 2187ATOM 2187 CD1 TYR 269 11.060 6.315 43.043 1.00 0.20 1SG 2188 ATOM 2188CD2 TYR 269 11.300 6.184 40.697 1.00 0.20 1SG 2189 ATOM 2189 CE1 TYR 26911.667 7.550 43.020 1.00 0.20 1SG 2190 ATOM 2190 CE2 TYR 269 11.9047.411 40.675 1.00 0.20 1SG 2191 ATOM 2191 CZ TYR 269 12.093 8.098 41.8411.00 0.20 1SG 2192 ATOM 2192 OH TYR 269 12.717 9.361 41.823 1.00 0.201SG 2193 ATOM 2193 C TYR 269 8.228 5.699 41.284 1.00 0.20 1SG 2194 ATOM2194 O TYR 269 7.906 5.791 40.101 1.00 0.20 1SG 2195 ATOM 2195 N SER 2708.123 6.734 42.143 1.00 0.36 1SG 2196 ATOM 2196 CA SER 270 7.684 8.01441.676 1.00 0.36 1SG 2197 ATOM 2197 CB SER 270 6.346 8.460 42.290 1.000.36 1SG 2198 ATOM 2198 OG SER 270 6.459 8.551 43.701 1.00 0.36 1SG 2199ATOM 2199 C SER 270 8.725 9.015 42.066 1.00 0.36 1SG 2200 ATOM 2200 OSER 270 9.122 9.096 43.228 1.00 0.36 1SG 2201 ATOM 2201 N PRO 271 9.2159.747 41.102 1.00 0.61 1SG 2202 ATOM 2202 CA PRO 271 10.203 10.75241.397 1.00 0.61 1SG 2203 ATOM 2203 CD PRO 271 9.383 9.190 39.770 1.000.61 1SG 2204 ATOM 2204 CB PRO 271 10.911 11.053 40.079 1.00 0.61 1SG2205 ATOM 2205 CG PRO 271 10.701 9.781 39.241 1.00 0.61 1SG 2206 ATOM2206 C PRO 271 9.594 11.991 41.997 1.00 0.61 1SG 2207 ATOM 2207 O PRO271 8.908 12.708 41.273 1.00 0.61 1SG 2208 ATOM 2208 N ASP 272 9.82012.231 43.306 1.00 0.68 1SG 2209 ATOM 2209 CA ASP 272 9.438 13.35744.125 1.00 0.68 1SG 2210 ATOM 2210 CB ASP 272 8.961 12.967 45.533 1.000.68 1SG 2211 ATOM 2211 CG ASP 272 8.156 14.138 46.093 1.00 0.68 1SG2212 ATOM 2212 OD1 ASP 272 7.935 15.127 45.341 1.00 0.68 1SG 2213 ATOM2213 OD2 ASP 272 7.747 14.054 47.282 1.00 0.68 1SG 2214 ATOM 2214 C ASP272 10.552 14.346 44.280 1.00 0.68 1SG 2215 ATOM 2215 O ASP 272 10.45115.256 45.097 1.00 0.68 1SG 2216 ATOM 2216 N GLU 273 11.674 14.15243.569 1.00 0.72 1SG 2217 ATOM 2217 CA GLU 273 12.932 14.848 43.702 1.000.72 1SG 2218 ATOM 2218 CB GLU 273 14.025 14.334 42.783 1.00 0.72 1SG2219 ATOM 2219 CG GLU 273 14.331 12.898 43.133 1.00 0.72 1SG 2220 ATOM2220 CD GLU 273 13.323 12.063 42.374 1.00 0.72 1SG 2221 ATOM 2221 OE1GLU 273 13.500 11.882 41.139 1.00 0.72 1SG 2222 ATOM 2222 OE2 GLU 27312.348 11.608 43.025 1.00 0.72 1SG 2223 ATOM 2223 C GLU 273 12.81816.317 43.461 1.00 0.72 1SG 2224 ATOM 2224 O GLU 273 13.826 17.00343.305 1.00 0.72 1SG 2225 ATOM 2225 N PHE 274 11.579 16.776 43.303 1.000.66 1SG 2226 ATOM 2226 CA PHE 274 11.067 18.093 43.120 1.00 0.66 1SG2227 ATOM 2227 CB PHE 274 9.607 18.029 42.656 1.00 0.66 1SG 2228 ATOM2228 CG PHE 274 9.257 19.324 42.024 1.00 0.66 1SG 2229 ATOM 2229 CD1 PHE274 10.121 19.916 41.134 1.00 0.66 1SG 2230 ATOM 2230 CD2 PHE 274 8.03919.906 42.256 1.00 0.66 1SG 2231 ATOM 2231 CE1 PHE 274 9.801 21.10340.522 1.00 0.66 1SG 2232 ATOM 2232 CE2 PHE 274 7.717 21.089 41.642 1.000.66 1SG 2233 ATOM 2233 CZ PHE 274 8.595 21.696 40.778 1.00 0.66 1SG2234 ATOM 2234 C PHE 274 11.209 18.811 44.441 1.00 0.66 1SG 2235 ATOM2235 O PHE 274 10.435 19.712 44.749 1.00 0.66 1SG 2236 ATOM 2236 N LEU275 12.134 18.337 45.309 1.00 0.55 1SG 2237 ATOM 2237 CA LEU 275 12.30018.742 46.685 1.00 0.55 1SG 2238 ATOM 2238 CB LEU 275 13.623 18.28947.333 1.00 0.55 1SG 2239 ATOM 2239 CG LEU 275 13.851 16.770 47.402 1.000.55 1SG 2240 ATOM 2240 CD2 LEU 275 14.223 16.189 46.035 1.00 0.55 1SG2241 ATOM 2241 CD1 LEU 275 12.690 16.051 48.107 1.00 0.55 1SG 2242 ATOM2242 C LEU 275 12.295 20.228 46.879 1.00 0.55 1SG 2243 ATOM 2243 O LEU275 11.566 20.714 47.743 1.00 0.55 1SG 2244 ATOM 2244 N TRP 276 13.06721.021 46.109 1.00 0.38 1SG 2245 ATOM 2245 CA TRP 276 13.015 22.44446.336 1.00 0.38 1SG 2246 ATOM 2246 CB TRP 276 14.011 23.242 45.463 1.000.38 1SG 2247 ATOM 2247 CG TRP 276 14.053 24.738 45.671 1.00 0.38 1SG2248 ATOM 2248 CD2 TRP 276 14.471 25.624 44.561 1.00 0.38 1SG 2249 ATOM2249 CD1 TRP 276 13.736 25.427 46.815 1.00 0.38 1SG 2250 ATOM 2250 NE1TRP 276 13.907 26.720 46.576 1.00 0.38 1SG 2251 ATOM 2251 CE2 TRP 27614.318 26.703 45.297 1.00 0.38 1SG 2252 ATOM 2252 CE3 TRP 276 14.70727.042 44.067 1.00 0.38 1SG 2253 ATOM 2253 CZ2 TRP 276 14.652 27.45744.347 1.00 0.38 1SG 2254 ATOM 2254 CZ3 TRP 276 15.161 27.406 42.7521.00 0.38 1SG 2255 ATOM 2255 CH2 TRP 276 14.924 26.377 43.387 1.00 0.381SG 2256 ATOM 2256 C TRP 276 11.615 22.874 46.011 1.00 0.38 1SG 2257ATOM 2257 O TRP 276 10.795 22.069 45.573 1.00 0.38 1SG 2258 ATOM 2258 NALA 277 11.282 24.158 46.242 1.00 0.23 1SG 2259 ATOM 2259 CA ALA 2779.945 24.589 45.961 1.00 0.23 1SG 2260 ATOM 2260 CB ALA 277 9.717 26.09146.201 1.00 0.23 1SG 2261 ATOM 2261 C ALA 277 9.704 24.315 44.517 1.000.23 1SG 2262 ATOM 2262 O ALA 277 10.659 24.260 43.741 1.00 0.23 1SG2263 ATOM 2263 N THR 278 8.425 24.057 44.159 1.00 0.46 1SG 2264 ATOM2264 CA THR 278 8.074 23.773 42.800 1.00 0.46 1SG 2265 ATOM 2265 CB THR278 6.597 23.756 42.549 1.00 0.46 1SG 2266 ATOM 2266 OG1 THR 278 6.00122.692 43.271 1.00 0.46 1SG 2267 ATOM 2267 CG2 THR 278 6.327 23.61441.042 1.00 0.46 1SG 2268 ATOM 2268 C THR 278 8.659 24.867 42.005 1.000.46 1SG 2269 ATOM 2269 O THR 278 8.231 26.018 42.047 1.00 0.46 1SG 2270ATOM 2270 N ILE 279 9.698 24.493 41.263 1.00 0.71 1SG 2271 ATOM 2271 CAILE 279 10.490 25.450 40.588 1.00 0.71 1SG 2272 ATOM 2272 CB ILE 27911.700 25.655 41.459 1.00 0.71 1SG 2273 ATOM 2273 CG2 ILE 279 12.46624.329 41.503 1.00 0.71 1SG 2274 ATOM 2274 CD1 ILE 279 12.543 26.85241.074 1.00 0.71 1SG 2275 ATOM 2275 CD1 ILE 279 13.273 26.616 39.7861.00 0.71 1SG 2276 ATOM 2276 C ILE 279 10.774 24.798 39.281 1.00 0.711SG 2277 ATOM 2277 O ILE 279 10.537 23.603 39.158 1.00 0.71 1SG 2278ATOM 2278 N GLN 280 11.162 25.555 38.237 1.00 0.49 1SG 2279 ATOM 2279 CAGLN 280 11.444 24.911 36.985 1.00 0.49 1SG 2280 ATOM 2280 CB GLN 28011.457 25.861 35.776 1.00 0.49 1SG 2281 ATOM 2281 CG GLN 280 10.06226.392 35.438 1.00 0.49 1SG 2282 ATOM 2282 CD GLN 280 10.101 26.99834.043 1.00 0.49 1SG 2283 ATOM 2283 OE1 GLN 280 10.733 26.454 33.1391.00 0.49 1SG 2284 ATOM 2284 NE2 GLN 280 9.405 28.152 33.859 1.00 0.491SG 2285 ATOM 2285 C GLN 280 12.752 24.180 37.041 1.00 0.49 1SG 2286ATOM 2286 O GLN 280 12.895 23.112 36.453 1.00 0.49 1SG 2287 ATOM 2287 NARG 281 13.750 24.734 37.754 1.00 0.36 1SG 2288 ATOM 2288 CA ARG 28115.068 24.165 37.769 1.00 0.36 1SG 2289 ATOM 2289 CB ARG 281 16.08624.971 38.594 1.00 0.36 1SG 2290 ATOM 2290 CG ARG 281 15.755 25.05440.085 1.00 0.36 1SG 2291 ATOM 2291 CD ARG 281 16.842 25.748 40.908 1.000.36 1SG 2292 ATOM 2292 NE ARG 281 18.055 24.884 40.855 1.00 0.36 1SG2293 ATOM 2293 CZ ARG 281 19.281 25.406 41.151 1.00 0.36 1SG 2294 ATOM2294 NH1 ARG 281 19.398 26.721 41.497 1.00 0.36 1SG 2295 ATOM 2295 NH2ARG 281 20.392 24.613 41.100 1.00 0.36 1SG 2296 ATOM 2296 C ARG 28115.056 22.787 38.346 1.00 0.36 1SG 2297 ATOM 2297 O ARG 281 15.66521.880 37.782 1.00 0.36 1SG 2298 ATOM 2298 N ILE 282 14.353 22.57739.473 1.00 0.39 1SG 2299 ATOM 2299 CA ILE 282 14.382 21.280 40.097 1.000.39 1SG 2300 ATOM 2300 CB ILE 282 13.364 21.112 41.182 1.00 0.39 1SG2301 ATOM 2301 CG2 ILE 282 13.147 19.610 41.370 1.00 0.39 1SG 2302 ATOM2302 CG1 ILE 282 13.698 21.839 42.479 1.00 0.39 1SG 2303 ATOM 2303 CD1ILE 282 12.511 21.747 43.435 1.00 0.39 1SG 2304 ATOM 2304 C ILE 28213.993 20.190 39.153 1.00 0.39 1SG 2305 ATOM 2305 O ILE 282 14.83819.361 38.836 1.00 0.39 1SG 2306 ATOM 2306 N PRO 283 12.780 20.15138.662 1.00 0.35 1SG 2307 ATOM 2307 CA PRO 283 12.326 19.056 37.861 1.000.35 1SG 2308 ATOM 2308 CD PRO 283 11.977 21.328 38.433 1.00 0.35 1SG2309 ATOM 2309 CB PRO 283 10.904 19.413 37.438 1.00 0.35 1SG 2310 ATOM2310 CG PRO 283 10.957 20.945 37.351 1.00 0.35 1SG 2311 ATOM 2311 C PRO283 13.221 18.925 36.681 1.00 0.35 1SG 2312 ATOM 2312 O PRO 283 13.33517.822 36.155 1.00 0.35 1SG 2313 ATOM 2313 N GLU 284 13.842 20.03036.228 1.00 0.36 1SG 2314 ATOM 2314 CA GLU 284 14.727 19.900 35.112 1.000.36 1SG 2315 ATOM 2315 CB GLU 284 15.290 21.232 34.582 1.00 0.36 1SG2316 ATOM 2316 CG GLU 284 14.461 21.875 33.463 1.00 0.36 1SG 2317 ATOM2317 CD GLU 284 13.033 22.093 33.921 1.00 0.36 1SG 2318 ATOM 2318 OE1GLU 284 12.383 21.094 34.328 1.00 0.36 1SG 2319 ATOM 2319 OE2 GLU 28412.570 23.263 33.874 1.00 0.36 1SG 2320 ATOM 2320 C GLU 284 15.88019.030 35.488 1.00 0.36 1SG 2321 ATOM 2321 O GLU 284 16.251 18.13834.727 1.00 0.36 1SG 2322 ATOM 2322 N VAL 285 16.487 19.255 36.670 1.000.31 1SG 2323 ATOM 2323 CA VAL 285 17.622 18.447 37.000 1.00 0.31 1SG2324 ATOM 2324 CB VAL 285 18.465 19.004 38.125 1.00 0.31 1SG 2325 ATOM2325 CG1 VAL 285 19.364 20.088 37.504 1.00 0.31 1SG 2326 ATOM 2326 CG2VAL 285 17.569 19.658 39.194 1.00 0.31 1SG 2327 ATOM 2327 C VAL 28517.253 16.993 37.148 1.00 0.31 1SG 2328 ATOM 2328 O VAL 285 17.89516.173 36.492 1.00 0.31 1SG 2329 ATOM 2329 N PRO 286 16.275 16.57337.913 1.00 0.23 1SG 2330 ATOM 2330 CA PRO 286 15.967 15.178 37.826 1.000.23 1SG 2331 ATOM 2331 CD PRO 286 16.224 16.978 39.312 1.00 0.23 1SG2332 ATOM 2332 CB PRO 286 15.180 14.813 39.082 1.00 0.23 1SG 2333 ATOM2333 CG PRO 286 15.765 15.762 40.131 1.00 0.23 1SG 2334 ATOM 2334 C PRO286 15.301 14.784 36.556 1.00 0.23 1SG 2335 ATOM 2335 O PRO 286 15.15813.592 36.327 1.00 0.23 1SG 2336 ATOM 2336 N GLY 287 14.806 15.71035.730 1.00 0.23 1SG 2337 ATOM 2337 CA GLY 287 14.257 15.214 34.503 1.000.23 1SG 2338 ATOM 2338 C GLY 287 15.415 14.710 33.711 1.00 0.23 1SG2339 ATOM 2339 O GLY 287 15.377 13.652 33.085 1.00 0.23 1SG 2340 ATOM2340 N SER 288 16.494 15.504 33.758 1.00 0.47 1SG 2341 ATOM 2341 CA SER288 17.710 15.296 33.041 1.00 0.47 1SG 2342 ATOM 2342 CB SER 288 18.67916.465 33.262 1.00 0.47 1SG 2343 ATOM 2343 OG SER 288 19.951 16.14632.728 1.00 0.47 1SG 2344 ATOM 2344 C SER 288 18.404 14.058 33.506 1.000.47 1SG 2345 ATOM 2345 O SER 288 18.964 13.331 32.687 1.00 0.47 1SG2346 ATOM 2346 N PHE 289 18.408 13.765 34.824 1.00 0.65 1SG 2347 ATOM2347 CA PHE 289 19.240 12.649 35.165 1.00 0.65 1SG 2348 ATOM 2348 CB PHE289 19.699 12.536 36.648 1.00 0.65 1SG 2349 ATOM 2349 CG PHE 289 18.63311.930 37.452 1.00 0.65 1SG 2350 ATOM 2350 CD1 PHE 289 17.603 12.68437.954 1.00 0.65 1SG 2351 ATOM 2351 CD2 PHE 289 18.656 10.573 37.6591.00 0.65 1SG 2352 ATOM 2352 CE1 PHE 289 16.603 12.079 38.671 1.00 0.651SG 2353 ATOM 2353 CE2 PHE 289 17.661 9.968 38.377 1.00 0.65 1SG 2354ATOM 2354 CZ PHE 289 16.632 10.720 38.881 1.00 0.65 1SG 2355 ATOM 2355 CPHE 289 18.687 11.366 34.576 1.00 0.65 1SG 2356 ATOM 2356 O PHE 28919.505 10.550 34.156 1.00 0.65 1SG 2357 ATOM 2357 N PRO 290 17.39811.073 34.480 1.00 0.46 1SG 2358 ATOM 2358 CA PRO 290 17.036 9.88733.766 1.00 0.46 1SG 2359 ATOM 2359 CD PRO 290 16.448 11.271 35.548 1.000.46 1SG 2360 ATOM 2360 CB PRO 290 15.679 9.406 34.282 1.00 0.46 1SG2361 ATOM 2361 CG PRO 290 15.158 10.573 35.116 1.00 0.46 1SG 2362 ATOM2362 C PRO 290 17.032 10.139 32.296 1.00 0.46 1SG 2363 ATOM 2363 O PRO290 16.719 9.207 31.562 1.00 0.46 1SG 2364 ATOM 2364 N SER 291 17.38511.365 31.855 1.00 0.24 1SG 2365 ATOM 2365 CA SER 291 17.392 11.76630.471 1.00 0.24 1SG 2366 ATOM 2366 CB SER 291 18.290 10.920 29.540 1.000.24 1SG 2367 ATOM 2367 OG SER 291 17.700 9.666 29.234 1.00 0.24 1SG2368 ATOM 2368 C SER 291 16.001 11.796 29.923 1.00 0.24 1SG 2369 ATOM2369 O SER 291 15.732 11.300 28.830 1.00 0.24 1SG 2370 ATOM 2370 N SER292 15.075 12.393 30.695 1.00 0.17 1SG 2371 ATOM 2371 CA SER 292 13.72312.599 30.263 1.00 0.17 1SG 2372 ATOM 2372 CB SER 292 12.741 12.77931.432 1.00 0.17 1SG 2373 ATOM 2373 OG SER 292 12.682 11.591 32.207 1.000.17 1SG 2374 ATOM 2374 C SER 292 13.742 13.880 29.493 1.00 0.17 1SG2375 ATOM 2375 O SER 292 14.791 14.511 29.378 1.00 0.17 1SG 2376 ATOM2376 N ASN 293 12.581 14.291 28.938 1.00 0.24 1SG 2377 ATOM 2377 CA ASN293 12.516 15.500 28.165 1.00 0.24 1SG 2378 ATOM 2378 CB ASN 293 11.13515.726 27.515 1.00 0.24 1SG 2379 ATOM 2379 CG ASN 293 10.066 15.73928.598 1.00 0.24 1SG 2380 ATOM 2380 OD1 ASN 293 10.315 15.350 29.7381.00 0.24 1SG 2381 ATOM 2381 ND2 ASN 293 8.836 16.186 28.232 1.00 0.241SG 2382 ATOM 2382 C ASN 293 12.882 16.664 29.036 1.00 0.24 1SG 2383ATOM 2383 O ASN 293 12.049 17.248 29.727 1.00 0.24 1SG 2384 ATOM 2384 NLYS 294 14.180 17.023 29.020 1.00 0.29 1SG 2385 ATOM 2385 CA LYS 29414.693 18.106 29.804 1.00 0.29 1SG 2386 ATOM 2386 CB LYS 294 16.21718.244 29.638 1.00 0.29 1SG 2387 ATOM 2387 CG LYS 294 16.862 19.37830.439 1.00 0.29 1SG 2388 ATOM 2388 CD LYS 294 17.019 19.107 31.935 1.000.29 1SG 2389 ATOM 2389 CE LYS 294 17.672 20.277 32.673 1.00 0.29 1SG2390 ATOM 2390 NZ LYS 294 18.225 19.824 33.966 1.00 0.29 1SG 2391 ATOM2391 C LYS 294 14.101 19.379 29.309 1.00 0.29 1SG 2392 ATOM 2392 O LYS294 13.524 20.155 30.069 1.00 0.29 1SG 2393 ATOM 2393 N TYR 295 14.22619.602 27.991 1.00 0.27 1SG 2394 ATOM 2394 CA TYR 295 13.797 20.81527.368 1.00 0.27 1SG 2395 ATOM 2395 CB TYR 295 14.242 20.894 25.897 1.000.27 1SG 2396 ATOM 2396 CG TYR 295 13.847 22.224 25.357 1.00 0.27 1SG2397 ATOM 2397 CD1 TYR 295 12.566 22.457 24.916 1.00 0.27 1SG 2398 ATOM2398 CD2 TYR 295 14.772 23.241 25.287 1.00 0.27 1SG 2399 ATOM 2399 CE1TYR 295 12.211 23.688 24.418 1.00 0.27 1SG 2400 ATOM 2400 CE2 TYR 29514.424 24.474 24.790 1.00 0.27 1SG 2401 ATOM 2401 CZ TYR 295 13.14124.698 24.354 1.00 0.27 1SG 2402 ATOM 2402 OH TYR 295 12.781 25.96323.843 1.00 0.27 1SG 2403 ATOM 2403 C TYR 295 12.307 20.892 27.404 1.000.27 1SG 2404 ATOM 2404 O TYR 295 11.740 21.959 27.629 1.00 0.27 1SG2405 ATOM 2405 N ASP 296 11.627 19.750 27.192 1.00 0.36 1SG 2406 ATOM2406 CA ASP 296 10.200 19.809 27.100 1.00 0.36 1SG 2407 ATOM 2407 CB ASP296 9.527 18.494 26.677 1.00 0.36 1SG 2408 ATOM 2408 CG ASP 296 9.55518.456 25.161 1.00 0.36 1SG 2409 ATOM 2409 OD1 ASP 296 9.222 19.51124.556 1.00 0.36 1SG 2410 ATOM 2410 OD2 ASP 296 9.906 17.391 24.588 1.000.36 1SG 2411 ATOM 2411 C ASP 296 9.590 20.255 28.379 1.00 0.36 1SG 2412ATOM 2412 O ASP 296 9.813 19.679 29.442 1.00 0.36 1SG 2413 ATOM 2413 NLEU 297 8.800 21.339 28.276 1.00 0.55 1SG 2414 ATOM 2414 CA LEU 2978.050 21.848 29.379 1.00 0.55 1SG 2415 ATOM 2415 CB LEU 297 8.656 23.08830.065 1.00 0.55 1SG 2416 ATOM 2416 CG LEU 297 9.846 22.793 31.001 1.000.55 1SG 2417 ATOM 2417 CD2 LEU 297 11.016 22.130 30.267 1.00 0.55 1SG2418 ATOM 2418 CD1 LEU 297 9.393 21.987 32.228 1.00 0.55 1SG 2419 ATOM2419 C LEU 297 6.719 22.243 28.844 1.00 0.55 1SG 2420 ATOM 2420 O LEU297 6.623 22.874 27.792 1.00 0.55 1SG 2421 ATOM 2421 N SER 298 5.64821.850 29.556 1.00 0.81 1SG 2422 ATOM 2422 CA SER 298 4.329 22.22229.150 1.00 0.81 1SG 2423 ATOM 2423 CB SER 298 3.492 21.054 28.601 1.000.81 1SG 2424 ATOM 2424 OG SER 298 3.271 20.089 29.618 1.00 0.81 1SG2425 ATOM 2425 C SER 298 3.645 22.745 30.367 1.00 0.81 1SG 2426 ATOM2426 O SER 298 3.921 22.316 31.485 1.00 0.81 1SG 2427 ATOM 2427 N ASP299 2.720 23.697 30.170 1.00 1.10 1SG 2428 ATOM 2428 CA ASP 299 2.05624.341 31.263 1.00 1.10 1SG 2429 ATOM 2429 CB ASP 299 0.897 25.25230.824 1.00 1.10 1SG 2430 ATOM 2430 CG ASP 299 1.431 26.397 29.979 1.001.10 1SG 2431 ATOM 2431 OD1 ASP 299 2.664 26.426 29.721 1.00 1.10 1SG2432 ATOM 2432 OD2 ASP 299 0.606 27.259 29.575 1.00 1.10 1SG 2433 ATOM2433 C ASP 299 1.424 23.315 32.141 1.00 1.10 1SG 2434 ATOM 2434 O ASP299 1.022 22.242 31.691 1.00 1.10 1SG 2435 ATOM 2435 N MET 300 1.34523.640 33.446 1.00 1.22 1SG 2436 ATOM 2436 CA MET 300 0.649 22.82134.392 1.00 1.22 1SG 2437 ATOM 2437 CB MET 300 1.543 21.979 35.320 1.001.22 1SG 2438 ATOM 2438 CG MET 300 0.723 21.032 36.203 1.00 1.22 1SG2439 ATOM 2439 SD MET 300 1.697 19.856 37.190 1.00 1.22 1SG 2440 ATOM2440 CE MET 300 2.345 21.105 38.336 1.00 1.22 1SG 2441 ATOM 2441 C MET300 −0.122 23.779 35.240 1.00 1.22 1SG 2442 ATOM 2442 O MET 300 0.19824.966 35.275 1.00 1.22 1SG 2443 ATOM 2443 N ASN 301 −1.179 23.30935.928 1.00 1.05 1SG 2444 ATOM 2444 CA ASN 301 −1.921 24.249 36.710 1.001.05 1SG 2445 ATOM 2445 CB ASN 301 −3.090 24.874 35.934 1.00 1.05 1SG2446 ATOM 2446 CG ASN 301 −3.576 26.095 36.709 1.00 1.05 1SG 2447 ATOM2447 OD1 ASN 301 −2.896 27.120 36.749 1.00 1.05 1SG 2448 ATOM 2448 ND2ASN 301 −4.778 25.989 37.339 1.00 1.05 1SG 2449 ATOM 2449 C ASN 301−2.470 23.540 37.904 1.00 1.05 1SG 2450 ATOM 2450 O ASN 301 −2.35922.321 38.028 1.00 1.05 1SG 2451 ATOM 2451 N ALA 302 −3.052 24.31238.841 1.00 0.80 1SG 2452 ATOM 2452 CA ALA 302 −3.606 23.749 40.035 1.000.80 1SG 2453 ATOM 2453 CB ALA 302 −3.077 24.416 41.316 1.00 0.80 1SG2454 ATOM 2454 C ALA 302 −5.076 24.002 39.991 1.00 0.80 1SG 2455 ATOM2455 O ALA 302 −5.520 25.131 39.782 1.00 0.80 1SG 2456

[0584] TABLE 5 Core 2L bovine ATOM 437 N GLU 50 −19.105 −2.890 13.0881.00 0.68 1SG 438 ATOM 438 CA GLU 50 −17.991 −2.301 13.769 1.00 0.68 1SG439 ATOM 439 CB GLU 50 −17.473 −3.211 14.892 1.00 0.68 1SG 440 ATOM 440CG GLU 50 −18.588 −3.865 15.709 1.00 0.68 1SG 441 ATOM 441 CD GLU 50−18.879 −5.219 15.055 1.00 0.68 1SG 442 ATOM 442 OE1 GLU 50 −17.952−6.089 15.039 1.00 0.68 1SG 443 ATOM 443 OE2 GLU 50 −20.023 −5.40414.564 1.00 0.68 1SG 444 ATOM 444 C GLU 50 −16.845 −2.169 12.816 1.000.68 1SG 445 ATOM 445 O GLU 50 −16.035 −3.087 12.694 1.00 0.68 1SG 446ATOM 446 N GLU 51 −16.719 −1.027 12.113 1.00 0.76 1SG 447 ATOM 447 CAGLU 51 −15.573 −0.915 11.260 1.00 0.76 1SG 448 ATOM 448 CB GLU 51−15.891 −1.135 9.763 1.00 0.76 1SG 449 ATOM 449 CG GLU 51 −16.842 −0.1209.120 1.00 0.76 1SG 450 ATOM 450 CD GLU 51 −16.030 0.792 8.209 1.00 0.761SG 451 ATOM 451 OE1 GLU 51 −15.488 0.276 7.196 1.00 0.76 1SG 452 ATOM452 OE2 GLU 51 −15.953 2.015 8.509 1.00 0.76 1SG 453 ATOM 453 C GLU 51−14.983 0.443 11.450 1.00 0.76 1SG 454 ATOM 454 O GLU 51 −15.648 1.45211.219 1.00 0.76 1SG 455 ATOM 455 N ASN 52 −13.711 0.506 11.899 1.000.73 1SG 456 ATOM 456 CA ASN 52 −13.104 1.793 12.067 1.00 0.73 1SG 457ATOM 457 CB ASN 52 −12.566 2.076 13.484 1.00 0.73 1SG 458 ATOM 458 CGASN 52 −11.410 1.147 13.807 1.00 0.73 1SG 459 ATOM 459 OD1 ASN 52−10.256 1.564 13.745 1.00 0.73 1SG 460 ATOM 460 ND2 ASN 52 −11.709−0.126 14.178 1.00 0.73 1SG 461 ATOM 461 C ASN 52 −11.965 1.883 11.1051.00 0.73 1SG 462 ATOM 462 O ASN 52 −11.055 1.055 11.089 1.00 0.73 1SG463 ATOM 463 N PRO 53 −12.037 2.879 10.273 1.00 0.68 1SG 464 ATOM 464 CAPRO 53 −11.004 3.051 9.290 1.00 0.68 1SG 465 ATOM 465 CD PRO 53 −13.3373.286 9.764 1.00 0.68 1SG 466 ATOM 466 CB PRO 53 −11.619 3.874 8.1621.00 0.68 1SG 467 ATOM 467 CG PRO 53 −13.123 3.585 8.273 1.00 0.68 1SG468 ATOM 468 C PRO 53 −9.788 3.700 9.857 1.00 0.68 1SG 469 ATOM 469 OPRO 53 −9.903 4.478 10.804 1.00 0.68 1SG 470 ATOM 470 N SER 54 −8.6123.386 9.288 1.00 0.54 1SG 471 ATOM 471 CA SER 54 −7.414 4.045 9.704 1.000.54 1SG 472 ATOM 472 CB SER 54 −6.205 3.103 9.847 1.00 0.54 1SG 473ATOM 473 OG SER 54 −5.895 2.516 8.591 1.00 0.54 1SG 474 ATOM 474 C SER54 −7.110 5.001 8.600 1.00 0.54 1SG 475 ATOM 475 O SER 54 −6.941 4.6047.447 1.00 0.54 1SG 476 ATOM 476 N SER 55 −7.055 6.305 8.916 1.00 0.431SG 477 ATOM 477 CA SER 55 −6.796 7.219 7.848 1.00 0.43 1SG 478 ATOM 478CB SER 55 −7.698 8.464 7.866 1.00 0.43 1SG 479 ATOM 479 OG SER 55 −7.3759.316 6.779 1.00 0.43 1SG 480 ATOM 480 C SER 55 −5.373 7.658 7.965 1.000.43 1SG 481 ATOM 481 O SER 55 −4.952 8.191 8.991 1.00 0.43 1SG 482 ATOM482 N ASN 56 −4.596 7.424 6.889 1.00 0.48 1SG 483 ATOM 483 CA ASN 56−3.204 7.770 6.855 1.00 0.48 1SG 484 ATOM 484 CB ASN 56 −2.344 6.7446.090 1.00 0.48 1SG 485 ATOM 485 CG ASN 56 −0.877 7.149 6.185 1.00 0.481SG 486 ATOM 486 OD1 ASN 56 −0.331 7.310 7.276 1.00 0.48 1SG 487 ATOM487 ND2 ASN 56 −0.214 7.305 5.007 1.00 0.48 1SG 488 ATOM 488 C ASN 56−3.082 9.072 6.132 1.00 0.48 1SG 489 ATOM 489 O ASN 56 −3.690 9.2795.082 1.00 0.48 1SG 490 ATOM 490 N ILE 57 −2.281 9.995 6.700 1.00 0.631SG 491 ATOM 491 CA ILE 57 −2.096 11.287 6.109 1.00 0.63 1SG 492 ATOM492 CB ILE 57 −1.994 12.370 7.140 1.00 0.63 1SG 493 ATOM 493 CG2 ILE 57−2.007 13.724 6.411 1.00 0.63 1SG 494 ATOM 494 CG1 ILE 57 −3.089 12.2118.207 1.00 0.63 1SG 495 ATOM 495 CD1 ILE 57 −4.496 12.057 7.652 1.000.63 1SG 496 ATOM 496 C ILE 57 −0.739 11.220 5.489 1.00 0.63 1SG 497ATOM 497 O ILE 57 0.222 10.866 6.170 1.00 0.63 1SG 498 ATOM 498 N ASN 58−0.600 11.534 4.185 1.00 0.90 1SG 499 ATOM 499 CA ASN 58 0.733 11.4223.670 1.00 0.90 1SG 500 ATOM 500 CB ASN 58 1.090 10.002 3.196 1.00 0.901SG 501 ATOM 501 CG ASN 58 −0.204 9.663 2.004 1.00 0.90 1SG 502 ATOM 502OD1 ASN 58 1.020 9.770 2.061 1.00 0.90 1SG 503 ATOM 503 ND2 ASN 58 0.8459.245 0.880 1.00 0.90 1SG 504 ATOM 504 C ASN 58 0.934 12.317 2.493 1.000.90 1SG 505 ATOM 505 O ASN 58 −0.001 12.941 1.990 1.00 0.90 1SG 506ATOM 506 N CYS 59 2.220 12.409 2.085 1.00 1.07 1SG 507 ATOM 507 CA CYS59 2.725 13.071 0.915 1.00 1.07 1SG 508 ATOM 508 CB CYS 59 1.671 13.507−0.102 1.00 1.07 1SG 509 ATOM 509 SG CYS 59 2.453 13.974 −1.671 1.001.07 1SG 510 ATOM 510 C CYS 59 3.501 14.279 1.305 1.00 1.07 1SG 511 ATOM511 O CYS 59 4.142 14.905 0.462 1.00 1.07 1SG 512 ATOM 512 N THR 603.474 14.643 2.596 1.00 0.84 1SG 513 ATOM 513 CA THR 60 4.219 15.7933.001 1.00 0.84 1SG 514 ATOM 514 CB THR 60 4.003 16.145 4.444 1.00 0.841SG 515 ATOM 515 OG1 THR 60 2.631 16.426 4.681 1.00 0.84 1SG 516 ATOM516 CG2 THR 60 4.862 17.375 4.786 1.00 0.84 1SG 517 ATOM 517 C THR 605.664 15.473 2.829 1.00 0.84 1SG 518 ATOM 518 O THR 60 6.424 16.2542.259 1.00 0.84 1SG 519 ATOM 519 N LYS 61 6.076 14.281 3.295 1.00 0.471SG 520 ATOM 520 CA LYS 61 7.461 13.944 3.200 1.00 0.47 1SG 521 ATOM 521CB LYS 61 8.027 13.330 4.492 1.00 0.47 1SG 522 ATOM 522 CG LYS 61 8.03014.308 5.671 1.00 0.47 1SG 523 ATOM 523 CD LYS 61 8.235 13.637 7.0311.00 0.47 1SG 524 ATOM 524 CE LYS 61 9.677 13.197 7.292 1.00 0.47 1SG525 ATOM 525 NZ LYS 61 9.778 12.563 8.626 1.00 0.47 1SG 526 ATOM 526 CLYS 61 7.610 12.952 2.103 1.00 0.47 1SG 527 ATOM 527 O LYS 61 6.86511.976 2.019 1.00 0.47 1SG 528 ATOM 528 N ILE 62 8.585 13.205 1.212 1.000.58 1SG 529 ATOM 529 CA ILE 62 8.826 12.325 0.114 1.00 0.58 1SG 530ATOM 530 CB ILE 62 8.925 13.034 −1.204 1.00 0.58 1SG 531 ATOM 531 CG2ILE 62 9.338 12.008 −2.272 1.00 0.58 1SG 532 ATOM 532 CG1 ILE 62 7.61013.764 −1.520 1.00 0.58 1SG 533 ATOM 533 CD1 ILE 62 7.723 14.740 −2.6891.00 0.58 1SG 534 ATOM 534 C ILE 62 10.146 11.682 0.366 1.00 0.58 1SG535 ATOM 535 O ILE 62 11.063 12.305 0.897 1.00 0.58 1SG 536 ATOM 536 NLEU 63 10.265 10.393 0.005 1.00 1.10 1SG 537 ATOM 537 CA LEU 63 11.5019.702 0.200 1.00 1.10 1SG 538 ATOM 538 CB LEU 63 11.357 8.439 1.065 1.001.10 1SG 539 ATOM 539 CG LEU 63 12.675 7.673 1.296 1.00 1.10 1SG 540ATOM 540 CD2 LEU 63 12.420 6.316 1.975 1.00 1.10 1SG 541 ATOM 541 CD1LEU 63 13.693 8.532 2.055 1.00 1.10 1SG 542 ATOM 542 C LEU 63 11.9679.291 −1.155 1.00 1.10 1SG 543 ATOM 543 O LEU 63 11.242 9.438 −2.1391.00 1.10 1SG 544 ATOM 544 N GLN 64 13.210 8.783 −1.247 1.00 1.13 1SG545 ATOM 545 CA GLN 64 13.699 8.375 −2.525 1.00 1.13 1SG 546 ATOM 546 CBGLN 64 15.114 7.778 −2.491 1.00 1.13 1SG 547 ATOM 547 CG GLN 64 15.6187.353 −3.870 1.00 1.13 1SG 548 ATOM 548 CD GLN 64 15.765 8.613 −4.7101.00 1.13 1SG 549 ATOM 549 OE1 GLN 64 15.499 9.719 −4.241 1.00 1.13 1SG550 ATOM 550 NE2 GLN 64 16.199 8.446 −5.988 1.00 1.13 1SG 551 ATOM 551 CGLN 64 12.766 7.335 −3.035 1.00 1.13 1SG 552 ATOM 552 O GLN 64 11.9976.751 −2.275 1.00 1.13 1SG 553 ATOM 553 N GLY 65 12.801 7.089 −4.3551.00 0.61 1SG 554 ATOM 554 CA GLY 65 11.921 6.116 −4.923 1.00 0.61 1SG555 ATOM 555 C GLY 65 10.553 6.708 −4.873 1.00 0.61 1SG 556 ATOM 556 OGLY 65 10.343 7.764 −4.279 1.00 0.61 1SG 557 ATOM 557 N ASP 66 9.5786.031 −5.505 1.00 0.37 1SG 558 ATOM 558 CA ASP 66 8.240 6.538 −5.4831.00 0.37 1SG 559 ATOM 559 CB ASP 66 7.248 5.649 −6.250 1.00 0.37 1SG560 ATOM 560 CG ASP 66 7.554 5.765 −7.735 1.00 0.37 1SG 561 ATOM 561 OD1ASP 66 8.353 6.665 −8.107 1.00 0.37 1SG 562 ATOM 562 OD2 ASP 66 6.9944.952 −8.518 1.00 0.37 1SG 563 ATOM 563 C ASP 66 7.821 6.546 −4.055 1.000.37 1SG 564 ATOM 564 O ASP 66 7.268 7.527 −3.559 1.00 0.37 1SG 565 ATOM565 N VAL 67 8.105 5.439 −3.347 1.00 0.47 1SG 566 ATOM 566 CA VAL 677.741 5.339 −1.968 1.00 0.47 1SG 567 ATOM 567 CB VAL 67 8.175 4.047−1.347 1.00 0.47 1SG 568 ATOM 568 CG1 VAL 67 7.416 2.895 −2.028 1.000.47 1SG 569 ATOM 569 CG2 VAL 67 9.704 3.948 −1.489 1.00 0.47 1SG 570ATOM 570 C VAL 67 8.424 6.449 −1.243 1.00 0.47 1SG 571 ATOM 571 O VAL 679.426 6.987 −1.711 1.00 0.47 1SG 572 ATOM 572 N ASP 68 7.875 6.834−0.075 1.00 0.59 1SG 573 ATOM 573 CA ASP 68 8.460 7.893 0.688 1.00 0.591SG 574 ATOM 574 CB ASP 68 7.503 9.080 0.893 1.00 0.59 1SG 575 ATOM 575CG ASP 68 7.241 9.711 −0.469 1.00 0.59 1SG 576 ATOM 576 OD1 ASP 68 7.9329.315 −1.446 1.00 0.59 1SG 577 ATOM 577 OD2 ASP 68 6.350 10.597 −0.5521.00 0.59 1SG 578 ATOM 578 C ASP 68 8.767 7.328 2.035 1.00 0.59 1SG 579ATOM 579 O ASP 68 8.918 6.119 2.200 1.00 0.59 1SG 580 ATOM 580 N GLU 698.874 8.215 3.039 1.00 0.80 1SG 581 ATOM 581 CA GLU 69 9.137 7.809 4.3871.00 0.80 1SG 582 ATOM 582 CB GLU 69 9.258 8.982 5.371 1.00 0.80 1SG 583ATOM 583 CG GLU 69 7.930 9.700 5.616 1.00 0.80 1SG 584 ATOM 584 CD GLU69 7.549 10.427 4.339 1.00 0.80 1SG 585 ATOM 585 OE1 GUU 69 8.478 10.7553.553 1.00 0.80 1SG 586 ATOM 586 OE2 GLU 69 6.330 10.672 4.134 1.00 0.801SG 587 ATOM 587 C GLU 69 7.944 7.025 4.810 1.00 0.80 1SG 588 ATOM 588 OGLU 69 8.025 6.145 5.665 1.00 0.80 1SG 589 ATOM 589 N ILE 70 6.793 7.3394.191 1.00 0.79 1SG 590 ATOM 590 CA ILE 70 5.549 6.736 4.549 1.00 0.791SG 591 ATOM 591 CB ILE 70 4.429 7.145 3.617 1.00 0.79 1SG 592 ATOM 592CG2 ILE 70 4.405 8.678 3.607 1.00 0.79 1SG 593 ATOM 593 CG1 ILE 70 4.5796.568 2.194 1.00 0.79 1SG 594 ATOM 594 CD1 ILE 70 4.034 5.146 2.025 1.000.79 1SG 595 ATOM 595 C ILE 70 5.731 5.260 4.431 1.00 0.79 1SG 596 ATOM596 O ILE 70 5.234 4.497 5.256 1.00 0.79 1SG 597 ATOM 597 N GLN 71 6.4704.815 3.403 1.00 0.60 1SG 598 ATOM 598 CA GLN 71 6.590 3.403 3.191 1.000.60 1SG 599 ATOM 599 CB GLN 71 7.419 3.045 1.950 1.00 0.60 1SG 600 ATOM600 CG GLN 71 7.542 1.535 1.742 1.00 0.60 1SG 601 ATOM 601 CD GLN 718.471 1.293 0.564 1.00 0.60 1SG 602 ATOM 602 OE1 GLN 71 9.479 1.9800.406 1.00 0.60 1SG 603 ATOM 603 NE2 GLN 71 8.130 0.286 −0.283 1.00 0.601SG 604 ATOM 604 C GLN 71 7.264 2.740 4.345 1.00 0.60 1SG 605 ATOM 605 OGLN 71 6.766 1.742 4.863 1.00 0.60 1SG 606 ATOM 606 N LYS 72 8.411 3.2764.800 1.00 0.59 1SG 607 ATOM 607 CA LYS 72 9.103 2.564 5.838 1.00 0.591SG 608 ATOM 608 CB LYS 72 10.593 2.910 5.943 1.00 0.59 1SG 609 ATOM 609CG LYS 72 11.291 2.129 7.057 1.00 0.59 1SG 610 ATOM 610 CD LYS 72 12.8192.184 7.008 1.00 0.59 1SG 611 ATOM 611 CE LYS 72 13.487 1.412 8.152 1.000.59 1SG 612 ATOM 612 NZ LYS 72 13.119 2.006 9.457 1.00 0.59 1SG 613ATOM 613 C LYS 72 8.487 2.886 7.140 1.00 0.59 1SG 614 ATOM 614 O LYS 729.109 3.524 7.986 1.00 0.59 1SG 615 ATOM 615 N VAL 73 7.250 2.417 7.3491.00 0.65 1SG 616 ATOM 616 CA VAL 73 6.656 2.736 8.596 1.00 0.65 1SG 617ATOM 617 CB VAL 73 6.628 4.229 8.869 1.00 0.65 1SG 618 ATOM 618 CG1 VAL73 5.630 4.926 7.932 1.00 0.65 1SG 619 ATOM 619 CG2 VAL 73 6.399 4.48110.367 1.00 0.65 1SG 620 ATOM 620 C VAL 73 5.289 2.195 8.569 1.00 0.651SG 621 ATOM 621 O VAL 73 5.015 1.241 7.837 1.00 0.65 1SG 622 ATOM 622 NLYS 74 4.377 2.822 9.324 1.00 0.66 1SG 623 ATOM 623 CA LYS 74 3.0342.380 9.479 1.00 0.66 1SG 624 ATOM 624 CB LYS 74 2.172 3.400 10.242 1.000.66 1SG 625 ATOM 625 CG LYS 74 2.627 3.561 11.695 1.00 0.66 1SG 626ATOM 626 CD LYS 74 1.945 4.701 12.452 1.00 0.66 1SG 627 ATOM 627 CE LYS74 0.699 4.257 13.223 1.00 0.66 1SG 628 ATOM 628 NZ LYS 74 0.131 5.40913.963 1.00 0.66 1SG 629 ATOM 629 C LYS 74 2.442 2.129 8.133 1.00 0.661SG 630 ATOM 630 O LYS 74 1.459 1.406 8.028 1.00 0.66 1SG 631 ATOM 631 NLEU 75 2.963 2.741 7.055 1.00 0.67 1SG 632 ATOM 632 CA LEU 75 2.3602.371 5.812 1.00 0.67 1SG 633 ATOM 633 CB LEU 75 2.942 3.146 4.610 1.000.67 1SG 634 ATOM 634 CG LEU 75 2.259 2.852 3.258 1.00 0.67 1SG 635 ATOM635 CD2 LEU 75 0.753 3.142 3.353 1.00 0.67 1SG 636 ATOM 636 CD1 LEU 752.563 1.439 2.727 1.00 0.67 1SG 637 ATOM 637 C LEU 75 2.620 0.909 5.6161.00 0.67 1SG 638 ATOM 638 O LEU 75 1.688 0.114 5.552 1.00 0.67 1SG 639ATOM 639 N GLU 76 3.903 0.506 5.592 1.00 0.56 1SG 640 ATOM 640 CA GLU 764.247 −0.872 5.392 1.00 0.56 1SG 641 ATOM 641 CB GLU 76 5.764 −1.0555.204 1.00 0.56 1SG 642 ATOM 642 CG GLU 76 6.193 −2.449 4.745 1.00 0.561SG 643 ATOM 643 CD GLU 76 7.700 −2.409 4.520 1.00 0.56 1SG 644 ATOM 644OE1 GLU 76 8.297 −1.316 4.716 1.00 0.56 1SG 645 ATOM 645 OE2 GLU 768.275 −3.466 4.146 1.00 0.56 1SG 646 ATOM 646 C GLU 76 3.817 −1.6846.577 1.00 0.56 1SG 647 ATOM 647 O GLU 76 3.172 −2.721 6.439 1.00 0.561SG 648 ATOM 648 N SER 77 4.155 −1.204 7.788 1.00 0.43 1SG 649 ATOM 649CA SER 77 3.898 −1.909 9.006 1.00 0.43 1SG 650 ATOM 650 CB SER 77 4.483−1.189 10.233 1.00 0.43 1SG 651 ATOM 651 OG SER 77 5.898 −1.133 10.1291.00 0.43 1SG 652 ATOM 652 C SER 77 2.429 −2.045 9.232 1.00 0.43 1SG 653ATOM 653 O SER 77 1.932 −3.149 9.436 1.00 0.43 1SG 654 ATOM 654 N LEU 781.679 −0.928 9.180 1.00 0.47 1SG 655 ATOM 655 CA LEU 78 0.286 −1.0259.503 1.00 0.47 1SG 656 ATOM 656 CB LEU 78 −0.458 0.314 9.619 1.00 0.471SG 657 ATOM 657 CG LEU 78 0.194 1.252 10.645 1.00 0.47 1SG 658 ATOM 658CD2 LEU 78 0.581 0.490 11.921 1.00 0.47 1SG 659 ATOM 659 CD1 LEU 78−0.677 2.490 10.908 1.00 0.47 1SG 660 ATOM 660 C LEU 78 −0.436 −1.8048.468 1.00 0.47 1SG 661 ATOM 661 O LEU 78 −1.243 −2.669 8.810 1.00 0.471SG 662 ATOM 662 N THR 79 −0.152 −1.541 7.177 1.00 0.64 1SG 663 ATOM 663CA THR 79 −0.984 −2.161 6.194 1.00 0.64 1SG 664 ATOM 664 CB THR 79 0.752−1.710 4.763 1.00 0.64 1SG 665 ATOM 665 OG1 THR 79 −1.731 −2.311 3.9291.00 0.64 1SG 666 ATOM 666 CG2 THR 79 0.657 −2.053 4.245 1.00 0.64 1SG667 ATOM 667 C THR 79 −0.925 −3.649 6.274 1.00 0.64 1SG 668 ATOM 668 OTHR 79 −1.897 −4.273 6.691 1.00 0.64 1SG 669 ATOM 669 N VAL 80 0.197−4.272 5.888 1.00 0.71 1SG 670 ATOM 670 CA VAL 80 0.150 −5.698 5.8531.00 0.71 1SG 671 ATOM 671 CB VAL 80 1.208 −6.295 4.962 1.00 0.71 1SG672 ATOM 672 CG1 VAL 80 0.902 −5.883 3.513 1.00 0.71 1SG 673 ATOM 673CG2 VAL 80 2.601 −5.846 5.435 1.00 0.71 1SG 674 ATOM 674 C VAL 80 0.236−6.352 7.197 1.00 0.71 1SG 675 ATOM 675 O VAL 80 −0.669 −7.082 7.5971.00 0.71 1SG 676 ATOM 676 N LYS 81 1.331 −6.093 7.939 1.00 0.69 1SG 677ATOM 677 CA LYS 81 1.587 −6.806 9.159 1.00 0.69 1SG 678 ATOM 678 CB LYS81 3.065 −6.715 9.576 1.00 0.69 1SG 679 ATOM 679 CG LYS 81 3.636 −5.2979.551 1.00 0.69 1SG 680 ATOM 680 CD LYS 81 5.054 −5.208 10.116 1.00 0.691SG 681 ATOM 681 CE LYS 81 6.103 −5.841 9.197 1.00 0.69 1SG 682 ATOM 682NZ LYS 81 7.450 −5.762 9.806 1.00 0.69 1SG 683 ATOM 683 C LYS 81 0.698−6.397 10.290 1.00 0.69 1SG 684 ATOM 684 O LYS 81 0.151 −7.243 10.9951.00 0.69 1SG 685 ATOM 685 N PHE 82 0.520 −5.082 10.480 1.00 0.76 1SG686 ATOM 686 CA PHE 82 −0.215 −4.548 11.590 1.00 0.76 1SG 687 ATOM 687CB PHE 82 −0.159 −3.011 11.616 1.00 0.76 1SG 688 ATOM 688 CG PHE 82−1.374 −2.477 12.296 1.00 0.76 1SG 689 ATOM 689 CD1 PHE 82 −1.429 −2.33613.661 1.00 0.76 1SG 690 ATOM 690 CD2 PHE 82 −2.471 −2.116 11.542 1.000.76 1SG 691 ATOM 691 CE1 PHE 82 −2.567 −1.843 14.252 1.00 0.76 1SG 692ATOM 692 CE2 PHE 82 −3.610 −1.624 12.133 1.00 0.76 1SG 693 ATOM 693 CZPHE 82 −3.657 −1.485 13.497 1.00 0.76 1SG 694 ATOM 694 C PHE 82 −1.651−4.938 11.605 1.00 0.76 1SG 695 ATOM 695 O PHE 82 −2.145 −5.420 12.6231.00 0.76 1SG 696 ATOM 696 N LYS 83 −2.368 −4.771 10.480 1.00 0.84 1SG697 ATOM 697 CA LYS 83 −3.786 −4.943 10.591 1.00 0.84 1SG 698 ATOM 698CB LYS 83 −4.593 −4.588 9.327 1.00 0.84 1SG 699 ATOM 699 CG LYS 83−4.735 −5.739 8.332 1.00 0.84 1SG 700 ATOM 700 CD LYS 83 −3.404 −6.2657.800 1.00 0.84 1SG 701 ATOM 701 CE LYS 83 −3.550 −7.519 6.939 1.00 0.841SG 702 ATOM 702 NZ LYS 83 −4.464 −7.258 5.803 1.00 0.84 1SG 703 ATOM703 C LYS 83 −4.105 −6.351 10.953 1.00 0.84 1SG 704 ATOM 704 O LYS 83−3.668 −7.307 10.316 1.00 0.84 1SG 705 ATOM 705 N LYS 84 −4.869 −6.50612.043 1.00 0.88 1SG 706 ATOM 706 CA LYS 84 −5.271 −7.811 12.452 1.000.88 1SG 707 ATOM 707 CB LYS 84 −5.987 −7.805 13.811 1.00 0.88 1SG 708ATOM 708 CG LYS 84 −6.269 −9.203 14.362 1.00 0.88 1SG 709 ATOM 709 CDLYS 84 −5.018 −9.977 14.779 1.00 0.88 1SG 710 ATOM 710 CE LYS 84 −5.338−11.364 15.339 1.00 0.88 1SG 711 ATOM 711 NZ LYS 84 −4.089 −12.06515.710 1.00 0.88 1SG 712 ATOM 712 C LYS 84 −6.220 −8.319 11.416 1.000.88 1SG 713 ATOM 713 O LYS 84 −6.146 −9.473 10.998 1.00 0.88 1SG 714ATOM 714 N ARG 85 −7.142 −7.448 10.962 1.00 0.80 1SG 715 ATOM 715 CA ARG85 −8.096 −7.895 9.995 1.00 0.80 1SG 716 ATOM 716 CB ARG 85 −9.499−8.112 10.586 1.00 0.80 1SG 717 ATOM 717 CG ARG 85 −10.536 −8.589 9.5701.00 0.80 1SG 718 ATOM 718 CD ARG 85 −10.376 −10.058 9.161 1.00 0.80 1SG719 ATOM 719 NE ARG 85 −10.965 −10.885 10.252 1.00 0.80 1SG 720 ATOM 720CZ ARG 85 −11.497 −12.114 9.983 1.00 0.80 1SG 721 ATOM 721 NH1 ARG 85−11.517 −12.593 8.705 1.00 0.80 1SG 722 ATOM 722 NH2 ARG 85 −12.011−12.863 11.002 1.00 0.80 1SG 723 ATOM 723 C ARG 85 −8.220 −6.849 8.9401.00 0.80 1SG 724 ATOM 724 O ARG 85 −8.301 −5.654 9.222 1.00 0.80 1SG725 ATOM 725 N ALA 86 −8.233 −7.295 7.675 1.00 0.54 1SG 726 ATOM 726 CAALA 86 −8.389 −6.399 6.576 1.00 0.54 1SG 727 ATOM 727 CB ALA 86 −8.258−7.110 5.218 1.00 0.54 1SG 728 ATOM 728 C ALA 86 −9.768 −5.838 6.6681.00 0.54 1SG 729 ATOM 729 O ALA 86 −9.990 −4.660 6.401 1.00 0.54 1SG730 ATOM 730 N ARG 87 −10.733 −6.677 7.087 1.00 0.47 1SG 731 ATOM 731 CAARG 87 −12.107 −6.277 7.084 1.00 0.47 1SG 732 ATOM 732 CB ARG 87 −13.078−7.473 7.093 1.00 0.47 1SG 733 ATOM 733 CG ARG 87 −12.926 −8.326 5.8281.00 0.47 1SG 734 ATOM 734 CD ARG 87 −14.025 −9.366 5.594 1.00 0.47 1SG735 ATOM 735 NE ARG 87 −13.710 −10.036 4.297 1.00 0.47 1SG 736 ATOM 736CZ ARG 87 −14.699 −10.611 3.550 1.00 0.47 1SG 737 ATOM 737 NH1 ARG 87−15.989 −10.601 3.995 1.00 0.47 1SG 738 ATOM 738 NH2 ARG 87 −14.399−11.192 2.351 1.00 0.47 1SG 739 ATOM 739 C ARG 87 −12.431 −5.358 8.2251.00 0.47 1SG 740 ATOM 740 O ARG 87 −11.554 −4.788 8.873 1.00 0.47 1SG741 ATOM 741 N TRP 88 −13.748 −5.216 8.478 1.00 0.66 1SG 742 ATOM 742 CATRP 88 −14.366 −4.289 9.391 1.00 0.66 1SG 743 ATOM 743 CB TRP 88 −15.895−4.455 9.446 1.00 0.66 1SG 744 ATOM 744 CG TRP 88 −16.627 −4.224 8.1471.00 0.66 1SG 745 ATOM 745 CD2 TRP 88 −18.008 −4.559 7.941 1.00 0.66 1SG746 ATOM 746 CD1 TRP 88 −16.171 −3.720 6.963 1.00 0.66 1SG 747 ATOM 747NE1 TRP 88 −17.181 −3.725 6.031 1.00 0.66 1SG 748 ATOM 748 CE2 TRP 88−18.316 −4.239 6.617 1.00 0.66 1SG 749 ATOM 749 CE3 TRP 88 −18.940−5.098 8.783 1.00 0.66 1SG 750 ATOM 750 CZ2 TRP 88 −19.564 −4.450 6.1081.00 0.66 1SG 751 ATOM 751 CZ3 TRP 88 −20.199 −5.303 8.264 1.00 0.66 1SG752 ATOM 752 CH2 TRP 88 −20.505 −4.987 6.955 1.00 0.66 1SG 753 ATOM 753C TRP 88 −13.929 −4.528 10.795 1.00 0.66 1SG 754 ATOM 754 O TRP 88−13.699 −3.571 11.536 1.00 0.66 1SG 755 ATOM 755 N THR 89 −13.820 −5.81211.190 1.00 0.71 1SG 756 ATOM 756 CA THR 89 −13.526 −6.156 12.550 1.000.71 1SG 757 ATOM 757 CB THR 89 −13.341 −7.630 12.765 1.00 0.71 1SG 758ATOM 758 OG1 THR 89 −13.329 −7.921 14.154 1.00 0.71 1SG 759 ATOM 759 CG2THR 89 −12.023 −8.075 12.116 1.00 0.71 1SG 760 ATOM 760 C THR 89 −12.282−5.437 12.945 1.00 0.71 1SG 761 ATOM 761 O THR 89 −12.150 −4.979 14.0781.00 0.71 1SG 762 ATOM 762 N ASN 90 −11.331 −5.311 12.007 1.00 0.54 1SG763 ATOM 763 CA ASN 90 −10.164 −4.532 12.282 1.00 0.54 1SG 764 ATOM 764CB ASN 90 −8.849 −5.273 12.012 1.00 0.54 1SG 765 ATOM 765 CG ASN 90−8.641 −6.184 13.217 1.00 0.54 1SG 766 ATOM 766 OD1 ASN 90 −8.628 −7.41013.123 1.00 0.54 1SG 767 ATOM 767 ND2 ASN 90 −8.490 −5.553 14.412 1.000.54 1SG 768 ATOM 768 C ASN 90 −10.256 −3.337 11.397 1.00 0.54 1SG 769ATOM 769 O ASN 90 −11.325 −2.754 11.247 1.00 0.54 1SG 770 ATOM 770 N TYR91 −9.142 −2.902 10.792 1.00 0.40 1SG 771 ATOM 771 CA TYR 91 −9.302−1.764 9.944 1.00 0.40 1SG 772 ATOM 772 CB TYR 91 −7.992 −0.998 9.7071.00 0.40 1SG 773 ATOM 773 CG TYR 91 −7.623 −0.395 11.018 1.00 0.40 1SG774 ATOM 774 CD1 TYR 91 −8.126 0.828 11.388 1.00 0.40 1SG 775 ATOM 775CD2 TYR 91 −6.779 −1.058 11.880 1.00 0.40 1SG 776 ATOM 776 CE1 TYR 91−7.785 1.379 12.599 1.00 0.40 1SG 777 ATOM 777 CE2 TYR 91 −6.437 −0.50713.093 1.00 0.40 1SG 778 ATOM 778 CZ TYR 91 −6.945 0.713 13.458 1.000.40 1SG 779 ATOM 779 OH TYR 91 −6.604 1.285 14.701 1.00 0.40 1SG 780ATOM 780 C TYR 91 −9.795 −2.285 8.643 1.00 0.40 1SG 781 ATOM 781 O TYR91 −9.016 −2.823 7.857 1.00 0.40 1SG 782 ATOM 782 N ASP 92 −11.110−2.109 8.386 1.00 0.53 1SG 783 ATOM 783 CA ASP 92 −11.707 −2.625 7.1911.00 0.53 1SG 784 ATOM 784 CB ASP 92 −13.167 −2.204 6.971 1.00 0.53 1SG785 ATOM 785 CG ASP 92 −13.634 −2.844 5.669 1.00 0.53 1SG 786 ATOM 786OD1 ASP 92 −13.022 −3.864 5.253 1.00 0.53 1SG 787 ATOM 787 OD2 ASP 92−14.612 −2.320 5.070 1.00 0.53 1SG 788 ATOM 788 C ASP 92 −10.939 −2.0506.071 1.00 0.53 1SG 789 ATOM 789 O ASP 92 −10.757 −2.679 5.029 1.00 0.531SG 790 ATOM 790 N TYR 93 −10.470 −0.806 6.232 1.00 0.57 1SG 791 ATOM791 CA TYR 93 −9.683 −0.408 5.126 1.00 0.57 1SG 792 ATOM 792 CB TYR 93−10.513 0.163 3.968 1.00 0.57 1SG 793 ATOM 793 CG TYR 93 −9.712 −0.1202.751 1.00 0.57 1SG 794 ATOM 794 CD1 TYR 93 −8.695 0.705 2.351 1.00 0.571SG 795 ATOM 795 CD2 TYR 93 −9.970 −1.267 2.035 1.00 0.57 1SG 796 ATOM796 CE1 TYR 93 −7.979 0.401 1.220 1.00 0.57 1SG 797 ATOM 797 CE2 TYR 93−9.257 −1.575 0.904 1.00 0.57 1SG 798 ATOM 798 CZ TYR 93 −8.243 −0.7420.504 1.00 0.57 1SG 799 ATOM 799 OH TYR 93 −7.495 −1.041 −0.652 1.000.57 1SG 800 ATOM 800 C TYR 93 −8.745 0.655 5.585 1.00 0.57 1SG 801 ATOM801 O TYR 93 −9.044 1.418 6.504 1.00 0.57 1SG 802 ATOM 802 N ILE 94−7.559 0.705 4.952 1.00 0.30 1SG 803 ATOM 803 CA ILE 94 −6.622 1.7415.251 1.00 0.30 1SG 804 ATOM 804 CB ILE 94 −5.184 1.318 5.134 1.00 0.301SG 805 ATOM 805 CG2 ILE 94 −4.306 2.572 5.281 1.00 0.30 1SG 806 ATOM806 CG1 ILE 94 −4.850 0.205 6.141 1.00 0.30 1SG 807 ATOM 807 CD1 ILE 94−3.497 −0.459 5.884 1.00 0.30 1SG 808 ATOM 808 C ILE 94 −6.849 2.7594.190 1.00 0.30 1SG 809 ATOM 809 O ILE 94 −6.697 2.476 3.002 1.00 0.301SG 810 ATOM 810 N ASN 95 −7.257 3.975 4.588 1.00 0.29 1SG 811 ATOM 811CA ASN 95 −7.501 4.974 3.596 1.00 0.29 1SG 812 ATOM 812 CB ASN 95 −8.8485.691 3.787 1.00 0.29 1SG 813 ATOM 813 CG ASN 95 −9.938 4.657 3.537 1.000.29 1SG 814 ATOM 814 OD1 ASN 95 −9.922 3.959 2.524 1.00 0.29 1SG 815ATOM 815 ND2 ASN 95 −10.901 4.537 4.490 1.00 0.29 1SG 816 ATOM 816 C ASN95 −6.406 5.978 3.710 1.00 0.29 1SG 817 ATOM 817 O ASN 95 −6.261 6.6484.732 1.00 0.29 1SG 818 ATOM 818 N MET 96 −5.592 6.096 2.643 1.00 0.471SG 819 ATOM 819 CA MET 96 −4.509 7.028 2.674 1.00 0.47 1SG 820 ATOM 820CB MET 96 −3.208 6.505 2.030 1.00 0.47 1SG 821 ATOM 821 CG MET 96 −3.3136.252 0.520 1.00 0.47 1SG 822 ATOM 822 SD MET 96 −1.763 5.793 −0.3131.00 0.47 1SG 823 ATOM 823 CE MET 96 −1.073 7.471 −0.342 1.00 0.47 1SG824 ATOM 824 C MET 96 −4.925 8.230 1.901 1.00 0.47 1SG 825 ATOM 825 OMET 96 −5.271 8.151 0.723 1.00 0.47 1SG 826 ATOM 826 N THR 97 −4.9339.397 2.558 1.00 0.31 1SG 827 ATOM 827 CA THR 97 −5.245 10.563 1.8051.00 0.31 1SG 828 ATOM 828 CB THR 97 −6.300 11.432 2.413 1.00 0.31 1SG829 ATOM 829 OG1 THR 97 −7.523 10.723 2.521 1.00 0.31 1SG 830 ATOM 830CG2 THR 97 −6.479 12.696 1.553 1.00 0.31 1SG 831 ATOM 831 C THR 97−3.986 11.338 1.741 1.00 0.31 1SG 832 ATOM 832 O THR 97 −3.334 11.5842.754 1.00 0.31 1SG 833 ATOM 833 N GLY 98 −3.596 11.747 0.527 1.00 0.291SG 834 ATOM 834 CA GLY 98 −2.370 12.467 0.468 1.00 0.29 1SG 835 ATOM835 C GLY 98 −2.248 13.055 −0.883 1.00 0.29 1SG 836 ATOM 836 O GLY 98−3.104 12.877 −1.748 1.00 0.29 1SG 837 ATOM 837 N ASP 99 −1.159 13.812−1.070 1.00 0.75 1SG 838 ATOM 838 CA ASP 99 −0.892 14.412 −2.334 1.000.75 1SG 839 ATOM 839 CB ASP 99 0.002 15.658 −2.234 1.00 0.75 1SG 840ATOM 840 CG ASP 99 −0.809 16.777 −1.612 1.00 0.75 1SG 841 ATOM 841 OD1ASP 99 −2.022 16.862 −1.933 1.00 0.75 1SG 842 ATOM 842 OD2 ASP 99 −0.23417.555 −0.805 1.00 0.75 1SG 843 ATOM 843 C ASP 99 −0.138 13.408 −3.1481.00 0.75 1SG 844 ATOM 844 O ASP 99 0.085 13.607 −4.339 1.00 0.75 1SG845 ATOM 845 N CYS 100 0.268 12.288 −2.521 1.00 1.13 1SG 846 ATOM 846 CACYS 100 1.111 11.334 −3.187 1.00 1.13 1SG 847 ATOM 847 CB CYS 100 2.36610.981 −2.368 1.00 1.13 1SG 848 ATOM 848 SG CYS 100 3.565 12.333 −2.1221.00 1.13 1SG 849 ATOM 849 C CYS 100 0.350 10.043 −3.364 1.00 1.13 1SG850 ATOM 850 O CYS 100 −0.870 10.008 −3.212 1.00 1.13 1SG 851 ATOM 851 NALA 101 1.067 8.947 −3.727 1.00 1.07 1SG 852 ATOM 852 CA ALA 101 0.4797.646 −3.935 1.00 1.07 1SG 853 ATOM 853 CB ALA 101 0.398 7.244 −5.4181.00 1.07 1SG 854 ATOM 854 C ALA 101 1.352 6.632 −3.250 1.00 1.07 1SG855 ATOM 855 O ALA 101 2.089 6.965 −2.324 1.00 1.07 1SG 856 ATOM 856 NSER 102 1.274 5.349 −3.672 1.00 1.01 1SG 857 ATOM 857 CA SER 102 2.0974.339 −3.060 1.00 1.01 1SG 858 ATOM 858 CB SER 102 2.030 4.345 −1.5211.00 1.01 1SG 859 ATOM 859 OG SER 102 0.705 4.072 −1.087 1.00 1.01 1SG860 ATOM 860 C SER 102 1.623 2.993 −3.513 1.00 1.01 1SG 861 ATOM 861 OSER 102 1.328 2.787 −4.689 1.00 1.01 1SG 862 ATOM 862 N PHE 103 1.5652.032 −2.565 1.00 1.14 1SG 863 ATOM 863 CA PHE 103 1.117 0.697 −2.8471.00 1.14 1SG 864 ATOM 864 CB PHE 103 1.258 −0.258 −1.651 1.00 1.14 1SG865 ATOM 865 CG PHE 103 2.702 −0.332 −1.298 1.00 1.14 1SG 866 ATOM 866CD1 PHE 103 3.561 −1.125 −2.022 1.00 1.14 1SG 867 ATOM 867 CD2 PHE 1033.196 0.390 −0.236 1.00 1.14 1SG 868 ATOM 868 CE1 PHE 103 4.894 −1.192−1.694 1.00 1.14 1SG 869 ATOM 869 CE2 PHE 103 4.528 0.325 0.097 1.001.14 1SG 870 ATOM 870 CZ PHE 103 5.380 −0.467 −0.633 1.00 1.14 1SG 871ATOM 871 C PHE 103 −0.339 0.802 −3.140 1.00 1.14 1SG 872 ATOM 872 O PHE103 −1.127 1.160 −2.270 1.00 1.14 1SG 873 ATOM 873 N ILE 104 −0.7360.487 −4.384 1.00 1.10 1SG 874 ATOM 874 CA ILE 104 −2.102 0.660 −4.7781.00 1.10 1SG 875 ATOM 875 CB ILE 104 −2.278 0.554 −6.279 1.00 1.10 1SG876 ATOM 876 CG2 ILE 104 −1.954 −0.882 −6.723 1.00 1.10 1SG 877 ATOM 877CG1 ILE 104 −3.656 1.070 −6.743 1.00 1.10 1SG 878 ATOM 878 CD1 ILE 104−4.855 0.233 −6.296 1.00 1.10 1SG 879 ATOM 879 C ILE 104 −3.008 −0.314−4.076 1.00 1.10 1SG 880 ATOM 880 O ILE 104 −4.002 0.087 −3.475 1.001.10 1SG 881 ATOM 881 N LYS 105 −2.675 −1.616 −4.099 1.00 0.82 1SG 882ATOM 882 CA LYS 105 −3.562 −2.638 −3.611 1.00 0.82 1SG 883 ATOM 883 CBLYS 105 −3.017 −4.052 −3.875 1.00 0.82 1SG 884 ATOM 884 CG LYS 105−3.978 −5.174 −3.474 1.00 0.82 1SG 885 ATOM 885 CD LYS 105 −5.232 −5.250−4.348 1.00 0.82 1SG 886 ATOM 886 CE LYS 105 −6.193 −6.370 −3.945 1.000.82 1SG 887 ATOM 887 NZ LYS 105 −7.373 −6.372 −4.839 1.00 0.82 1SG 888ATOM 888 C LYS 105 −3.814 −2.533 −2.138 1.00 0.82 1SG 889 ATOM 889 O LYS105 −4.952 −2.661 −1.688 1.00 0.82 1SG 890 ATOM 890 N LYS 106 −2.764−2.272 −1.345 1.00 0.54 1SG 891 ATOM 891 CA LYS 106 −2.898 −2.340 0.0801.00 0.54 1SG 892 ATOM 892 CB LYS 106 −1.564 −2.085 0.799 1.00 0.54 1SG893 ATOM 893 CG LYS 106 −0.543 −3.201 0.562 1.00 0.54 1SG 894 ATOM 894CD LYS 106 −0.077 −3.314 −0.891 1.00 0.54 1SG 895 ATOM 895 CE LYS 1060.944 −4.431 −1.125 1.00 0.54 1SG 896 ATOM 896 NZ LYS 106 1.332 −4.473−2.553 1.00 0.54 1SG 897 ATOM 897 C LYS 106 −3.899 −1.348 0.581 1.000.54 1SG 898 ATOM 898 O LYS 106 −4.687 −1.654 1.477 1.00 0.54 1SG 899ATOM 899 N ARG 107 −3.919 −0.131 0.015 1.00 0.46 1SG 900 ATOM 900 CA ARG107 −4.794 0.847 0.589 1.00 0.46 1SG 901 ATOM 901 CB ARG 107 −4.0061.905 1.373 1.00 0.46 1SG 902 ATOM 902 CG ARG 107 −3.018 2.672 0.4911.00 0.46 1SG 903 ATOM 903 CD ARG 107 −1.762 3.138 1.229 1.00 0.46 1SG904 ATOM 904 NE ARG 107 −0.727 2.079 1.044 1.00 0.46 1SG 905 ATOM 905 CZARG 107 −0.670 1.009 1.889 1.00 0.46 1SG 906 ATOM 906 NH1 ARG 107 −1.5600.903 2.918 1.00 0.46 1SG 907 ATOM 907 NH2 ARG 107 0.275 0.042 1.7001.00 0.46 1SG 908 ATOM 908 C ARG 107 −5.564 1.549 −0.487 1.00 0.46 1SG909 ATOM 909 O ARG 107 −5.363 1.311 −1.677 1.00 0.46 1SG 910 ATOM 910 NLYS 108 −6.505 2.420 −0.059 1.00 0.60 1SG 911 ATOM 911 CA LYS 108 −7.3133.205 −0.947 1.00 0.60 1SG 912 ATOM 912 CB LYS 108 −8.758 3.422 −0.4561.00 0.60 1SG 913 ATOM 913 CG LYS 108 −9.637 2.169 −0.449 1.00 0.60 1SG914 ATOM 914 CD LYS 108 −9.896 1.574 −1.834 1.00 0.60 1SG 915 ATOM 915CE LYS 108 −10.778 0.323 −1.798 1.00 0.60 1SG 916 ATOM 916 NZ LYS 108−11.015 −0.173 −3.171 1.00 0.60 1SG 917 ATOM 917 C LYS 108 −6.677 4.552−0.970 1.00 0.60 1SG 918 ATOM 918 O LYS 108 −6.381 5.124 0.079 1.00 0.601SG 919 ATOM 919 N TYR 109 −6.452 5.105 −2.174 1.00 0.85 1SG 920 ATOM920 CA TYR 109 −5.752 6.349 −2.211 1.00 0.85 1SG 921 ATOM 921 CB TYR 109−4.559 6.356 −3.187 1.00 0.85 1SG 922 ATOM 922 CG TYR 109 −5.075 6.176−4.575 1.00 0.85 1SG 923 ATOM 923 CD1 TYR 109 −5.456 7.265 −5.326 1.000.85 1SG 924 ATOM 924 CD2 TYR 109 −5.177 4.920 −5.127 1.00 0.85 1SG 925ATOM 925 CE1 TYR 109 −5.930 7.103 −6.607 1.00 0.85 1SG 926 ATOM 926 CE2TYR 109 −5.651 4.751 −6.407 1.00 0.85 1SG 927 ATOM 927 CZ TYR 109 −6.0285.844 −7.149 1.00 0.85 1SG 928 ATOM 928 OH TYR 109 −6.514 5.675 −8.4631.00 0.85 1SG 929 ATOM 929 C TYR 109 −6.683 7.437 −2.620 1.00 0.85 1SG930 ATOM 930 O TYR 109 −7.515 7.277 −3.513 1.00 0.85 1SG 931 ATOM 931 NILE 110 −6.570 8.580 −1.923 1.00 0.95 1SG 932 ATOM 932 CA ILE 110 −7.3379.740 −2.250 1.00 0.95 1SG 933 ATOM 933 CB ILE 110 −8.349 10.110 −1.2091.00 0.95 1SG 934 ATOM 934 CG2 ILE 110 −9.028 11.400 −1.684 1.00 0.951SG 935 ATOM 935 CG1 ILE 110 −9.337 8.960 −0.958 1.00 0.95 1SG 936 ATOM936 CD1 ILE 110 −8.705 7.755 −0.263 1.00 0.95 1SG 937 ATOM 937 C ILE 110−6.344 10.853 −2.273 1.00 0.95 1SG 938 ATOM 938 O ILE 110 −5.402 10.861−1.483 1.00 0.95 1SG 939 ATOM 939 N THR 111 −6.505 11.821 −3.193 1.000.86 1SG 940 ATOM 940 CA THR 111 −5.550 12.887 −3.206 1.00 0.86 1SG 941ATOM 941 CB THR 111 −4.696 12.922 −4.439 1.00 0.86 1SG 942 ATOM 942 OG1THR 111 −3.657 13.878 −4.287 1.00 0.86 1SG 943 ATOM 943 CG2 THR 111−5.579 13.279 −5.647 1.00 0.86 1SG 944 ATOM 944 C THR 111 −6.294 14.177−3.140 1.00 0.86 1SG 945 ATOM 945 O THR 111 −7.383 14.309 −3.695 1.000.86 1SG 946 ATOM 946 N GLU 112 −5.722 15.170 −2.432 1.00 0.91 1SG 947ATOM 947 CA GLU 112 −6.381 16.439 −2.371 1.00 0.91 1SG 948 ATOM 948 CBGLU 112 −5.915 17.377 −1.244 1.00 0.91 1SG 949 ATOM 949 CG GLU 112−4.504 17.916 −1.472 1.00 0.91 1SG 950 ATOM 950 CD GLU 112 −4.261 19.110−0.559 1.00 0.91 1SG 951 ATOM 951 OE1 GLU 112 −4.501 18.984 0.671 1.000.91 1SG 952 ATOM 952 OE2 GLU 112 −3.831 20.171 −1.088 1.00 0.91 1SG 953ATOM 953 C GLU 112 −6.039 17.134 −3.646 1.00 0.91 1SG 954 ATOM 954 O GLU112 −5.383 16.572 −4.522 1.00 0.91 1SG 955 ATOM 955 N PRO 113 −6.48718.349 −3.769 1.00 1.07 1SG 956 ATOM 956 CA PRO 113 −6.199 19.065 −4.9811.00 1.07 1SG 957 ATOM 957 CD PRO 113 −7.809 18.670 −3.257 1.00 1.07 1SG958 ATOM 958 CB PRO 113 −7.262 20.155 −5.096 1.00 1.07 1SG 959 ATOM 959CG PRO 113 −8.455 19.579 −4.314 1.00 1.07 1SG 960 ATOM 960 C PRO 113−4.799 19.595 −4.996 1.00 1.07 1SG 961 ATOM 961 O PRO 113 −4.248 19.885−3.935 1.00 1.07 1SG 962 ATOM 962 N LEU 114 −4.212 19.704 −6.204 1.000.85 1SG 963 ATOM 963 CA LEU 114 −2.871 20.163 −6.427 1.00 0.85 1SG 964ATOM 964 CB LEU 114 −2.404 19.929 −7.878 1.00 0.85 1SG 965 ATOM 965 CGLEU 114 −0.969 20.404 −8.197 1.00 0.85 1SG 966 ATOM 966 CD2 LEU 1140.027 19.845 −7.171 1.00 0.85 1SG 967 ATOM 967 CD1 LEU 114 −0.863 21.931−8.351 1.00 0.85 1SG 968 ATOM 968 C LEU 114 −2.772 21.633 −6.134 1.000.85 1SG 969 ATOM 969 O LEU 114 −1.737 22.077 −5.638 1.00 0.85 1SG 970ATOM 970 N SER 115 −3.844 22.390 −6.446 1.00 0.36 1SG 971 ATOM 971 CASER 115 −3.869 23.828 −6.365 1.00 0.36 1SG 972 ATOM 972 CB SER 115−5.288 24.421 −6.410 1.00 0.36 1SG 973 ATOM 973 OG SER 115 −6.016 24.030−5.254 1.00 0.36 1SG 974 ATOM 974 C SER 115 −3.212 24.308 −5.113 1.000.36 1SG 975 ATOM 975 O SER 115 −3.489 23.832 −4.013 1.00 0.36 1SG 976ATOM 976 N LYS 116 −2.290 25.275 −5.283 1.00 0.21 1SG 977 ATOM 977 CALYS 116 −1.554 25.825 −4.188 1.00 0.21 1SG 978 ATOM 978 CB LYS 116−0.169 26.354 −4.601 1.00 0.21 1SG 979 ATOM 979 CG LYS 116 0.759 25.252−5.120 1.00 0.21 1SG 980 ATOM 980 CD LYS 116 1.989 25.774 −5.865 1.000.21 1SG 981 ATOM 981 CE LYS 116 2.907 24.662 −6.378 1.00 0.21 1SG 982ATOM 982 NZ LYS 116 4.042 25.244 −7.129 1.00 0.21 1SG 983 ATOM 983 C LYS116 −2.340 26.969 −3.644 1.00 0.21 1SG 984 ATOM 984 O LYS 116 −3.29127.438 −4.268 1.00 0.21 1SG 985 ATOM 985 N GLU 117 −1.966 27.437 −2.4381.00 0.47 1SG 986 ATOM 986 CA GLU 117 −2.667 28.531 −1.841 1.00 0.47 1SG987 ATOM 987 CB GLU 117 −3.248 28.210 −0.453 1.00 0.47 1SG 988 ATOM 988CG GLU 117 −4.415 27.222 −0.498 1.00 0.47 1SG 989 ATOM 989 CD GLU 117−3.862 25.857 −0.877 1.00 0.47 1SG 990 ATOM 990 OE1 GLU 117 −2.85525.431 −0.251 1.00 0.47 1SG 991 ATOM 991 OE2 GLU 117 −4.436 25.224−1.804 1.00 0.47 1SG 992 ATOM 992 C GLU 117 −1.697 29.652 −1.671 1.000.47 1SG 993 ATOM 993 O GLU 117 −0.497 29.435 −1.513 1.00 0.47 1SG 994ATOM 994 N GLU 118 −2.205 30.898 −1.723 1.00 0.70 1SG 995 ATOM 995 CAGLU 118 −1.345 32.029 −1.546 1.00 0.70 1SG 996 ATOM 996 CB GLU 118−1.883 33.322 −2.185 1.00 0.70 1SG 997 ATOM 997 CG GLU 118 −0.958 34.530−2.014 1.00 0.70 1SG 998 ATOM 998 CD GLU 118 0.182 34.405 −3.015 1.000.70 1SG 999 ATOM 999 OE1 GLU 118 0.191 33.405 −3.781 1.00 0.70 1SG 1000ATOM 1000 OE2 GLU 118 1.058 35.310 −3.029 1.00 0.70 1SG 1001 ATOM 1001 CGLU 118 −1.260 32.258 −0.075 1.00 0.70 1SG 1002 ATOM 1002 O GLU 118−2.278 32.324 0.614 1.00 0.70 1SG 1003 ATOM 1003 N ALA 119 −0.029 32.3660.453 1.00 0.64 1SG 1004 ATOM 1004 CA ALA 119 0.105 32.559 1.864 1.000.64 1SG 1005 ATOM 1005 CB ALA 119 0.342 31.252 2.638 1.00 0.64 1SG 1006ATOM 1006 C ALA 119 1.300 33.419 2.094 1.00 0.64 1SG 1007 ATOM 1007 OALA 119 1.618 34.301 1.297 1.00 0.64 1SG 1008 ATOM 1008 N GLY 120 1.98033.177 3.230 1.00 0.62 1SG 1009 ATOM 1009 CA GLY 120 3.147 33.924 3.5771.00 0.62 1SG 1010 ATOM 1010 C GLY 120 4.329 33.129 3.133 1.00 0.62 1SG1011 ATOM 1011 O GLY 120 4.304 32.485 2.086 1.00 0.62 1SG 1012 ATOM 1012N PHE 121 5.414 33.177 3.928 1.00 0.67 1SG 1013 ATOM 1013 CA PHE 1216.625 32.493 3.588 1.00 0.67 1SG 1014 ATOM 1014 CB PHE 121 7.808 32.8884.490 1.00 0.67 1SG 1015 ATOM 1015 CG PHE 121 8.086 34.329 4.238 1.000.67 1SG 1016 ATOM 1016 CD1 PHE 121 7.341 35.301 4.864 1.00 0.67 1SG1017 ATOM 1017 CD2 PHE 121 9.092 34.707 3.380 1.00 0.67 1SG 1018 ATOM1018 CE1 PHE 121 7.594 36.633 4.635 1.00 0.67 1SG 1019 ATOM 1019 CE2 PHE121 9.350 36.037 3.147 1.00 0.67 1SG 1020 ATOM 1020 CZ PHE 121 8.60037.002 3.774 1.00 0.67 1SG 1021 ATOM 1021 C PHE 121 6.442 31.005 3.6821.00 0.67 1SG 1022 ATOM 1022 O PHE 121 6.871 30.287 2.780 1.00 0.67 1SG1023 ATOM 1023 N PRO 122 5.827 30.493 4.718 1.00 0.49 1SG 1024 ATOM 1024CA PRO 122 5.730 29.060 4.818 1.00 0.49 1SG 1025 ATOM 1025 CD PRO 1225.903 31.114 6.029 1.00 0.49 1SG 1026 ATOM 1026 CB PRO 122 5.555 28.7386.302 1.00 0.49 1SG 1027 ATOM 1027 CG PRO 122 5.247 30.091 6.967 1.000.49 1SG 1028 ATOM 1028 C PRO 122 4.680 28.464 3.937 1.00 0.49 1SG 1029ATOM 1029 O PRO 122 3.497 28.567 4.260 1.00 0.49 1SG 1030 ATOM 1030 NILE 123 5.101 27.817 2.834 1.00 0.27 1SG 1031 ATOM 1031 CA ILE 123 4.20327.190 1.910 1.00 0.27 1SG 1032 ATOM 1032 CB ILE 123 4.881 26.851 0.6141.00 0.27 1SG 1033 ATOM 1033 CG2 ILE 123 3.862 26.123 −0.279 1.00 0.271SG 1034 ATOM 1034 CG1 ILE 123 5.473 28.116 −0.031 1.00 0.27 1SG 1035ATOM 1035 CD1 ILE 123 6.452 27.820 −1.167 1.00 0.27 1SG 1036 ATOM 1036 CILE 123 3.724 25.899 2.496 1.00 0.27 1SG 1037 ATOM 1037 O ILE 123 2.54025.569 2.431 1.00 0.27 1SG 1038 ATOM 1038 N ALA 124 4.657 25.149 3.1141.00 0.15 1SG 1039 ATOM 1039 CA ALA 124 4.393 23.825 3.595 1.00 0.15 1SG1040 ATOM 1040 CB ALA 124 5.629 23.163 4.227 1.00 0.15 1SG 1041 ATOM1041 C ALA 124 3.326 23.843 4.637 1.00 0.15 1SG 1042 ATOM 1042 O ALA 1242.424 23.007 4.617 1.00 0.15 1SG 1043 ATOM 1043 N TYR 125 3.381 24.8115.568 1.00 0.18 1SG 1044 ATOM 1044 CA TYR 125 2.432 24.812 6.644 1.000.18 1SG 1045 ATOM 1045 CB TYR 125 2.636 25.976 7.630 1.00 0.18 1SG 1046ATOM 1046 CG TYR 125 3.925 25.765 8.351 1.00 0.18 1SG 1047 ATOM 1047 CD1TYR 125 5.116 26.131 7.772 1.00 0.18 1SG 1048 ATOM 1048 CD2 TYR 1253.944 25.207 9.609 1.00 0.18 1SG 1049 ATOM 1049 CE1 TYR 125 6.308 25.9468.429 1.00 0.18 1SG 1050 ATOM 1050 CE2 TYR 125 5.133 25.017 10.275 1.000.18 1SG 1051 ATOM 1051 CZ TYR 125 6.317 25.388 9.684 1.00 0.18 1SG 1052ATOM 1052 OH TYR 125 7.539 25.195 10.363 1.00 0.18 1SG 1053 ATOM 1053 CTYR 125 1.044 24.929 6.096 1.00 0.18 1SG 1054 ATOM 1054 O TYR 125 0.12124.270 6.572 1.00 0.18 1SG 1055 ATOM 1055 N SER 126 0.840 25.790 5.0891.00 0.37 1SG 1056 ATOM 1056 CA SER 126 −0.483 25.928 4.553 1.00 0.371SG 1057 ATOM 1057 CB SER 126 −0.585 27.058 3.512 1.00 0.37 1SG 1058ATOM 1058 OG SER 126 0.247 26.776 2.396 1.00 0.37 1SG 1059 ATOM 1059 CSER 126 −0.874 24.646 3.885 1.00 0.37 1SG 1060 ATOM 1060 O SER 126−1.990 24.156 4.050 1.00 0.37 1SG 1061 ATOM 1061 N ILE 127 0.050 24.0473.117 1.00 0.52 1SG 1062 ATOM 1062 CA ILE 127 −0.312 22.856 2.405 1.000.52 1SG 1063 ATOM 1063 CB ILE 127 0.808 22.318 1.558 1.00 0.52 1SG 1064ATOM 1064 CG2 ILE 127 0.340 20.981 0.959 1.00 0.52 1SG 1065 ATOM 1065CG1 ILE 127 1.235 23.346 0.495 1.00 0.52 1SG 1066 ATOM 1066 CD1 ILE 1270.127 23.707 −0.494 1.00 0.52 1SG 1067 ATOM 1067 C ILE 127 −0.663 21.7943.394 1.00 0.52 1SG 1068 ATOM 1068 O ILE 127 −1.669 21.099 3.241 1.000.52 1SG 1069 ATOM 1069 N VAL 128 0.146 21.670 4.464 1.00 0.69 1SG 1070ATOM 1070 CA VAL 128 −0.087 20.607 5.391 1.00 0.69 1SG 1071 ATOM 1071 CBVAL 128 0.923 20.538 6.507 1.00 0.69 1SG 1072 ATOM 1072 CG1 VAL 1280.765 21.756 7.424 1.00 0.69 1SG 1073 ATOM 1073 CG2 VAL 128 0.750 19.1977.238 1.00 0.69 1SG 1074 ATOM 1074 C VAL 128 −1.449 20.778 5.952 1.000.69 1SG 1075 ATOM 1075 O VAL 128 −2.205 19.812 5.991 1.00 0.69 1SG 1076ATOM 1076 N VAL 129 −1.839 22.020 6.316 1.00 0.89 1SG 1077 ATOM 1077 CAVAL 129 −3.145 22.236 6.876 1.00 0.89 1SG 1078 ATOM 1078 CB VAL 129−3.381 23.638 7.349 1.00 0.89 1SG 1079 ATOM 1079 CG1 VAL 129 −2.17824.053 8.214 1.00 0.89 1SG 1080 ATOM 1080 CG2 VAL 129 −3.688 24.5446.151 1.00 0.89 1SG 1081 ATOM 1081 C VAL 129 −4.142 21.959 5.790 1.000.89 1SG 1082 ATOM 1082 O VAL 129 −3.795 21.428 4.739 1.00 0.89 1SG 1083ATOM 1083 N HIS 130 −5.434 22.280 6.018 1.00 1.04 1SG 1084 ATOM 1084 CAHIS 130 −6.499 22.020 5.073 1.00 1.04 1SG 1085 ATOM 1085 ND1 HIS 130−8.140 24.847 4.450 1.00 1.04 1SG 1086 ATOM 1086 CG HIS 130 −6.84924.399 4.282 1.00 1.04 1SG 1087 ATOM 1087 CB HIS 130 −6.496 22.996 3.8841.00 1.04 1SG 1088 ATOM 1088 NE2 HIS 130 −6.806 26.568 4.901 1.00 1.041SG 1089 ATOM 1089 CD2 HIS 130 −6.047 25.464 4.560 1.00 1.04 1SG 1090ATOM 1090 CE1 HIS 130 −8.055 26.149 4.819 1.00 1.04 1SG 1091 ATOM 1091 CHIS 130 −6.376 20.617 4.550 1.00 1.04 1SG 1092 ATOM 1092 O HIS 130−6.790 20.297 3.438 1.00 1.04 1SG 1093 ATOM 1093 N HIS 131 −5.799 19.7555.395 1.00 1.19 1SG 1094 ATOM 1094 CA HIS 131 −5.388 18.409 5.179 1.001.19 1SG 1095 ATOM 1095 ND1 HIS 131 −4.557 15.943 2.875 1.00 1.19 1SG1096 ATOM 1096 CG HIS 131 −3.964 16.904 3.663 1.00 1.19 1SG 1097 ATOM1097 CB HIS 131 −4.520 18.276 3.912 1.00 1.19 1SG 1098 ATOM 1098 NE2 HIS131 −2.661 15.060 3.629 1.00 1.19 1SG 1099 ATOM 1099 CD2 HIS 131 −2.80716.346 4.117 1.00 1.19 1SG 1100 ATOM 1100 CE1 HIS 131 −3.736 14.8622.889 1.00 1.19 1SG 1101 ATOM 1101 C HIS 131 −4.479 18.265 6.347 1.001.19 1SG 1102 ATOM 1102 O HIS 131 −3.845 17.233 6.553 1.00 1.19 1SG 1103ATOM 1103 N LYS 132 −4.492 19.351 7.149 1.00 1.20 1SG 1104 ATOM 1104 CALYS 132 −3.679 19.708 8.280 1.00 1.20 1SG 1105 ATOM 1105 CB LYS 132−4.387 20.783 9.113 1.00 1.20 1SG 1106 ATOM 1106 CG LYS 132 −3.54021.784 9.868 1.00 1.20 1SG 1107 ATOM 1107 CD LYS 132 −4.443 22.77010.616 1.00 1.20 1SG 1108 ATOM 1108 CE LYS 132 −4.320 24.227 10.220 1.001.20 1SG 1109 ATOM 1109 NZ LYS 132 −3.172 24.808 10.934 1.00 1.20 1SG1110 ATOM 1110 C LYS 132 −3.382 18.506 9.104 1.00 1.20 1SG 1111 ATOM1111 O LYS 132 −4.109 17.520 9.054 1.00 1.20 1SG 1112 ATOM 1112 N ILE133 −2.287 18.563 9.900 1.00 1.06 1SG 1113 ATOM 1113 CA ILE 133 −1.88717.422 10.675 1.00 1.06 1SG 1114 ATOM 1114 CB ILE 133 −0.442 17.49011.096 1.00 1.06 1SG 1115 ATOM 1115 CG2 ILE 133 −0.051 16.190 11.8261.00 1.06 1SG 1116 ATOM 1116 CG1 ILE 133 0.433 17.706 9.850 1.00 1.061SG 1117 ATOM 1117 CD1 ILE 133 1.893 18.027 10.177 1.00 1.06 1SG 1118ATOM 1118 C ILE 133 −2.760 17.361 11.892 1.00 1.06 1SG 1119 ATOM 1119 OILE 133 −2.312 17.146 13.017 1.00 1.06 1SG 1120 ATOM 1120 N GLU 134−4.063 17.572 11.668 1.00 1.20 1SG 1121 ATOM 1121 CA GLU 134 −5.09517.459 12.647 1.00 1.20 1SG 1122 ATOM 1122 CB GLU 134 −4.843 18.23713.942 1.00 1.20 1SG 1123 ATOM 1123 CG GLU 134 −5.931 17.973 14.982 1.001.20 1SG 1124 ATOM 1124 CD GLU 134 −5.513 18.655 16.268 1.00 1.20 1SG1125 ATOM 1125 OE1 GLU 134 −4.647 19.569 16.187 1.00 1.20 1SG 1126 ATOM1126 OE2 GLU 134 −6.048 18.276 17.340 1.00 1.20 1SG 1127 ATOM 1127 C GLU134 −6.258 18.090 11.984 1.00 1.20 1SG 1128 ATOM 1128 O GLU 134 −7.38517.601 12.049 1.00 1.20 1SG 1129 ATOM 1129 N MET 135 −5.984 19.20511.286 1.00 1.28 1SG 1130 ATOM 1130 CA MET 135 −7.042 19.802 10.550 1.001.28 1SG 1131 ATOM 1131 CB MET 135 −7.001 21.333 10.484 1.00 1.28 1SG1132 ATOM 1132 CG MET 135 −8.257 21.936 9.859 1.00 1.28 1SG 1133 ATOM1133 SD MET 135 −9.764 21.695 10.845 1.00 1.28 1SG 1134 ATOM 1134 CE MET135 −9.993 19.988 10.278 1.00 1.28 1SG 1135 ATOM 1135 C MET 135 −6.88819.270 9.173 1.00 1.28 1SG 1136 ATOM 1136 O MET 135 −6.826 19.998 8.1831.00 1.28 1SG 1137 ATOM 1137 N LEU 136 −6.902 17.930 9.090 1.00 0.96 1SG1138 ATOM 1138 CA LEU 136 −6.792 17.117 7.925 1.00 0.96 1SG 1139 ATOM1139 CB LEU 136 −6.800 15.592 8.191 1.00 0.96 1SG 1140 ATOM 1140 CG LEU136 −5.597 14.946 8.912 1.00 0.96 1SG 1141 ATOM 1141 CD2 LEU 136 −5.42315.483 10.342 1.00 0.96 1SG 1142 ATOM 1142 CD1 LEU 136 −4.326 14.9888.050 1.00 0.96 1SG 1143 ATOM 1143 C LEU 136 −8.022 17.349 7.117 1.000.96 1SG 1144 ATOM 1144 O LEU 136 −8.169 16.727 6.081 1.00 0.96 1SG 1145ATOM 1145 N ASP 137 −8.910 18.269 7.551 1.00 0.66 1SG 1146 ATOM 1146 CAASP 137 −10.289 18.473 7.222 1.00 0.66 1SG 1147 ATOM 1147 CB ASP 137−10.730 19.940 7.386 1.00 0.66 1SG 1148 ATOM 1148 CG ASP 137 −9.97620.778 6.354 1.00 0.66 1SG 1149 ATOM 1149 OD1 ASP 137 −8.807 20.4326.039 1.00 0.66 1SG 1150 ATOM 1150 OD2 ASP 137 −10.557 21.788 5.868 1.000.66 1SG 1151 ATOM 1151 C ASP 137 −10.644 18.085 5.820 1.00 0.66 1SG1152 ATOM 1152 O ASP 137 −11.740 17.560 5.629 1.00 0.66 1SG 1153 ATOM1153 N ARG 138 −9.811 18.339 4.791 1.00 0.54 1SG 1154 ATOM 1154 CA ARG138 −10.267 17.894 3.495 1.00 0.54 1SG 1155 ATOM 1155 CB ARG 138 −9.29818.222 2.347 1.00 0.54 1SG 1156 ATOM 1156 CG ARG 138 −9.108 19.717 2.0751.00 0.54 1SG 1157 ATOM 1157 CD ARG 138 −8.189 19.991 0.879 1.00 0.541SG 1158 ATOM 1158 NE ARG 138 −7.876 21.449 0.857 1.00 0.54 1SG 1159ATOM 1159 CZ ARG 138 −8.738 22.338 0.288 1.00 0.54 1SG 1160 ATOM 1160NH1 ARG 138 −9.949 21.916 −0.183 1.00 0.54 1SG 1161 ATOM 1161 NH2 ARG138 −8.386 23.656 0.197 1.00 0.54 1SG 1162 ATOM 1162 C ARG 138 −10.43916.395 3.536 1.00 0.54 1SG 1163 ATOM 1163 O ARG 138 −11.459 15.853 3.1061.00 0.54 1SG 1164 ATOM 1164 N LEU 139 −9.431 15.702 4.096 1.00 0.46 1SG1165 ATOM 1165 CA LEU 139 −9.362 14.282 4.320 1.00 0.46 1SG 1166 ATOM1166 CB LEU 139 −7.985 13.847 4.857 1.00 0.46 1SG 1167 ATOM 1167 CG LEU139 −7.697 12.335 4.820 1.00 0.46 1SG 1168 ATOM 1168 CD2 LEU 139 −8.73811.471 5.538 1.00 0.46 1SG 1169 ATOM 1169 CD1 LEU 139 −6.267 12.0585.303 1.00 0.46 1SG 1170 ATOM 1170 C LEU 139 −10.409 13.884 5.325 1.000.46 1SG 1171 ATOM 1171 O LEU 139 −11.077 12.865 5.155 1.00 0.46 1SG1172 ATOM 1172 N LEU 140 −10.598 14.671 6.406 1.00 0.61 1SG 1173 ATOM1173 CA LEU 140 −11.583 14.234 7.366 1.00 0.61 1SG 1174 ATOM 1174 CB LEU140 −11.821 15.140 8.586 1.00 0.61 1SG 1175 ATOM 1175 CG LEU 140 −10.72415.147 9.659 1.00 0.61 1SG 1176 ATOM 1176 CD2 LEU 140 −11.281 15.58711.021 1.00 0.61 1SG 1177 ATOM 1177 CD1 LEU 140 −9.518 15.970 9.234 1.000.61 1SG 1178 ATOM 1178 C LEU 140 −12.912 14.207 6.698 1.00 0.61 1SG1179 ATOM 1179 O LEU 140 −13.741 13.334 6.958 1.00 0.61 1SG 1180 ATOM1180 N ARG 141 −13.158 15.196 5.826 1.00 0.69 1SG 1181 ATOM 1181 CA ARG141 −14.416 15.238 5.149 1.00 0.69 1SG 1182 ATOM 1182 CB ARG 141 −14.53616.402 4.150 1.00 0.69 1SG 1183 ATOM 1183 CG ARG 141 −14.533 17.7784.820 1.00 0.69 1SG 1184 ATOM 1184 CD ARG 141 −14.827 18.927 3.850 1.000.69 1SG 1185 ATOM 1185 NE ARG 141 −16.252 18.814 3.425 1.00 0.69 1SG1186 ATOM 1186 CZ ARG 141 −16.791 19.726 2.562 1.00 0.69 1SG 1187 ATOM1187 NH1 ARG 141 −16.040 20.768 2.097 1.00 0.69 1SG 1188 ATOM 1188 NH2ARG 141 −18.086 19.589 2.155 1.00 0.69 1SG 1189 ATOM 1189 C ARG 141−14.534 13.977 4.364 1.00 0.69 1SG 1190 ATOM 1190 O ARG 141 −15.60213.368 4.314 1.00 0.69 1SG 1191 ATOM 1191 N ALA 142 −13.413 13.543 3.7591.00 0.48 1SG 1192 ATOM 1192 CA ALA 142 −13.400 12.364 2.948 1.00 0.481SG 1193 ATOM 1193 CB ALA 142 −11.999 12.041 2.392 1.00 0.48 1SG 1194ATOM 1194 C ALA 142 −13.820 11.204 3.784 1.00 0.48 1SG 1195 ATOM 1195 OALA 142 −14.623 10.385 3.337 1.00 0.48 1SG 1196 ATOM 1196 N ILE 143−13.324 11.106 5.032 1.00 0.46 1SG 1197 ATOM 1197 CA ILE 143 −13.6779.955 5.801 1.00 0.46 1SG 1198 ATOM 1198 CB ILE 143 −13.013 9.821 7.1331.00 0.46 1SG 1199 ATOM 1199 CG2 ILE 143 −13.630 10.847 8.102 1.00 0.461SG 1200 ATOM 1200 CG1 ILE 143 −13.202 8.359 7.577 1.00 0.46 1SG 1201ATOM 1201 CD1 ILE 143 −12.144 7.818 8.535 1.00 0.46 1SG 1202 ATOM 1202 CILE 143 −15.142 9.974 6.006 1.00 0.46 1SG 1203 ATOM 1203 O ILE 143−15.734 8.926 6.230 1.00 0.46 1SG 1204 ATOM 1204 N TYR 144 −15.76311.166 5.969 1.00 0.57 1SG 1205 ATOM 1205 CA TYR 144 −17.190 11.2946.070 1.00 0.57 1SG 1206 ATOM 1206 CB TYR 144 −17.699 12.740 6.111 1.000.57 1SG 1207 ATOM 1207 CG TYR 144 −17.527 13.196 7.506 1.00 0.57 1SG1208 ATOM 1208 CD1 TYR 144 −16.333 13.731 7.927 1.00 0.57 1SG 1209 ATOM1209 CD2 TYR 144 −18.568 13.071 8.391 1.00 0.57 1SG 1210 ATOM 1210 CE1TYR 144 −16.176 14.141 9.227 1.00 0.57 1SG 1211 ATOM 1211 CE2 TYR 144−18.410 13.483 9.692 1.00 0.57 1SG 1212 ATOM 1212 CZ TYR 144 −17.22014.018 10.114 1.00 0.57 1SG 1213 ATOM 1213 OH TYR 144 −17.069 14.43711.453 1.00 0.57 1SG 1214 ATOM 1214 C TYR 144 −17.858 10.666 4.895 1.000.57 1SG 1215 ATOM 1215 O TYR 144 −18.966 10.153 5.045 1.00 0.57 1SG1216 ATOM 1216 N MET 145 −17.202 10.679 3.710 1.00 0.55 1SG 1217 ATOM1217 CA MET 145 −17.802 10.136 2.522 1.00 0.55 1SG 1218 ATOM 1218 CB MET145 −16.849 10.139 1.303 1.00 0.55 1SG 1219 ATOM 1219 CG MET 145 −16.62311.560 0.746 1.00 0.55 1SG 1220 ATOM 1220 SD MET 145 −15.504 11.688−0.689 1.00 0.55 1SG 1221 ATOM 1221 CE MET 145 −15.835 13.430 −1.0881.00 0.55 1SG 1222 ATOM 1222 C MET 145 −18.205 8.737 2.856 1.00 0.55 1SG1223 ATOM 1223 O MET 145 −19.301 8.296 2.501 1.00 0.55 1SG 1224 ATOM1224 N PRO 146 −17.378 8.007 3.539 1.00 0.70 1SG 1225 ATOM 1225 CA PRO146 −17.871 6.771 4.062 1.00 0.70 1SG 1226 ATOM 1226 CD PRO 146 −15.9717.907 3.186 1.00 0.70 1SG 1227 ATOM 1227 CB PRO 146 −16.648 5.898 4.3581.00 0.70 1SG 1228 ATOM 1228 CG PRO 146 −15.433 6.826 4.141 1.00 0.701SG 1229 ATOM 1229 C PRO 146 −18.539 7.247 5.299 1.00 0.70 1SG 1230 ATOM1230 O PRO 146 −17.815 7.534 6.239 1.00 0.70 1SG 1231 ATOM 1231 N GLN147 −19.874 7.326 5.380 1.00 0.87 1SG 1232 ATOM 1232 CA GLN 147 −20.4247.905 6.572 1.00 0.87 1SG 1233 ATOM 1233 CB GLN 147 −21.962 8.039 6.5131.00 0.87 1SG 1234 ATOM 1234 CG GLN 147 −22.765 6.741 6.309 1.00 0.871SG 1235 ATOM 1235 CD GLN 147 −22.882 6.486 4.805 1.00 0.87 1SG 1236ATOM 1236 OE1 GLN 147 −23.412 7.305 4.051 1.00 0.87 1SG 1237 ATOM 1237NE2 GLN 147 −22.367 5.317 4.341 1.00 0.87 1SG 1238 ATOM 1238 C GLN 147−20.066 7.054 7.746 1.00 0.87 1SG 1239 ATOM 1239 O GLN 147 −20.707 6.0407.997 1.00 0.87 1SG 1240 ATOM 1240 N ASN 148 −19.019 7.412 8.515 1.000.73 1SG 1241 ATOM 1241 CA ASN 148 −18.657 6.585 9.618 1.00 0.73 1SG1242 ATOM 1242 CB ASN 148 −17.585 5.529 9.297 1.00 0.73 1SG 1243 ATOM1243 CG ASN 148 −17.777 4.444 10.362 1.00 0.73 1SG 1244 ATOM 1244 OD1ASN 148 −16.842 3.769 10.781 1.00 0.73 1SG 1245 ATOM 1245 ND2 ASN 148−19.050 4.263 10.796 1.00 0.73 1SG 1246 ATOM 1246 C ASN 148 −18.1397.472 10.698 1.00 0.73 1SG 1247 ATOM 1247 O ASN 148 −17.276 8.315 10.4771.00 0.73 1SG 1248 ATOM 1248 N PHE 149 −18.666 7.275 11.927 1.00 0.571SG 1249 ATOM 1249 CA PHE 149 −18.370 8.035 13.104 1.00 0.57 1SG 1250ATOM 1250 CB PHE 149 −19.385 7.802 14.249 1.00 0.57 1SG 1251 ATOM 1251CG PHE 149 −20.545 8.743 14.165 1.00 0.57 1SG 1252 ATOM 1252 CD1 PHE 149−21.627 8.586 13.328 1.00 0.57 1SG 1253 ATOM 1253 CD2 PHE 149 −20.5199.825 15.010 1.00 0.57 1SG 1254 ATOM 1254 CE1 PHE 149 −22.645 9.51713.346 1.00 0.57 1SG 1255 ATOM 1255 CE2 PHE 149 −21.525 10.755 15.0341.00 0.57 1SG 1256 ATOM 1256 CZ PHE 149 −22.598 10.595 14.196 1.00 0.571SG 1257 ATOM 1257 C PHE 149 −16.973 7.844 13.653 1.00 0.57 1SG 1258ATOM 1258 O PHE 149 −16.513 8.666 14.447 1.00 0.57 1SG 1259 ATOM 1259 NTYR 150 −16.249 6.740 13.370 1.00 0.60 1SG 1260 ATOM 1260 CA TYR 150−14.970 6.700 14.029 1.00 0.60 1SG 1261 ATOM 1261 CB TYR 150 −14.7525.456 14.921 1.00 0.60 1SG 1262 ATOM 1262 CG TYR 150 −15.870 5.36315.893 1.00 0.60 1SG 1263 ATOM 1263 CD1 TYR 150 −15.840 6.069 17.0731.00 0.60 1SG 1264 ATOM 1264 CD2 TYR 150 −16.956 4.572 15.601 1.00 0.601SG 1265 ATOM 1265 CE1 TYR 150 −16.890 5.963 17.954 1.00 0.60 1SG 1266ATOM 1266 CE2 TYR 150 −18.004 4.463 16.478 1.00 0.60 1SG 1267 ATOM 1267CZ TYR 150 −17.967 5.163 17.658 1.00 0.60 1SG 1268 ATOM 1268 OH TYR 150−19.035 5.064 18.575 1.00 0.60 1SG 1269 ATOM 1269 C TYR 150 −13.8706.621 13.013 1.00 0.60 1SG 1270 ATOM 1270 O TYR 150 −14.086 6.229 11.8691.00 0.60 1SG 1271 ATOM 1271 N CYS 151 −12.652 7.051 13.406 1.00 0.621SG 1272 ATOM 1272 CA CYS 151 −11.523 6.867 12.552 1.00 0.62 1SG 1273ATOM 1273 CB CYS 151 −11.402 7.872 11.384 1.00 0.62 1SG 1274 ATOM 1274SG CYS 151 −10.383 9.316 11.800 1.00 0.62 1SG 1275 ATOM 1275 C CYS 151−10.306 7.061 13.394 1.00 0.62 1SG 1276 ATOM 1276 O CYS 151 −10.3117.801 14.378 1.00 0.62 1SG 1277 ATOM 1277 N ILE 152 −9.211 6.384 13.0311.00 0.50 1SG 1278 ATOM 1278 CA ILE 152 −8.028 6.608 13.785 1.00 0.501SG 1279 ATOM 1279 CB ILE 152 −7.450 5.339 14.326 1.00 0.50 1SG 1280ATOM 1280 CG2 ILE 152 −6.124 5.675 15.024 1.00 0.50 1SG 1281 ATOM 1281CG1 ILE 152 −8.492 4.661 15.236 1.00 0.50 1SG 1282 ATOM 1282 CD1 ILE 152−9.024 5.574 16.343 1.00 0.50 1SG 1283 ATOM 1283 C ILE 152 −7.076 7.23412.830 1.00 0.50 1SG 1284 ATOM 1284 O ILE 152 −6.775 6.668 11.781 1.000.50 1SG 1285 ATOM 1285 N HIS 153 −6.577 8.440 13.144 1.00 0.29 1SG 1286ATOM 1286 CA HIS 153 −5.711 8.978 12.144 1.00 0.29 1SG 1287 ATOM 1287ND1 HIS 153 −7.874 11.933 11.693 1.00 0.29 1SG 1288 ATOM 1288 CG HIS 153−7.071 10.915 11.233 1.00 0.29 1SG 1289 ATOM 1289 CB HIS 153 −5.79110.492 11.887 1.00 0.29 1SG 1290 ATOM 1290 NE2 HIS 153 −8.848 11.1199.864 1.00 0.29 1SG 1291 ATOM 1291 CD2 HIS 153 −7.677 10.430 10.119 1.000.29 1SG 1292 ATOM 1292 CE1 HIS 153 −8.922 12.010 10.832 1.00 0.29 1SG1293 ATOM 1293 C HIS 153 −4.314 8.659 12.521 1.00 0.29 1SG 1294 ATOM1294 O HIS 153 −3.949 8.656 13.696 1.00 0.29 1SG 1295 ATOM 1295 N VAL154 −3.532 8.308 11.484 1.00 0.25 1SG 1296 ATOM 1296 CA VAL 154 −2.1388.026 11.603 1.00 0.25 1SG 1297 ATOM 1297 CB VAL 154 −1.808 6.580 11.3801.00 0.25 1SG 1298 ATOM 1298 CG1 VAL 154 −0.283 6.439 11.271 1.00 0.251SG 1299 ATOM 1299 CG2 VAL 154 −2.454 5.757 12.511 1.00 0.25 1SG 1300ATOM 1300 C VAL 154 −1.471 8.811 10.521 1.00 0.25 1SG 1301 ATOM 1301 OVAL 154 −1.958 8.890 9.398 1.00 0.25 1SG 1302 ATOM 1302 N ASP 155 −0.3299.440 10.830 1.00 0.31 1SG 1303 ATOM 1303 CA ASP 155 0.320 10.234 9.8331.00 0.31 1SG 1304 ATOM 1304 CB ASP 155 0.956 11.537 10.364 1.00 0.311SG 1305 ATOM 1305 CG ASP 155 1.134 12.558 9.247 1.00 0.31 1SG 1306 ATOM1306 OD1 ASP 155 1.979 12.343 8.339 1.00 0.31 1SG 1307 ATOM 1307 OD2 ASP155 0.412 13.590 9.295 1.00 0.31 1SG 1308 ATOM 1308 C ASP 155 1.4139.377 9.332 1.00 0.31 1SG 1309 ATOM 1309 O ASP 155 1.795 8.404 9.9781.00 0.31 1SG 1310 ATOM 1310 N ALA 156 1.947 9.741 8.161 1.00 0.26 1SG1311 ATOM 1311 CA ALA 156 2.988 9.001 7.523 1.00 0.26 1SG 1312 ATOM 1312CB ALA 156 3.433 9.654 6.208 1.00 0.26 1SG 1313 ATOM 1313 C ALA 1564.183 8.981 8.425 1.00 0.26 1SG 1314 ATOM 1314 O ALA 156 4.935 8.0098.461 1.00 0.26 1SG 1315 ATOM 1315 N LYS 157 4.393 10.082 9.161 1.000.30 1SG 1316 ATOM 1316 CA LYS 157 5.524 10.268 10.019 1.00 0.30 1SG1317 ATOM 1317 CB LYS 157 5.639 11.735 10.472 1.00 0.30 1SG 1318 ATOM1318 CG LYS 157 5.850 12.667 9.274 1.00 0.30 1SG 1319 ATOM 1319 CD LYS157 5.519 14.137 9.537 1.00 0.30 1SG 1320 ATOM 1320 CE LYS 157 5.44614.969 8.254 1.00 0.30 1SG 1321 ATOM 1321 NZ LYS 157 4.902 16.313 8.5491.00 0.30 1SG 1322 ATOM 1322 C LYS 157 5.456 9.366 11.216 1.00 0.30 1SG1323 ATOM 1323 O LYS 157 6.483 9.039 11.806 1.00 0.30 1SG 1324 ATOM 1324N SER 158 4.245 8.966 11.636 1.00 0.45 1SG 1325 ATOM 1325 CA SER 1584.129 8.160 12.817 1.00 0.45 1SG 1326 ATOM 1326 CB SER 158 2.735 8.24913.447 1.00 0.45 1SG 1327 ATOM 1327 OG SER 158 2.482 9.586 13.850 1.000.45 1SG 1328 ATOM 1328 C SER 158 4.395 6.721 12.501 1.00 0.45 1SG 1329ATOM 1329 O SER 158 4.262 6.267 11.367 1.00 0.45 1SG 1330 ATOM 1330 NGLU 159 4.820 5.966 13.532 1.00 0.60 1SG 1331 ATOM 1331 CA GLU 159 5.0524.559 13.404 1.00 0.60 1SG 1332 ATOM 1332 CB GLU 159 6.545 4.197 13.2911.00 0.60 1SG 1333 ATOM 1333 CG GLU 159 6.805 2.706 13.069 1.00 0.60 1SG1334 ATOM 1334 CD GLU 159 8.312 2.499 12.976 1.00 0.60 1SG 1335 ATOM1335 OE1 GLU 159 9.000 3.398 12.426 1.00 0.60 1SG 1336 ATOM 1336 OE2 GLU159 8.795 1.437 13.455 1.00 0.60 1SG 1337 ATOM 1337 C GLU 159 4.5573.982 14.682 1.00 0.60 1SG 1338 ATOM 1338 O GLU 159 4.937 4.438 15.7591.00 0.60 1SG 1339 ATOM 1339 N LYS 160 3.669 2.977 14.618 1.00 0.71 1SG1340 ATOM 1340 CA LYS 160 3.259 2.455 15.882 1.00 0.71 1SG 1341 ATOM1341 CB LYS 160 1.768 2.618 16.210 1.00 0.71 1SG 1342 ATOM 1342 CG LYS160 1.512 2.520 17.716 1.00 0.71 1SG 1343 ATOM 1343 CD LYS 160 0.1513.059 18.156 1.00 0.71 1SG 1344 ATOM 1344 CE LYS 160 0.045 3.299 19.6661.00 0.71 1SG 1345 ATOM 1345 NZ LYS 160 0.152 2.020 20.404 1.00 0.71 1SG1346 ATOM 1346 C LYS 160 3.625 1.009 15.927 1.00 0.71 1SG 1347 ATOM 1347O LYS 160 3.894 0.393 14.897 1.00 0.71 1SG 1348 ATOM 1348 N SER 1613.664 0.438 17.148 1.00 0.81 1SG 1349 ATOM 1349 CA SER 161 4.088 −0.92217.312 1.00 0.81 1SG 1350 ATOM 1350 CB SER 161 4.185 −1.367 18.784 1.000.81 1SG 1351 ATOM 1351 OG SER 161 5.181 −0.612 19.462 1.00 0.81 1SG1352 ATOM 1352 C SER 161 3.105 −1.814 16.639 1.00 0.81 1SG 1353 ATOM1353 O SER 161 2.002 −2.036 17.135 1.00 0.81 1SG 1354 ATOM 1354 N PHE162 3.477 −2.321 15.453 1.00 0.92 1SG 1355 ATOM 1355 CA PHE 162 2.606−3.200 14.742 1.00 0.92 1SG 1356 ATOM 1356 CB PHE 162 3.011 −3.36213.263 1.00 0.92 1SG 1357 ATOM 1357 CG PHE 162 4.415 −3.863 13.184 1.000.92 1SG 1358 ATOM 1358 CD1 PHE 162 5.470 −2.980 13.249 1.00 0.92 1SG1359 ATOM 1359 CD2 PHE 162 4.686 −5.204 13.040 1.00 0.92 1SG 1360 ATOM1360 CE1 PHE 162 6.770 −3.422 13.175 1.00 0.92 1SG 1361 ATOM 1361 CE2PHE 162 5.986 −5.651 12.966 1.00 0.92 1SG 1362 ATOM 1362 CZ PHE 1627.032 −4.763 13.034 1.00 0.92 1SG 1363 ATOM 1363 C PHE 162 2.529 −4.55115.382 1.00 0.92 1SG 1364 ATOM 1364 O PHE 162 1.431 −5.008 15.695 1.000.92 1SG 1365 ATOM 1365 N LEU 163 3.699 −5.162 15.687 1.00 0.79 1SG 1366ATOM 1366 CA LEU 163 3.782 −6.536 16.116 1.00 0.79 1SG 1367 ATOM 1367 CBLEU 163 3.428 −6.785 17.596 1.00 0.79 1SG 1368 ATOM 1368 CG LEU 1634.520 −6.337 18.591 1.00 0.79 1SG 1369 ATOM 1369 CD2 LEU 163 4.801−4.833 18.479 1.00 0.79 1SG 1370 ATOM 1370 CD1 LEU 163 5.794 −7.19318.460 1.00 0.79 1SG 1371 ATOM 1371 C LEU 163 2.898 −7.377 15.245 1.000.79 1SG 1372 ATOM 1372 O LEU 163 1.698 −7.508 15.474 1.00 0.79 1SG 1373ATOM 1373 N ALA 164 3.505 −8.010 14.223 1.00 0.48 1SG 1374 ATOM 1374 CAALA 164 2.795 −8.775 13.237 1.00 0.48 1SG 1375 ATOM 1375 CB ALA 1643.730 −9.472 12.233 1.00 0.48 1SG 1376 ATOM 1376 C ALA 164 2.003 −9.85213.903 1.00 0.48 1SG 1377 ATOM 1377 O ALA 164 0.898 −10.170 13.464 1.000.48 1SG 1378 ATOM 1378 N ALA 165 2.545 −10.442 14.984 1.00 0.32 1SG1379 ATOM 1379 CA ALA 165 1.866 −11.522 15.638 1.00 0.32 1SG 1380 ATOM1380 CB ALA 165 2.578 −11.980 16.922 1.00 0.32 1SG 1381 ATOM 1381 C ALA165 0.501 −11.057 16.024 1.00 0.32 1SG 1382 ATOM 1382 O ALA 165 −0.491−11.725 15.734 1.00 0.32 1SG 1383 ATOM 1383 N ALA 166 0.409 −9.87716.662 1.00 0.43 1SG 1384 ATOM 1384 CA ALA 166 −0.877 −9.406 17.079 1.000.43 1SG 1385 ATOM 1385 CB ALA 166 −0.976 −9.146 18.593 1.00 0.43 1SG1386 ATOM 1386 C ALA 166 −1.139 −8.112 16.386 1.00 0.43 1SG 1387 ATOM1387 O ALA 166 −0.780 −7.922 15.225 1.00 0.43 1SG 1388 ATOM 1388 N VAL167 −1.857 −7.204 17.070 1.00 0.50 1SG 1389 ATOM 1389 CA VAL 167 −2.105−5.913 16.505 1.00 0.50 1SG 1390 ATOM 1390 CB VAL 167 −3.196 −5.97515.474 1.00 0.50 1SG 1391 ATOM 1391 CG1 VAL 167 −4.409 −6.692 16.0941.00 0.50 1SG 1392 ATOM 1392 CG2 VAL 167 −3.495 −4.552 14.983 1.00 0.501SG 1393 ATOM 1393 C VAL 167 −2.492 −5.011 17.640 1.00 0.50 1SG 1394ATOM 1394 O VAL 167 −3.661 −4.869 17.985 1.00 0.50 1SG 1395 ATOM 1395 NGLY 168 −1.480 −4.391 18.272 1.00 0.30 1SG 1396 ATOM 1396 CA GLY 168−1.683 −3.543 19.409 1.00 0.30 1SG 1397 ATOM 1397 C GLY 168 −2.225−2.214 19.033 1.00 0.30 1SG 1398 ATOM 1398 O GLY 168 −2.970 −1.63719.819 1.00 0.30 1SG 1399 ATOM 1399 N ILE 169 −1.832 −1.636 17.880 1.000.13 1SG 1400 ATOM 1400 CA ILE 169 −2.406 −0.355 17.583 1.00 0.13 1SG1401 ATOM 1401 CB ILE 169 −2.001 0.220 16.267 1.00 0.13 1SG 1402 ATOM1402 CG2 ILE 169 −2.896 1.439 15.996 1.00 0.13 1SG 1403 ATOM 1403 CG1ILE 169 −0.503 0.519 16.207 1.00 0.13 1SG 1404 ATOM 1404 CD1 ILE 169−0.051 0.801 14.778 1.00 0.13 1SG 1405 ATOM 1405 C ILE 169 −3.870 −0.57917.469 1.00 0.13 1SG 1406 ATOM 1406 O ILE 169 −4.673 0.124 18.079 1.000.13 1SG 1407 ATOM 1407 N ALA 170 −4.256 −1.607 16.705 1.00 0.19 1SG1408 ATOM 1408 CA ALA 170 −5.650 −1.877 16.566 1.00 0.19 1SG 1409 ATOM1409 CB ALA 170 −5.950 −3.042 15.603 1.00 0.19 1SG 1410 ATOM 1410 C ALA170 −6.154 −2.250 17.916 1.00 0.19 1SG 1411 ATOM 1411 O ALA 170 −7.259−1.885 18.312 1.00 0.19 1SG 1412 ATOM 1412 N SER 171 −5.322 −2.97918.669 1.00 0.35 1SG 1413 ATOM 1413 CA SER 171 −5.736 −3.506 19.930 1.000.35 1SG 1414 ATOM 1414 CB SER 171 −4.607 −4.305 20.619 1.00 0.35 1SG1415 ATOM 1415 OG SER 171 −5.055 −4.854 21.847 1.00 0.35 1SG 1416 ATOM1416 C SER 171 −6.142 −2.376 20.823 1.00 0.35 1SG 1417 ATOM 1417 O SER171 −7.236 −2.396 21.382 1.00 0.35 1SG 1418 ATOM 1418 N CYS 172 −5.302−1.331 20.948 1.00 0.45 1SG 1419 ATOM 1419 CA CYS 172 −5.676 −0.27221.838 1.00 0.45 1SG 1420 ATOM 1420 CB CYS 172 −4.612 0.816 22.054 1.000.45 1SG 1421 ATOM 1421 SG CYS 172 −3.685 0.582 23.605 1.00 0.45 1SG1422 ATOM 1422 C CYS 172 −6.924 0.398 21.382 1.00 0.45 1SG 1423 ATOM1423 O CYS 172 −7.832 0.630 22.180 1.00 0.45 1SG 1424 ATOM 1424 N PHE173 −7.018 0.724 20.084 1.00 0.48 1SG 1425 ATOM 1425 CA PHE 173 −8.1711.452 19.655 1.00 0.48 1SG 1426 ATOM 1426 CB PHE 173 −8.095 1.941 18.1901.00 0.48 1SG 1427 ATOM 1427 CG PHE 173 −7.022 2.983 18.106 1.00 0.481SG 1428 ATOM 1428 CD1 PHE 173 −7.299 4.304 18.376 1.00 0.48 1SG 1429ATOM 1429 CD2 PHE 173 −5.725 2.642 17.769 1.00 0.48 1SG 1430 ATOM 1430CE1 PHE 173 −6.291 5.245 18.300 1.00 0.48 1SG 1431 ATOM 1431 CE2 PHE 173−4.714 3.576 17.690 1.00 0.48 1SG 1432 ATOM 1432 CZ PHE 173 −5.001 4.89517.953 1.00 0.48 1SG 1433 ATOM 1433 C PHE 173 −9.406 0.614 19.839 1.000.48 1SG 1434 ATOM 1434 O PHE 173 −10.454 1.121 20.239 1.00 0.48 1SG1435 ATOM 1435 N SER 174 −9.326 −0.699 19.545 1.00 0.41 1SG 1436 ATOM1436 CA SER 174 −10.500 −1.517 19.671 1.00 0.41 1SG 1437 ATOM 1437 CBSER 174 −10.320 −2.942 19.128 1.00 0.41 1SG 1438 ATOM 1438 OG SER 174−11.523 −3.680 19.283 1.00 0.41 1SG 1439 ATOM 1439 C SER 174 −10.886−1.625 21.117 1.00 0.41 1SG 1440 ATOM 1440 O SER 174 −12.066 −1.52221.454 1.00 0.41 1SG 1441 ATOM 1441 N ASN 175 −9.890 −1.814 22.003 1.000.39 1SG 1442 ATOM 1442 CA ASN 175 −10.142 −1.996 23.406 1.00 0.39 1SG1443 ATOM 1443 CB ASN 175 −8.878 −2.430 24.172 1.00 0.39 1SG 1444 ATOM1444 CG ASN 175 −8.599 −3.867 23.739 1.00 0.39 1SG 1445 ATOM 1445 OD1ASN 175 −9.511 −4.691 23.689 1.00 0.39 1SG 1446 ATOM 1446 ND2 ASN 175−7.336 −4.161 −23.327 1.00 0.39 1SG 1447 ATOM 1447 C ASN 175 −10.740−0.755 23.997 1.00 0.39 1SG 1448 ATOM 1448 O ASN 175 −11.596 −0.82524.881 1.00 0.39 1SG 1449 ATOM 1449 N VAL 176 −10.300 0.426 23.531 1.000.68 1SG 1450 ATOM 1450 CA VAL 176 −10.891 1.647 23.996 1.00 0.68 1SG1451 ATOM 1451 CB VAL 176 −10.022 2.839 23.706 1.00 0.68 1SG 1452 ATOM1452 CG1 VAL 176 −8.723 2.710 24.528 1.00 0.68 1SG 1453 ATOM 1453 CG2VAL 176 −9.782 2.918 22.185 1.00 0.68 1SG 1454 ATOM 1454 C VAL 176−12.166 1.823 23.214 1.00 0.68 1SG 1455 ATOM 1455 O VAL 176 −12.5492.927 22.848 1.00 0.68 1SG 1456 ATOM 1456 N PHE 177 −12.923 0.738 23.0171.00 1.02 1SG 1457 ATOM 1457 CA PHE 177 −14.061 0.696 22.145 1.00 1.021SG 1458 ATOM 1458 CB PHE 177 −14.759 −0.675 22.358 1.00 1.02 1SG 1459ATOM 1459 CG PHE 177 −15.714 −1.065 21.285 1.00 1.02 1SG 1460 ATOM 1460CD1 PHE 177 −16.995 −0.575 21.279 1.00 1.02 1SG 1461 ATOM 1461 CD2 PHE177 −15.355 −1.962 20.312 1.00 1.02 1SG 1462 ATOM 1462 CE1 PHE 177−17.893 −0.931 20.306 1.00 1.02 1SG 1463 ATOM 1463 CE2 PHE 177 −16.245−2.331 19.326 1.00 1.02 1SG 1464 ATOM 1464 CZ PHE 177 −17.520 −1.82219.323 1.00 1.02 1SG 1465 ATOM 1465 C PHE 177 −15.031 1.817 22.443 1.001.02 1SG 1466 ATOM 1466 O PHE 177 −15.117 2.754 21.651 1.00 1.02 1SG1467 ATOM 1467 N VAL 178 −15.742 1.822 23.597 1.00 1.02 1SG 1468 ATOM1468 CA VAL 178 −16.654 2.928 23.790 1.00 1.02 1SG 1469 ATOM 1469 CB VAL178 −17.618 3.193 22.661 1.00 1.02 1SG 1470 ATOM 1470 CG1 VAL 178−18.280 1.904 22.159 1.00 1.02 1SG 1471 ATOM 1471 CG2 VAL 178 −18.6734.161 23.216 1.00 1.02 1SG 1472 ATOM 1472 C VAL 178 −17.516 2.801 25.0091.00 1.02 1SG 1473 ATOM 1473 O VAL 178 −17.324 3.543 25.975 1.00 1.021SG 1474 ATOM 1474 N ALA 179 −18.507 1.880 24.967 1.00 0.78 1SG 1475ATOM 1475 CA ALA 179 −19.511 1.729 25.988 1.00 0.78 1SG 1476 ATOM 1476CB ALA 179 −20.678 0.818 25.564 1.00 0.78 1SG 1477 ATOM 1477 C ALA 179−18.916 1.156 27.231 1.00 0.78 1SG 1478 ATOM 1478 O ALA 179 −19.5890.467 28.001 1.00 0.78 1SG 1479 ATOM 1479 N SER 180 −17.623 1.418 27.4571.00 0.71 1SG 1480 ATOM 1480 CA SER 180 −16.996 1.027 28.669 1.00 0.711SG 1481 ATOM 1481 CB SER 180 −15.922 −0.053 28.475 1.00 0.71 1SG 1482ATOM 1482 OG SER 180 −14.916 0.398 27.583 1.00 0.71 1SG 1483 ATOM 1483 CSER 180 −16.337 2.254 29.202 1.00 0.71 1SG 1484 ATOM 1484 O SER 180−15.416 2.156 30.009 1.00 0.71 1SG 1485 ATOM 1485 N GLN 181 −16.8273.443 28.785 1.00 0.96 1SG 1486 ATOM 1486 CA GLN 181 −16.300 4.68929.274 1.00 0.96 1SG 1487 ATOM 1487 CB GLN 181 −16.026 4.695 30.800 1.000.96 1SG 1488 ATOM 1488 CG GLN 181 −15.272 5.926 31.319 1.00 0.96 1SG1489 ATOM 1489 CD GLN 181 −14.625 5.554 32.660 1.00 0.96 1SG 1490 ATOM1490 OE1 GLN 181 −13.943 4.532 32.767 1.00 0.96 1SG 1491 ATOM 1491 NE2GLN 181 −14.836 6.396 33.709 1.00 0.96 1SG 1492 ATOM 1492 C GLN 181−14.984 4.978 28.628 1.00 0.96 1SG 1493 ATOM 1493 O GLN 181 −14.5276.121 28.678 1.00 0.96 1SG 1494 ATOM 1494 N LEU 182 −14.318 3.973 28.0161.00 1.07 1SG 1495 ATOM 1495 CA LEU 182 −12.995 4.310 27.583 1.00 1.071SG 1496 ATOM 1496 CB LEU 182 −12.204 3.103 27.052 1.00 1.07 1SG 1497ATOM 1497 CG LEU 182 −11.728 2.162 28.176 1.00 1.07 1SG 1498 ATOM 1498CD2 LEU 182 −12.909 1.677 29.023 1.00 1.07 1SG 1499 ATOM 1499 CD1 LEU182 −10.656 2.822 29.056 1.00 1.07 1SG 1500 ATOM 1500 C LEU 182 −12.9485.406 26.558 1.00 1.07 1SG 1501 ATOM 1501 O LEU 182 −12.641 6.536 26.9191.00 1.07 1SG 1502 ATOM 1502 N GLU 183 −13.273 5.145 25.273 1.00 0.771SG 1503 ATOM 1503 CA GLU 183 −13.112 6.210 24.309 1.00 0.77 1SG 1504ATOM 1504 CB GLU 183 −12.881 5.754 22.852 1.00 0.77 1SG 1505 ATOM 1505CG GLU 183 −11.440 5.372 22.540 1.00 0.77 1SG 1506 ATOM 1506 CD GLU 183−10.528 6.430 23.105 1.00 0.77 1SG 1507 ATOM 1507 OE1 GLU 183 −10.9527.616 23.155 1.00 0.77 1SG 1508 ATOM 1508 OE2 GLU 183 −9.395 6.07023.501 1.00 0.77 1SG 1509 ATOM 1509 C GLU 183 −14.231 7.197 24.231 1.000.77 1SG 1510 ATOM 1510 O GLU 183 −14.017 8.404 24.346 1.00 0.77 1SG1511 ATOM 1511 N SER 184 −15.463 6.704 24.011 1.00 0.43 1SG 1512 ATOM1512 CA SER 184 −16.513 7.629 23.703 1.00 0.43 1SG 1513 ATOM 1513 CB SER184 −17.807 6.969 23.203 1.00 0.43 1SG 1514 ATOM 1514 OG SER 184 −18.7817.963 22.918 1.00 0.43 1SG 1515 ATOM 1515 C SER 184 −16.875 8.462 24.8791.00 0.43 1SG 1516 ATOM 1516 O SER 184 −17.026 9.676 24.759 1.00 0.431SG 1517 ATOM 1517 N VAL 185 −17.025 7.833 26.053 1.00 0.33 1SG 1518ATOM 1518 CA VAL 185 −17.519 8.578 27.166 1.00 0.33 1SG 1519 ATOM 1519CB VAL 185 −17.831 7.736 28.363 1.00 0.33 1SG 1520 ATOM 1520 CG1 VAL 185−18.279 8.679 29.497 1.00 0.33 1SG 1521 ATOM 1521 CG2 VAL 185 −18.9066.711 27.965 1.00 0.33 1SG 1522 ATOM 1522 C VAL 185 −16.561 9.647 27.5841.00 0.33 1SG 1523 ATOM 1523 O VAL 185 −16.974 10.775 27.855 1.00 0.331SG 1524 ATOM 1524 N VAL 186 −15.248 9.349 27.619 1.00 0.43 1SG 1525ATOM 1525 CA VAL 186 −14.361 10.338 28.157 1.00 0.43 1SG 1526 ATOM 1526CB VAL 186 −13.013 9.792 28.523 1.00 0.43 1SG 1527 ATOM 1527 CG1 VAL 186−12.345 9.212 27.275 1.00 0.43 1SG 1528 ATOM 1528 CG2 VAL 186 −12.20910.907 29.205 1.00 0.43 1SG 1529 ATOM 1529 C VAL 186 −14.208 11.48827.208 1.00 0.43 1SG 1530 ATOM 1530 O VAL 186 −13.473 11.449 26.222 1.000.43 1SG 1531 ATOM 1531 N TYR 187 −14.937 12.574 27.508 1.00 0.42 1SG1532 ATOM 1532 CA TYR 187 −14.905 13.777 26.739 1.00 0.42 1SG 1533 ATOM1533 CB TYR 187 −15.969 14.773 27.241 1.00 0.42 1SG 1534 ATOM 1534 CGTYR 187 −16.035 15.947 26.329 1.00 0.42 1SG 1535 ATOM 1535 CD1 TYR 187−16.837 15.913 25.210 1.00 0.42 1SG 1536 ATOM 1536 CD2 TYR 187 −15.30817.083 26.595 1.00 0.42 1SG 1537 ATOM 1537 CE1 TYR 187 −16.907 16.99424.364 1.00 0.42 1SG 1538 ATOM 1538 CE2 TYR 187 −15.374 18.167 25.7521.00 0.42 1SG 1539 ATOM 1539 CZ TYR 187 −16.173 18.123 24.635 1.00 0.421SG 1540 ATOM 1540 OH TYR 187 −16.241 19.235 23.769 1.00 0.42 1SG 1541ATOM 1541 C TYR 187 −13.557 14.396 26.941 1.00 0.42 1SG 1542 ATOM 1542 OTYR 187 −12.938 14.905 26.009 1.00 0.42 1SG 1543 ATOM 1543 N ALA 188−13.066 14.338 28.193 1.00 0.24 1SG 1544 ATOM 1544 CA ALA 188 −11.83814.960 28.579 1.00 0.24 1SG 1545 ATOM 1545 CB ALA 188 −11.536 14.81030.077 1.00 0.24 1SG 1546 ATOM 1546 C ALA 188 −10.713 14.349 27.829 1.000.24 1SG 1547 ATOM 1547 O ALA 188 −9.796 15.052 27.407 1.00 0.24 1SG1548 ATOM 1548 N SER 189 −10.727 13.019 27.629 1.00 0.28 1SG 1549 ATOM1549 CA SER 189 −9.573 12.536 26.948 1.00 0.28 1SG 1550 ATOM 1550 CB SER189 −9.239 11.038 27.122 1.00 0.28 1SG 1551 ATOM 1551 OG SER 189 −9.98910.228 26.231 1.00 0.28 1SG 1552 ATOM 1552 C SER 189 −9.780 12.81925.511 1.00 0.28 1SG 1553 ATOM 1553 O SER 189 −10.685 12.292 24.863 1.000.28 1SG 1554 ATOM 1554 N TRP 190 −8.956 13.739 24.998 1.00 0.46 1SG1555 ATOM 1555 CA TRP 190 −8.994 14.025 23.610 1.00 0.46 1SG 1556 ATOM1556 CB TRP 190 −7.918 15.099 23.319 1.00 0.46 1SG 1557 ATOM 1557 CG TRP190 −7.801 15.788 21.971 1.00 0.46 1SG 1558 ATOM 1558 CD2 TRP 190 −8.48716.999 21.603 1.00 0.46 1SG 1559 ATOM 1559 CD1 TRP 190 −6.986 15.48820.925 1.00 0.46 1SG 1560 ATOM 1560 NE1 TRP 190 −7.118 16.422 19.9281.00 0.46 1SG 1561 ATOM 1561 CE2 TRP 190 −8.036 17.362 20.332 1.00 0.461SG 1562 ATOM 1562 CE3 TRP 190 −9.404 17.758 22.270 1.00 0.46 1SG 1563ATOM 1563 CZ2 TRP 190 −8.497 18.488 19.710 1.00 0.46 1SG 1564 ATOM 1564CZ3 TRP 190 −9.874 18.887 21.634 1.00 0.46 1SG 1565 ATOM 1565 CH2 TRP190 −9.430 19.247 20.378 1.00 0.46 1SG 1566 ATOM 1566 C TRP 190 −8.61912.695 23.055 1.00 0.46 1SG 1567 ATOM 1567 O TRP 190 −9.370 12.06522.316 1.00 0.46 1SG 1568 ATOM 1568 N SER 191 −7.471 12.167 23.509 1.000.70 1SG 1569 ATOM 1569 CA SER 191 −7.056 10.897 23.010 1.00 0.70 1SG1570 ATOM 1570 CB SER 191 −5.608 10.891 22.502 1.00 0.70 1SG 1571 ATOM1571 OG SER 191 −5.405 11.927 21.554 1.00 0.70 1SG 1572 ATOM 1572 C SER191 −7.043 9.957 24.163 1.00 0.70 1SG 1573 ATOM 1573 O SER 191 −6.0579.899 24.894 1.00 0.70 1SG 1574 ATOM 1574 N ARG 192 −8.121 9.187 24.3761.00 0.88 1SG 1575 ATOM 1575 CA ARG 192 −7.980 8.272 25.460 1.00 0.881SG 1576 ATOM 1576 CB ARG 192 −9.257 7.500 25.834 1.00 0.88 1SG 1577ATOM 1577 CG ARG 192 −9.276 7.029 27.297 1.00 0.88 1SG 1578 ATOM 1578 CDARG 192 −7.996 7.328 28.092 1.00 0.88 1SG 1579 ATOM 1579 NE ARG 192−8.178 8.646 28.773 1.00 0.88 1SG 1580 ATOM 1580 CZ ARG 192 −8.812 8.72329.980 1.00 0.88 1SG 1581 ATOM 1581 NH1 ARG 192 −9.290 7.585 30.572 1.000.88 1SG 1582 ATOM 1582 NH2 ARG 192 −8.958 9.925 30.606 1.00 0.88 1SG1583 ATOM 1583 C ARG 192 −6.946 7.301 24.990 1.00 0.88 1SG 1584 ATOM1584 O ARG 192 −6.124 6.824 25.773 1.00 0.88 1SG 1585 ATOM 1585 N VAL193 −6.955 6.979 23.678 1.00 0.78 1SG 1586 ATOM 1586 CA VAL 193 −5.9316.090 23.225 1.00 0.78 1SG 1587 ATOM 1587 CB VAL 193 −6.396 4.838 22.5191.00 0.78 1SG 1588 ATOM 1588 CG1 VAL 193 −7.074 5.180 21.187 1.00 0.781SG 1589 ATOM 1589 CG2 VAL 193 −5.183 3.905 22.362 1.00 0.78 1SG 1590ATOM 1590 C VAL 193 −4.986 6.867 22.375 1.00 0.78 1SG 1591 ATOM 1591 OVAL 193 −5.233 7.199 21.212 1.00 0.78 1SG 1592 ATOM 1592 N GLN 194−3.851 7.172 23.018 1.00 0.63 1SG 1593 ATOM 1593 CA GLN 194 −2.765 7.96522.553 1.00 0.63 1SG 1594 ATOM 1594 CB GLN 194 −2.564 9.133 23.537 1.000.63 1SG 1595 ATOM 1595 CG GLN 194 −2.111 8.706 24.940 1.00 0.63 1SG1596 ATOM 1596 CD GLN 194 −0.586 8.681 24.977 1.00 0.63 1SG 1597 ATOM1597 OE1 GLN 194 0.080 9.622 24.547 1.00 0.63 1SG 1598 ATOM 1598 NE2 GLN194 −0.014 7.577 25.524 1.00 0.63 1SG 1599 ATOM 1599 C GLN 194 −1.5697.068 22.684 1.00 0.63 1SG 1600 ATOM 1600 O GLN 194 −1.494 6.300 23.6391.00 0.63 1SG 1601 ATOM 1601 N ALA 195 −0.625 7.089 21.719 1.00 0.48 1SG1602 ATOM 1602 CA ALA 195 0.531 6.240 21.829 1.00 0.48 1SG 1603 ATOM1603 CB ALA 195 1.405 6.262 20.565 1.00 0.48 1SG 1604 ATOM 1604 C ALA195 1.428 6.568 23.023 1.00 0.48 1SG 1605 ATOM 1605 O ALA 195 1.3975.820 23.998 1.00 0.48 1SG 1606 ATOM 1606 N ASP 196 2.217 7.690 23.0181.00 0.46 1SG 1607 ATOM 1607 CA ASP 196 3.107 8.035 24.126 1.00 0.46 1SG1608 ATOM 1608 CB ASP 196 3.858 6.813 24.694 1.00 0.46 1SG 1609 ATOM1609 CG ASP 196 4.624 7.219 25.945 1.00 0.46 1SG 1610 ATOM 1610 OD1 ASP196 4.524 8.407 26.346 1.00 0.46 1SG 1611 ATOM 1611 OD2 ASP 196 5.3236.337 26.519 1.00 0.46 1SG 1612 ATOM 1612 C ASP 196 4.180 9.021 23.6781.00 0.46 1SG 1613 ATOM 1613 O ASP 196 4.875 8.782 22.690 1.00 0.46 1SG1614 ATOM 1614 N LEU 197 4.347 10.161 24.406 1.00 0.64 1SG 1615 ATOM1615 CA LEU 197 5.324 11.191 24.101 1.00 0.64 1SG 1616 ATOM 1616 CB LEU197 5.025 12.551 24.756 1.00 0.64 1SG 1617 ATOM 1617 CG LEU 197 3.72813.222 24.277 1.00 0.64 1SG 1618 ATOM 1618 CD2 LEU 197 3.766 14.72924.565 1.00 0.64 1SG 1619 ATOM 1619 CD1 LEU 197 2.478 12.504 24.813 1.000.64 1SG 1620 ATOM 1620 C LEU 197 6.717 10.846 24.523 1.00 0.64 1SG 1621ATOM 1621 O LEU 197 7.661 11.007 23.750 1.00 0.64 1SG 1622 ATOM 1622 NASN 198 6.893 10.378 25.774 1.00 0.61 1SG 1623 ATOM 1623 CA ASN 1988.226 10.139 26.250 1.00 0.61 1SG 1624 ATOM 1624 CB ASN 198 8.457 10.65027.677 1.00 0.61 1SG 1625 ATOM 1625 CG ASN 198 9.960 10.744 27.869 1.000.61 1SG 1626 ATOM 1626 OD1 ASN 198 10.643 11.528 27.211 1.00 0.61 1SG1627 ATOM 1627 ND2 ASN 198 10.496 9.915 28.802 1.00 0.61 1SG 1628 ATOM1628 C ASN 198 8.431 8.667 26.268 1.00 0.61 1SG 1629 ATOM 1629 O ASN 1988.506 8.039 27.322 1.00 0.61 1SG 1630 ATOM 1630 N CYS 199 8.536 8.10425.059 1.00 0.53 1SG 1631 ATOM 1631 CA CYS 199 8.686 6.708 24.804 1.000.53 1SG 1632 ATOM 1632 CB CYS 199 8.506 6.347 23.324 1.00 0.53 1SG 1633ATOM 1633 SG CYS 199 6.815 6.638 22.722 1.00 0.53 1SG 1634 ATOM 1634 CCYS 199 10.047 6.236 25.193 1.00 0.53 1SG 1635 ATOM 1635 O CYS 19910.242 5.032 25.339 1.00 0.53 1SG 1636 ATOM 1636 N MET 200 11.017 7.16425.327 1.00 0.58 1SG 1637 ATOM 1637 CA MET 200 12.401 6.840 25.547 1.000.58 1SG 1638 ATOM 1638 CB MET 200 13.269 8.029 25.970. 1.00 0.58 1SG1639 ATOM 1639 CG MET 200 14.752 7.728 25.786 1.00 0.58 1SG 1640 ATOM1640 SD MET 200 15.815 9.197 25.848 1.00 0.58 1SG 1641 ATOM 1641 CE MET200 15.256 9.883 24.256 1.00 0.58 1SG 1642 ATOM 1642 C MET 200 12.6015.729 26.522 1.00 0.58 1SG 1643 ATOM 1643 O MET 200 11.928 5.632 27.5471.00 0.58 1SG 1644 ATOM 1644 N GLN 201 13.549 4.834 26.168 1.00 0.47 1SG1645 ATOM 1645 CA GLN 201 13.910 3.644 26.893 1.00 0.47 1SG 1646 ATOM1646 CB GLN 201 15.056 2.896 26.183 1.00 0.47 1SG 1647 ATOM 1647 CG GLN201 14.761 2.470 24.742 1.00 0.47 1SG 1648 ATOM 1648 CD GLN 201 14.4120.990 24.729 1.00 0.47 1SG 1649 ATOM 1649 OE1 GLN 201 14.583 0.31723.712 1.00 0.47 1SG 1650 ATOM 1650 NE2 GLN 201 13.926 0.463 25.884 1.000.47 1SG 1651 ATOM 1651 C GLN 201 14.455 3.987 28.248 1.00 0.47 1SG 1652ATOM 1652 O GLN 201 13.902 3.578 29.268 1.00 0.47 1SG 1653 ATOM 1653 NASP 202 15.552 4.772 28.278 1.00 0.28 1SG 1654 ATOM 1654 CA ASP 20216.228 5.111 29.501 1.00 0.28 1SG 1655 ATOM 1655 CB ASP 202 17.542 5.88629.272 1.00 0.28 1SG 1656 ATOM 1656 CG ASP 202 18.608 4.945 28.721 1.000.28 1SG 1657 ATOM 1657 OD1 ASP 202 18.466 3.706 28.899 1.00 0.28 1SG1658 ATOM 1658 OD2 ASP 202 19.587 5.463 28.118 1.00 0.28 1SG 1659 ATOM1659 C ASP 202 15.344 6.002 30.292 1.00 0.28 1SG 1660 ATOM 1660 O ASP202 15.257 5.908 31.518 1.00 0.28 1SG 1661 ATOM 1661 N LEU 203 14.6226.872 29.573 1.00 0.41 1SG 1662 ATOM 1662 CA LEU 203 13.843 7.876 30.2081.00 0.41 1SG 1663 ATOM 1663 CB LEU 203 13.103 8.801 29.223 1.00 0.411SG 1664 ATOM 1664 CG LEU 203 14.064 9.626 28.338 1.00 0.41 1SG 1665ATOM 1665 CD2 LEU 203 15.219 10.228 29.162 1.00 0.41 1SG 1666 ATOM 1666CD1 LEU 203 13.304 10.665 27.496 1.00 0.41 1SG 1667 ATOM 1667 C LEU 20312.867 7.207 31.090 1.00 0.41 1SG 1668 ATOM 1668 O LEU 203 12.400 7.81032.053 1.00 0.41 1SG 1669 ATOM 1669 N TYR 204 12.495 5.964 30.738 1.000.76 1SG 1670 ATOM 1670 CA TYR 204 11.573 5.224 31.536 1.00 0.76 1SG1671 ATOM 1671 CB TYR 204 11.836 5.348 33.059 1.00 0.76 1SG 1672 ATOM1672 CG TYR 204 10.989 4.453 33.905 1.00 0.76 1SG 1673 ATOM 1673 CD1 TYR204 11.430 3.194 34.243 1.00 0.76 1SG 1674 ATOM 1674 CD2 TYR 204 9.7754.872 34.399 1.00 0.76 1SG 1675 ATOM 1675 CE1 TYR 204 10.664 2.37335.035 1.00 0.76 1SG 1676 ATOM 1676 CE2 TYR 204 9.004 4.058 35.190 1.000.76 1SG 1677 ATOM 1677 CZ TYR 204 9.450 2.801 35.511 1.00 0.76 1SG 1678ATOM 1678 OH TYR 204 8.665 1.960 36.327 1.00 0.76 1SG 1679 ATOM 1679 CTYR 204 10.261 5.787 31.143 1.00 0.76 1SG 1680 ATOM 1680 O TYR 204 9.8945.683 29.974 1.00 0.76 1SG 1681 ATOM 1681 N GLN 205 9.563 6.451 32.0861.00 0.99 1SG 1682 ATOM 1682 CA GLN 205 8.245 6.939 31.833 1.00 0.99 1SG1683 ATOM 1683 CB GLN 205 8.079 7.666 30.481 1.00 0.99 1SG 1684 ATOM1684 CG GLN 205 6.797 8.501 30.372 1.00 0.99 1SG 1685 ATOM 1685 CD GLN205 5.591 7.588 30.542 1.00 0.99 1SG 1686 ATOM 1686 OE1 GLN 205 5.5006.531 29.920 1.00 0.99 1SG 1687 ATOM 1687 NE2 GLN 205 4.644 7.997 31.4291.00 0.99 1SG 1688 ATOM 1688 C GLN 205 7.438 5.691 31.830 1.00 0.99 1SG1689 ATOM 1689 O GLN 205 6.759 5.356 32.798 1.00 0.99 1SG 1690 ATOM 1690N MET 206 7.509 4.951 30.716 1.00 0.80 1SG 1691 ATOM 1691 CA MET 2066.859 3.686 30.676 1.00 0.80 1SG 1692 ATOM 1692 CB MET 206 6.402 3.27129.269 1.00 0.80 1SG 1693 ATOM 1693 CG MET 206 5.705 1.909 29.237 1.000.80 1SG 1694 ATOM 1694 SD MET 206 5.194 1.352 27.584 1.00 0.80 1SG 1695ATOM 1695 CE MET 206 4.292 −0.101 28.190 1.00 0.80 1SG 1696 ATOM 1696 CMET 206 7.863 2.673 31.113 1.00 0.80 1SG 1697 ATOM 1697 O MET 206 8.9902.649 30.621 1.00 0.80 1SG 1698 ATOM 1698 N ASN 207 7.486 1.835 32.0961.00 0.38 1SG 1699 ATOM 1699 CA ASN 207 8.347 0.759 32.473 1.00 0.38 1SG1700 ATOM 1700 CB ASN 207 8.443 0.483 33.981 1.00 0.38 1SG 1701 ATOM1701 CG ASN 207 9.396 −0.695 34.161 1.00 0.38 1SG 1702 ATOM 1702 OD1 ASN207 8.973 −1.846 34.083 1.00 0.38 1SG 1703 ATOM 1703 ND2 ASN 207 10.706−0.414 34.390 1.00 0.38 1SG 1704 ATOM 1704 C ASN 207 7.743 −0.443 31.8411.00 0.38 1SG 1705 ATOM 1705 O ASN 207 6.528 −0.624 31.858 1.00 0.38 1SG1706 ATOM 1706 N ALA 208 8.583 −1.294 31.238 1.00 0.18 1SG 1707 ATOM1707 CA ALA 208 8.031 −2.405 30.532 1.00 0.18 1SG 1708 ATOM 1708 CB ALA208 9.096 −3.219 29.782 1.00 0.18 1SG 1709 ATOM 1709 C ALA 208 7.335−3.349 31.461 1.00 0.18 1SG 1710 ATOM 1710 O ALA 208 6.186 −3.718 31.2271.00 0.18 1SG 1711 ATOM 1711 N GLY 209 8.004 −3.755 32.556 1.00 0.30 1SG1712 ATOM 1712 CA GLY 209 7.448 −4.814 33.349 1.00 0.30 1SG 1713 ATOM1713 C GLY 209 6.147 −4.474 34.011 1.00 0.30 1SG 1714 ATOM 1714 O GLY209 5.105 −5.019 33.654 1.00 0.30 1SG 1715 ATOM 1715 N TRP 210 6.167−3.557 34.995 1.00 0.53 1SG 1716 ATOM 1716 CA TRP 210 4.968 −3.32235.751 1.00 0.53 1SG 1717 ATOM 1717 CB TRP 210 5.255 −2.721 37.140 1.000.53 1SG 1718 ATOM 1718 CG TRP 210 4.087 −2.788 38.096 1.00 0.53 1SG1719 ATOM 1719 CD2 TRP 210 3.892 −1.905 39.212 1.00 0.53 1SG 1720 ATOM1720 CD1 TRP 210 3.036 −3.657 38.104 1.00 0.53 1SG 1721 ATOM 1721 NE1TRP 210 2.204 −3.380 39.163 1.00 0.53 1SG 1722 ATOM 1722 CE2 TRP 2102.718 −2.302 39.852 1.00 0.53 1SG 1723 ATOM 1723 CE3 TRP 210 4.631−0.851 39.668 1.00 0.53 1SG 1724 ATOM 1724 CZ2 TRP 210 2.263 −1.64840.961 1.00 0.53 1SG 1725 ATOM 1725 CZ3 TRP 210 4.169 −0.193 40.787 1.000.53 1SG 1726 ATOM 1726 CH2 TRP 210 3.008 −0.585 41.421 1.00 0.53 1SG1727 ATOM 1727 C TRP 210 4.090 −2.353 35.032 1.00 0.53 1SG 1728 ATOM1728 O TRP 210 2.872 −2.515 34.960 1.00 0.53 1SG 1729 ATOM 1729 N LYS211 4.729 −1.323 34.459 1.00 0.65 1SG 1730 ATOM 1730 CA LYS 211 4.091−0.183 33.877 1.00 0.65 1SG 1731 ATOM 1731 CB LYS 211 5.077 0.953 33.5641.00 0.65 1SG 1732 ATOM 1732 CG LYS 211 5.792 1.490 34.807 1.00 0.65 1SG1733 ATOM 1733 CD LYS 211 4.842 2.042 35.872 1.00 0.65 1SG 1734 ATOM1734 CE LYS 211 5.557 2.585 37.111 1.00 0.65 1SG 1735 ATOM 1735 NZ LYS211 4.564 3.094 38.084 1.00 0.65 1SG 1736 ATOM 1736 C LYS 211 3.326−0.504 32.632 1.00 0.65 1SG 1737 ATOM 1737 O LYS 211 2.417 0.251 32.2891.00 0.65 1SG 1738 ATOM 1738 N TYR 212 3.660 −1.604 31.921 1.00 0.65 1SG1739 ATOM 1739 CA TYR 212 3.056 −1.863 30.640 1.00 0.65 1SG 1740 ATOM1740 CB TYR 212 3.467 −3.217 30.007 1.00 0.65 1SG 1741 ATOM 1741 CG TYR212 2.702 −4.352 30.609 1.00 0.65 1SG 1742 ATOM 1742 CD1 TYR 212 1.482−4.709 30.077 1.00 0.65 1SG 1743 ATOM 1743 CD2 TYR 212 3.186 −5.06331.684 1.00 0.65 1SG 1744 ATOM 1744 CE1 TYR 212 0.753 −5.749 30.602 1.000.65 1SG 1745 ATOM 1745 CE2 TYR 212 2.462 −6.106 32.215 1.00 0.65 1SG1746 ATOM 1746 CZ TYR 212 1.245 −6.450 31.675 1.00 0.65 1SG 1747 ATOM1747 OH TYR 212 0.501 −7.518 32.218 1.00 0.65 1SG 1748 ATOM 1748 C TYR212 1.564 −1.852 30.785 1.00 0.65 1SG 1749 ATOM 1749 O TYR 212 0.865−1.289 29.944 1.00 0.65 1SG 1750 ATOM 1750 N LEU 213 1.036 −2.457 31.8651.00 0.62 1SG 1751 ATOM 1751 CA LEU 213 −0.386 −2.471 32.050 1.00 0.621SG 1752 ATOM 1752 CB LEU 213 −0.785 −3.182 33.355 1.00 0.62 1SG 1753ATOM 1753 CG LEU 213 −2.302 −3.216 33.625 1.00 0.62 1SG 1754 ATOM 1754CD2 LEU 213 −2.607 −3.594 35.084 1.00 0.62 1SG 1755 ATOM 1755 CD1 LEU213 −3.035 −4.109 32.611 1.00 0.62 1SG 1756 ATOM 1756 C LEU 213 −0.860−1.059 32.182 1.00 0.62 1SG 1757 ATOM 1757 O LEU 213 −1.744 −0.62431.446 1.00 0.62 1SG 1758 ATOM 1758 N ILE 214 −0.262 −0.288 33.115 1.000.56 1SG 1759 ATOM 1759 CA ILE 214 −0.700 1.065 33.278 1.00 0.56 1SG1760 ATOM 1760 CB ILE 214 −0.625 1.552 34.701 1.00 0.56 1SG 1761 ATOM1761 CG2 ILE 214 −1.605 0.709 35.535 1.00 0.56 1SG 1762 ATOM 1762 CG1ILE 214 0.820 1.521 35.226 1.00 0.56 1SG 1763 ATOM 1763 CD1 ILE 2141.004 2.290 36.535 1.00 0.56 1SG 1764 ATOM 1764 C ILE 214 0.196 1.90832.441 1.00 0.56 1SG 1765 ATOM 1765 O ILE 214 0.727 2.927 32.881 1.000.56 1SG 1766 ATOM 1766 N ASN 215 0.346 1.506 31.172 1.00 0.44 1SG 1767ATOM 1767 CA ASN 215 1.203 2.211 30.278 1.00 0.44 1SG 1768 ATOM 1768 CBASN 215 1.290 1.533 28.902 1.00 0.44 1SG 1769 ATOM 1769 CG ASN 215−0.106 1.493 28.295 1.00 0.44 1SG 1770 ATOM 1770 OD1 ASN 215 −1.0831.139 28.955 1.00 0.44 1SG 1771 ATOM 1771 ND2 ASN 215 −0.203 1.86526.991 1.00 0.44 1SG 1772 ATOM 1772 C ASN 215 0.633 3.572 30.084 1.000.44 1SG 1773 ATOM 1773 O ASN 215 1.367 4.546 29.923 1.00 0.44 1SG 1774ATOM 1774 N LEU 216 −0.708 3.672 30.119 1.00 0.34 1SG 1775 ATOM 1775 CALEU 216 −1.324 4.926 29.816 1.00 0.34 1SG 1776 ATOM 1776 CB LEU 216−2.726 4.767 29.216 1.00 0.34 1SG 1777 ATOM 1777 CG LEU 216 −2.692 3.95027.914 1.00 0.34 1SG 1778 ATOM 1778 CD2 LEU 216 −1.559 4.413 26.982 1.000.34 1SG 1779 ATOM 1779 CD1 LEU 216 −4.067 3.935 27.233 1.00 0.34 1SG1780 ATOM 1780 C LEU 216 −1.415 5.788 31.031 1.00 0.34 1SG 1781 ATOM1781 O LEU 216 −1.658 5.325 32.143 1.00 0.34 1SG 1782 ATOM 1782 N CYS217 −1.194 7.097 30.810 1.00 0.32 1SG 1783 ATOM 1783 CA CYS 217 −1.2748.112 31.815 1.00 0.32 1SG 1784 ATOM 1784 CB CYS 217 0.106 8.655 32.2361.00 0.32 1SG 1785 ATOM 1785 SG CYS 217 0.027 9.941 33.522 1.00 0.32 1SG1786 ATOM 1786 C CYS 217 −2.006 9.224 31.144 1.00 0.32 1SG 1787 ATOM1787 O CYS 217 −2.252 9.166 29.941 1.00 0.32 1SG 1788 ATOM 1788 N GLY218 −2.408 10.261 31.897 1.00 0.47 1SG 1789 ATOM 1789 CA GLY 218 −3.08111.336 31.237 1.00 0.47 1SG 1790 ATOM 1790 C GLY 218 −2.088 12.44031.087 1.00 0.47 1SG 1791 ATOM 1791 O GLY 218 −1.769 13.133 32.052 1.000.47 1SG 1792 ATOM 1792 N MET 219 −1.569 12.639 29.859 1.00 0.67 1SG1793 ATOM 1793 CA MET 219 −0.621 13.695 29.683 1.00 0.67 1SG 1794 ATOM1794 CB MET 219 0.751 13.265 29.130 1.00 0.67 1SG 1795 ATOM 1795 CG MET219 0.755 12.934 27.637 1.00 0.67 1SG 1796 ATOM 1796 SD MET 219 −0.02511.352 27.202 1.00 0.67 1SG 1797 ATOM 1797 CE MET 219 1.443 10.35327.584 1.00 0.67 1SG 1798 ATOM 1798 C MET 219 −1.193 14.675 28.717 1.000.67 1SG 1799 ATOM 1799 O MET 219 −1.906 14.316 27.781 1.00 0.67 1SG1800 ATOM 1800 N ASP 220 −0.902 15.961 28.972 1.00 0.46 1SG 1801 ATOM1801 CA ASP 220 −1.394 17.056 28.193 1.00 0.46 1SG 1802 ATOM 1802 CB ASP220 −1.337 18.393 28.954 1.00 0.46 1SG 1803 ATOM 1803 CG ASP 220 −2.42318.368 30.021 1.00 0.46 1SG 1804 ATOM 1804 OD1 ASP 220 −3.315 17.48229.937 1.00 0.46 1SG 1805 ATOM 1805 OD2 ASP 220 −2.381 19.240 30.9291.00 0.46 1SG 1806 ATOM 1806 C ASP 220 −0.656 17.248 26.895 1.00 0.461SG 1807 ATOM 1807 O ASP 220 −1.259 17.666 25.908 1.00 0.46 1SG 1808ATOM 1808 N PHE 221 0.658 16.953 26.825 1.00 0.44 1SG 1809 ATOM 1809 CAPHE 221 1.347 17.379 25.632 1.00 0.44 1SG 1810 ATOM 1810 CB PHE 2212.827 17.754 25.855 1.00 0.44 1SG 1811 ATOM 1811 CG PHE 221 3.310 18.42524.610 1.00 0.44 1SG 1812 ATOM 1812 CD1 PHE 221 3.005 19.745 24.370 1.000.44 1SG 1813 ATOM 1813 CD2 PHE 221 4.030 17.740 23.660 1.00 0.44 1SG1814 ATOM 1814 CE1 PHE 221 3.429 20.383 23.228 1.00 0.44 1SG 1815 ATOM1815 CE2 PHE 221 4.459 18.375 22.516 1.00 0.44 1SG 1816 ATOM 1816 CZ PHE221 4.162 19.696 22.293 1.00 0.44 1SG 1817 ATOM 1817 C PHE 221 1.26416.376 24.523 1.00 0.44 1SG 1818 ATOM 1818 O PHE 221 1.072 15.174 24.6921.00 0.44 1SG 1819 ATOM 1819 N PRO 222 1.293 16.978 23.365 1.00 0.83 1SG1820 ATOM 1820 CA PRO 222 1.267 16.257 22.116 1.00 0.83 1SG 1821 ATOM1821 CD PRO 222 0.597 18.255 23.275 1.00 0.83 1SG 1822 ATOM 1822 CB PRO222 0.754 17.279 21.094 1.00 0.83 1SG 1823 ATOM 1823 CG PRO 222 −0.07618.276 21.905 1.00 0.83 1SG 1824 ATOM 1824 C PRO 222 2.528 15.562 21.6161.00 0.83 1SG 1825 ATOM 1825 O PRO 222 3.359 16.305 21.099 1.00 0.83 1SG1826 ATOM 1826 N ILE 223 2.639 14.183 21.640 1.00 0.96 1SG 1827 ATOM1827 CA ILE 223 3.712 13.389 21.017 1.00 0.96 1SG 1828 ATOM 1828 CB ILE223 5.065 13.534 21.671 1.00 0.96 1SG 1829 ATOM 1829 CG2 ILE 223 5.95612.416 21.109 1.00 0.96 1SG 1830 ATOM 1830 CG1 ILE 223 5.678 14.93521.508 1.00 0.96 1SG 1831 ATOM 1831 CD1 ILE 223 5.989 15.306 20.059 1.000.96 1SG 1832 ATOM 1832 C ILE 223 3.422 11.883 21.120 1.00 0.96 1SG 1833ATOM 1833 O ILE 223 3.335 11.406 22.247 1.00 0.96 1SG 1834 ATOM 1834 NLYS 224 3.346 11.097 19.982 1.00 1.00 1SG 1835 ATOM 1835 CA LYS 2243.044 9.650 19.888 1.00 1.00 1SG 1836 ATOM 1836 CB LYS 224 1.662 9.18920.375 1.00 1.00 1SG 1837 ATOM 1837 CG LYS 224 1.189 9.909 21.618 1.001.00 1SG 1838 ATOM 1838 CD LYS 224 −0.300 9.853 21.844 1.00 1.00 1SG1839 ATOM 1839 CE LYS 224 −1.146 9.935 20.582 1.00 1.00 1SG 1840 ATOM1840 NZ LYS 224 −2.525 10.354 20.911 1.00 1.00 1SG 1841 ATOM 1841 C LYS224 3.009 9.235 18.417 1.00 1.00 1SG 1842 ATOM 1842 O LYS 224 4.0599.185 17.779 1.00 1.00 1SG 1843 ATOM 1843 N THR 225 1.799 8.918 17.8191.00 1.17 1SG 1844 ATOM 1844 CA THR 225 1.712 8.654 16.372 1.00 1.17 1SG1845 ATOM 1845 CB THR 225 1.882 7.196 16.058 1.00 1.17 1SG 1846 ATOM1846 OG1 THR 225 0.844 6.437 16.660 1.00 1.17 1SG 1847 ATOM 1847 CG2 THR225 3.250 6.735 16.587 1.00 1.17 1SG 1848 ATOM 1848 C THR 225 0.3959.103 15.675 1.00 1.17 1SG 1849 ATOM 1849 O THR 225 −0.553 8.324 15.5881.00 1.17 1SG 1850 ATOM 1850 N ASN 226 0.316 10.383 15.168 1.00 1.19 1SG1851 ATOM 1851 CA ASN 226 −0.553 11.340 14.434 1.00 1.19 1SG 1852 ATOM1852 CB ASN 226 −0.424 11.265 12.930 1.00 1.19 1SG 1853 ATOM 1853 CG ASN226 −1.185 12.429 12.309 1.00 1.19 1SG 1854 ATOM 1854 OD1 ASN 226 −1.28013.515 12.878 1.00 1.19 1SG 1855 ATOM 1855 ND2 ASN 226 −1.749 12.19211.094 1.00 1.19 1SG 1856 ATOM 1856 C ASN 226 −2.040 11.611 14.710 1.001.19 1SG 1857 ATOM 1857 O ASN 226 −2.909 10.904 14.212 1.00 1.19 1SG1858 ATOM 1858 N LEU 227 −2.306 12.731 15.453 1.00 1.03 1SG 1859 ATOM1859 CA LEU 227 −3.435 13.507 15.925 1.00 1.03 1SG 1860 ATOM 1860 CB LEU227 −3.814 13.250 17.388 1.00 1.03 1SG 1861 ATOM 1861 CG LEU 227 −5.04214.015 17.912 1.00 1.03 1SG 1862 ATOM 1862 CD2 LEU 227 −4.939 15.53417.709 1.00 1.03 1SG 1863 ATOM 1863 CD1 LEU 227 −5.283 13.655 19.3801.00 1.03 1SG 1864 ATOM 1864 C LEU 227 −2.691 14.749 15.808 1.00 1.031SG 1865 ATOM 1865 O LEU 227 −2.474 15.243 14.706 1.00 1.03 1SG 1866ATOM 1866 N GLU 228 −2.245 15.323 16.922 1.00 0.81 1SG 1867 ATOM 1867 CAGLU 228 −1.062 15.877 16.408 1.00 0.81 1SG 1868 ATOM 1868 CB GLU 228−0.314 16.937 17.243 1.00 0.81 1SG 1869 ATOM 1869 CG GLU 228 −1.08718.243 17.419 1.00 0.81 1SG 1870 ATOM 1870 CD GLU 228 −0.227 19.17518.260 1.00 0.81 1SG 1871 ATOM 1871 OE1 GLU 228 0.891 19.524 17.798 1.000.81 1SG 1872 ATOM 1872 OE2 GLU 228 −0.673 19.549 19.378 1.00 0.81 1SG1873 ATOM 1873 C GLU 228 −0.338 14.567 16.313 1.00 0.81 1SG 1874 ATOM1874 O GLU 228 0.408 14.305 15.374 1.00 0.81 1SG 1875 ATOM 1875 N ILE229 −0.617 13.661 17.292 1.00 0.65 1SG 1876 ATOM 1876 CA ILE 229 −0.17712.316 17.161 1.00 0.65 1SG 1877 ATOM 1877 CB ILE 229 1.091 12.20717.829 1.00 0.65 1SG 1878 ATOM 1878 CG2 ILE 229 0.754 11.681 19.195 1.000.65 1SG 1879 ATOM 1879 CG1 ILE 229 2.124 11.535 16.943 1.00 0.65 1SG1880 ATOM 1880 CD1 ILE 229 2.360 12.244 15.628 1.00 0.65 1SG 1881 ATOM1881 C ILE 229 −1.296 11.449 17.744 1.00 0.65 1SG 1882 ATOM 1882 O ILE229 −1.928 11.809 18.731 1.00 0.65 1SG 1883 ATOM 1883 N VAL 230 −1.58610.292 17.107 1.00 0.60 1SG 1884 ATOM 1884 CA VAL 230 −2.664 9.35817.273 1.00 0.60 1SG 1885 ATOM 1885 CB VAL 230 −2.564 8.467 18.472 1.000.60 1SG 1886 ATOM 1886 CG1 VAL 230 −3.804 7.554 18.527 1.00 0.60 1SG1887 ATOM 1887 CG2 VAL 230 −1.233 7.701 18.378 1.00 0.60 1SG 1888 ATOM1888 C VAL 230 −3.884 10.188 17.359 1.00 0.60 1SG 1889 ATOM 1889 O VAL230 −4.270 10.640 18.433 1.00 0.60 1SG 1890 ATOM 1890 N ARG 231 −4.51210.398 16.190 1.00 0.82 1SG 1891 ATOM 1891 CA ARG 231 −5.602 11.30216.057 1.00 0.82 1SG 1892 ATOM 1892 CB ARG 231 −6.200 11.369 14.650 1.000.82 1SG 1893 ATOM 1893 CG ARG 231 −7.187 12.519 14.418 1.00 0.82 1SG1894 ATOM 1894 CD ARG 231 −8.475 12.427 15.238 1.00 0.82 1SG 1895 ATOM1895 NE ARG 231 −9.342 13.567 14.827 1.00 0.82 1SG 1896 ATOM 1896 CZ ARG231 −9.145 14.808 15.360 1.00 0.82 1SG 1897 ATOM 1897 NH1 ARG 231 −8.14215.020 16.261 1.00 0.82 1SG 1898 ATOM 1898 NH2 ARG 231 −9.953 15.83814.977 1.00 0.82 1SG 1899 ATOM 1899 C ARG 231 −6.665 10.849 16.938 1.000.82 1SG 1900 ATOM 1900 O ARG 231 −7.309 9.828 16.688 1.00 0.82 1SG 1901ATOM 1901 N LYS 232 −6.860 11.635 17.998 1.00 1.10 1SG 1902 ATOM 1902 CALYS 232 −7.865 11.240 18.896 1.00 1.10 1SG 1903 ATOM 1903 CB LYS 232−7.301 10.506 20.108 1.00 1.10 1SG 1904 ATOM 1904 CG LYS 232 −6.2879.403 19.807 1.00 1.10 1SG 1905 ATOM 1905 CD LYS 232 −6.842 8.194 19.0621.00 1.10 1SG 1906 ATOM 1906 CE LYS 232 −8.038 7.569 19.779 1.00 1.101SG 1907 ATOM 1907 NZ LYS 232 −8.002 7.923 21.219 1.00 1.10 1SG 1908ATOM 1908 C LYS 232 −8.481 12.482 19.422 1.00 1.10 1SG 1909 ATOM 1909 OLYS 232 −8.001 13.014 20.413 1.00 1.10 1SG 1910 ATOM 1910 N LEU 233−9.530 13.008 18.755 1.00 1.05 1SG 1911 ATOM 1911 CA LEU 233 −10.30714.025 19.399 1.00 1.05 1SG 1912 ATOM 1912 CB LEU 233 −11.379 14.65518.494 1.00 1.05 1SG 1913 ATOM 1913 CG LEU 233 −12.198 15.753 19.1971.00 1.05 1SG 1914 ATOM 1914 CD2 LEU 233 −13.365 16.227 18.315 1.00 1.051SG 1915 ATOM 1915 CD1 LEU 233 −11.296 16.920 19.634 1.00 1.05 1SG 1916ATOM 1916 C LEU 233 −10.968 13.167 20.417 1.00 1.05 1SG 1917 ATOM 1917 OLEU 233 −11.272 13.559 21.543 1.00 1.05 1SG 1918 ATOM 1918 N LYS 234−11.169 11.922 19.949 1.00 0.87 1SG 1919 ATOM 1919 CA LYS 234 −11.53410.698 20.590 1.00 0.87 1SG 1920 ATOM 1920 CB LYS 234 −12.987 10.65721.092 1.00 0.87 1SG 1921 ATOM 1921 CG LYS 234 −13.208 11.509 22.3481.00 0.87 1SG 1922 ATOM 1922 CD LYS 234 −14.679 11.774 22.676 1.00 0.871SG 1923 ATOM 1923 CE LYS 234 −15.317 12.902 21.859 1.00 0.87 1SG 1924ATOM 1924 NZ LYS 234 −16.736 13.059 22.254 1.00 0.87 1SG 1925 ATOM 1925C LYS 234 −11.391 9.761 19.437 1.00 0.87 1SG 1926 ATOM 1926 O LYS 234−12.400 9.390 18.838 1.00 0.87 1SG 1927 ATOM 1927 N LEU 235 −10.1309.388 19.084 1.00 0.86 1SG 1928 ATOM 1928 CA LEU 235 −9.932 8.712 17.8401.00 0.86 1SG 1929 ATOM 1929 CB LEU 235 −10.869 7.514 17.589 1.00 0.861SG 1930 ATOM 1930 CG LEU 235 −10.767 6.386 18.628 1.00 0.86 1SG 1931ATOM 1931 CD2 LEU 235 −11.663 5.205 18.221 1.00 0.86 1SG 1932 ATOM 1932CD1 LEU 235 −11.079 6.890 20.046 1.00 0.86 1SG 1933 ATOM 1933 C LEU 235−10.385 9.833 17.001 1.00 0.86 1SG 1934 ATOM 1934 O LEU 235 −9.96810.969 17.192 1.00 0.86 1SG 1935 ATOM 1935 N LEU 236 −11.275 9.59916.050 1.00 0.75 1SG 1936 ATOM 1936 CA LEU 236 −11.820 10.811 15.5441.00 0.75 1SG 1937 ATOM 1937 CB LEU 236 −11.540 11.040 14.049 1.00 0.751SG 1938 ATOM 1938 CG LEU 236 −12.053 12.364 13.425 1.00 0.75 1SG 1939ATOM 1939 CD2 LEU 236 −13.549 12.569 13.610 1.00 0.75 1SG 1940 ATOM 1940CD1 LEU 236 −11.699 12.461 11.932 1.00 0.75 1SG 1941 ATOM 1941 C LEU 236−13.267 10.577 15.743 1.00 0.75 1SG 1942 ATOM 1942 O LEU 236 −13.8319.661 15.153 1.00 0.75 1SG 1943 ATOM 1943 N MET 237 −13.896 11.35416.633 1.00 0.47 1SG 1944 ATOM 1944 CA MET 237 −15.292 11.129 16.8061.00 0.47 1SG 1945 ATOM 1945 CB MET 237 −15.823 11.460 18.211 1.00 0.471SG 1946 ATOM 1946 CG MET 237 −17.232 10.913 18.447 1.00 0.47 1SG 1947ATOM 1947 SD MET 237 −17.780 10.929 20.180 1.00 0.47 1SG 1948 ATOM 1948CE MET 237 −16.769 9.512 20.703 1.00 0.47 1SG 1949 ATOM 1949 C MET 237−15.967 12.006 15.806 1.00 0.47 1SG 1950 ATOM 1950 O MET 237 −15.47513.078 15.461 1.00 0.47 1SG 1951 ATOM 1951 N GLY 238 −17.150 11.57415.343 1.00 0.43 1SG 1952 ATOM 1952 CA GLY 238 −17.857 12.235 14.2871.00 0.43 1SG 1953 ATOM 1953 C GLY 238 −18.093 13.670 14.650 1.00 0.431SG 1954 ATOM 1954 O GLY 238 −18.280 14.498 13.766 1.00 0.43 1SG 1955ATOM 1955 N GLU 239 −18.119 14.003 15.953 1.00 0.72 1SG 1956 ATOM 1956CA GLU 239 −18.436 15.344 16.365 1.00 0.72 1SG 1957 ATOM 1957 CB GLU 239−18.472 15.525 17.893 1.00 0.72 1SG 1958 ATOM 1958 CG GLU 239 −17.12615.336 18.596 1.00 0.72 1SG 1959 ATOM 1959 CD GLU 239 −17.199 16.04119.947 1.00 0.72 1SG 1960 ATOM 1960 OE1 GLU 239 −17.605 17.233 19.9771.00 0.72 1SG 1961 ATOM 1961 OE2 GLU 239 −16.844 15.406 20.968 1.00 0.721SG 1962 ATOM 1962 C GLU 239 −17.443 16.343 15.824 1.00 0.72 1SG 1963ATOM 1963 O GLU 239 −17.838 17.427 15.394 1.00 0.72 1SG 1964 ATOM 1964 NASN 240 −16.139 15.995 15.827 1.00 0.88 1SG 1965 ATOM 1965 CA ASN 240−15.046 16.831 15.390 1.00 0.88 1SG 1966 ATOM 1966 CB ASN 240 −14.69616.723 13.884 1.00 0.88 1SG 1967 ATOM 1967 CG ASN 240 −15.801 17.28212.992 1.00 0.88 1SG 1968 ATOM 1968 OD1 ASN 240 −15.579 18.283 12.3171.00 0.88 1SG 1969 ATOM 1969 ND2 ASN 240 −17.003 16.665 12.987 1.00 0.881SG 1970 ATOM 1970 C ASN 240 −15.253 18.273 15.766 1.00 0.88 1SG 1971ATOM 1971 O ASN 240 −15.895 19.053 15.064 1.00 0.88 1SG 1972 ATOM 1972 NASN 241 −14.715 18.672 16.933 1.00 0.64 1SG 1973 ATOM 1973 CA ASN 241−14.798 20.039 17.362 1.00 0.64 1SG 1974 ATOM 1974 CB ASN 241 −14.37720.242 18.831 1.00 0.64 1SG 1975 ATOM 1975 CG ASN 241 −14.517 21.72119.190 1.00 0.64 1SG 1976 ATOM 1976 OD1 ASN 241 −13.834 22.601 18.6591.00 0.64 1SG 1977 ATOM 1977 ND2 ASN 241 −15.445 22.018 20.137 1.00 0.641SG 1978 ATOM 1978 C ASN 241 −13.866 20.875 16.534 1.00 0.64 1SG 1979ATOM 1979 O ASN 241 −14.176 22.014 16.190 1.00 0.64 1SG 1980 ATOM 1980 NLEU 242 −12.698 20.309 16.185 1.00 0.31 1SG 1981 ATOM 1981 CA LEU 242−11.652 21.080 15.577 1.00 0.31 1SG 1982 ATOM 1982 CB LEU 242 −10.39320.242 15.302 1.00 0.31 1SG 1983 ATOM 1983 CG LEU 242 −9.746 19.65916.575 1.00 0.31 1SG 1984 ATOM 1984 CD2 LEU 242 −9.490 20.751 17.6271.00 0.31 1SG 1985 ATOM 1985 CD1 LEU 242 −8.493 18.838 16.231 1.00 0.311SG 1986 ATOM 1986 C LEU 242 −12.071 21.687 14.278 1.00 0.31 1SG 1987ATOM 1987 O LEU 242 −11.887 22.886 14.064 1.00 0.31 1SG 1988 ATOM 1988 NGLU 243 −12.659 20.895 13.369 1.00 0.16 1SG 1989 ATOM 1989 CA GLU 243−12.946 21.420 12.065 1.00 0.16 1SG 1990 ATOM 1990 CB GLU 243 −13.53820.355 11.128 1.00 0.16 1SG 1991 ATOM 1991 CG GLU 243 −13.857 20.8739.726 1.00 0.16 1SG 1992 ATOM 1992 CD GLU 243 −14.498 19.729 8.956 1.000.16 1SG 1993 ATOM 1993 OE1 GLU 243 −14.168 18.554 9.266 1.00 0.16 1SG1994 ATOM 1994 OE2 GLU 243 −15.333 20.012 8.055 1.00 0.16 1SG 1995 ATOM1995 C GLU 243 −13.947 22.528 12.135 1.00 0.16 1SG 1996 ATOM 1996 O GLU243 −13.731 23.609 11.589 1.00 0.16 1SG 1997 ATOM 1997 N THR 244 −15.06622.288 12.842 1.00 0.27 1SG 1998 ATOM 1998 CA THR 244 −16.164 23.20512.800 1.00 0.27 1SG 1999 ATOM 1999 CB THR 244 −17.355 22.680 13.5431.00 0.27 1SG 2000 ATOM 2000 OG1 THR 244 −17.043 22.517 14.918 1.00 0.271SG 2001 ATOM 2001 CG2 THR 244 −17.753 21.327 12.927 1.00 0.27 1SG 2002ATOM 2002 C THR 244 −15.839 24.546 13.372 1.00 0.27 1SG 2003 ATOM 2003 OTHR 244 −15.950 25.557 12.681 1.00 0.27 1SG 2004 ATOM 2004 N GLU 245−15.407 24.606 14.643 1.00 0.49 1SG 2005 ATOM 2005 CA GLU 245 −15.23725.910 15.211 1.00 0.49 1SG 2006 ATOM 2006 CB GLU 245 −14.992 25.91916.728 1.00 0.49 1SG 2007 ATOM 2007 CG GLU 245 −16.251 25.628 17.5471.00 0.49 1SG 2008 ATOM 2008 CD GLU 245 −15.947 25.978 18.995 1.00 0.491SG 2009 ATOM 2009 OE1 GLU 245 −14.827 25.636 19.460 1.00 0.49 1SG 2010ATOM 2010 OE2 GLU 245 −16.823 26.601 19.652 1.00 0.49 1SG 2011 ATOM 2011C GLU 245 −14.103 26.622 14.563 1.00 0.49 1SG 2012 ATOM 2012 O GLU 245−14.247 27.772 14.149 1.00 0.49 1SG 2013 ATOM 2013 N LYS 246 −12.93625.967 14.433 1.00 0.68 1SG 2014 ATOM 2014 CA LYS 246 −11.866 26.73613.881 1.00 0.68 1SG 2015 ATOM 2015 CB LYS 246 −11.156 27.602 14.9341.00 0.68 1SG 2016 ATOM 2016 CG LYS 246 −12.043 28.692 15.534 1.00 0.681SG 2017 ATOM 2017 CD LYS 246 −11.506 29.252 16.852 1.00 0.68 1SG 2018ATOM 2018 CE LYS 246 −10.056 29.728 16.776 1.00 0.68 1SG 2019 ATOM 2019NZ LYS 246 −9.629 30.249 18.094 1.00 0.68 1SG 2020 ATOM 2020 C LYS 246−10.827 25.823 13.329 1.00 0.68 1SG 2021 ATOM 2021 O LYS 246 −10.34624.915 14.004 1.00 0.68 1SG 2022 ATOM 2022 N MET 247 −10.467 26.05112.055 1.00 0.64 1SG 2023 ATOM 2023 CA MET 247 −9.393 25.332 11.448 1.000.64 1SG 2024 ATOM 2024 CB MET 247 −9.776 24.672 10.106 1.00 0.64 1SG2025 ATOM 2025 CG MET 247 −10.155 25.639 8.980 1.00 0.64 1SG 2026 ATOM2026 SD MET 247 −8.751 26.411 8.115 1.00 0.64 1SG 2027 ATOM 2027 CE MET247 −9.775 27.390 6.979 1.00 0.64 1SG 2028 ATOM 2028 C MET 247 −8.36126.379 11.204 1.00 0.64 1SG 2029 ATOM 2029 O MET 247 −8.672 27.48510.765 1.00 0.64 1SG 2030 ATOM 2030 N PRO 248 −7.144 26.074 11.536 1.000.35 1SG 2031 ATOM 2031 CA PRO 248 −6.118 27.063 11.362 1.00 0.35 1SG2032 ATOM 2032 CD PRO 248 −6.890 25.236 12.696 1.00 0.35 1SG 2033 ATOM2033 CB PRO 248 −5.018 26.726 12.373 1.00 0.35 1SG 2034 ATOM 2034 CG PRO248 −5.372 25.320 12.889 1.00 0.35 1SG 2035 ATOM 2035 C PRO 248 −5.64527.163 9.948 1.00 0.35 1SG 2036 ATOM 2036 O PRO 248 −5.853 26.232 9.1721.00 0.35 1SG 2037 ATOM 2037 N SER 249 −5.055 28.317 9.585 1.00 0.28 1SG2038 ATOM 2038 CA SER 249 −4.503 28.509 8.278 1.00 0.28 1SG 2039 ATOM2039 CB SER 249 −4.059 29.962 8.027 1.00 0.28 1SG 2040 ATOM 2040 OG SER249 −5.183 30.830 8.057 1.00 0.28 1SG 2041 ATOM 2041 C SER 249 −3.29127.643 8.167 1.00 0.28 1SG 2042 ATOM 2042 O SER 249 −3.053 27.021 7.1331.00 0.28 1SG 2043 ATOM 2043 N HIS 250 −2.482 27.589 9.243 1.00 0.46 1SG2044 ATOM 2044 CA HIS 250 −1.284 26.805 9.212 1.00 0.46 1SG 2045 ATOM2045 ND1 HIS 250 0.871 29.232 10.099 1.00 0.46 1SG 2046 ATOM 2046 CG HIS250 0.100 28.911 9.006 1.00 0.46 1SG 2047 ATOM 2047 CB HIS 250 −0.12027.516 8.502 1.00 0.46 1SG 2048 ATOM 2048 NE2 HIS 250 0.068 31.148 9.3051.00 0.46 1SG 2049 ATOM 2049 CD2 HIS 250 −0.383 30.093 8.533 1.00 0.461SG 2050 ATOM 2050 CE1 HIS 250 0.818 30.581 10.233 1.00 0.46 1SG 2051ATOM 2051 C HIS 250 −0.868 26.521 10.621 1.00 0.46 1SG 2052 ATOM 2052 OHIS 250 −1.506 26.965 11.574 1.00 0.46 1SG 2053 ATOM 2053 N LYS 2510.217 25.736 10.776 1.00 0.55 1SG 2054 ATOM 2054 CA LYS 251 0.731 25.36212.063 1.00 0.55 1SG 2055 ATOM 2055 CB LYS 251 1.389 26.524 12.830 1.000.55 1SG 2056 ATOM 2056 CG LYS 251 2.659 27.061 12.167 1.00 0.55 1SG2057 ATOM 2057 CD LYS 251 3.179 28.351 12.805 1.00 0.55 1SG 2058 ATOM2058 CE LYS 251 2.203 29.525 12.712 1.00 0.55 1SG 2059 ATOM 2059 NZ LYS251 2.792 30.723 13.351 1.00 0.55 1SG 2060 ATOM 2060 C LYS 251 −0.37124.802 12.908 1.00 0.55 1SG 2061 ATOM 2061 O LYS 251 −0.682 25.33513.973 1.00 0.55 1SG 2062 ATOM 2062 N LYS 252 −0.981 23.688 12.454 1.000.53 1SG 2063 ATOM 2063 CA LYS 252 −2.052 23.086 13.195 1.00 0.53 1SG2064 ATOM 2064 CB LYS 252 −2.560 21.766 12.621 1.00 0.53 1SG 2065 ATOM2065 CG LYS 252 −3.706 21.151 13.435 1.00 0.53 1SG 2066 ATOM 2066 CD LYS252 −5.006 21.954 13.386 1.00 0.53 1SG 2067 ATOM 2067 CE LYS 252 −6.20521.247 14.020 1.00 0.53 1SG 2068 ATOM 2068 NZ LYS 252 −7.414 22.09513.921 1.00 0.53 1SG 2069 ATOM 2069 C LYS 252 −1.553 22.626 14.516 1.000.53 1SG 2070 ATOM 2070 O LYS 252 −2.202 22.836 15.537 1.00 0.53 1SG2071 ATOM 2071 N GLU 253 −0.368 21.987 14.515 1.00 0.37 1SG 2072 ATOM2072 CA GLU 253 0.140 21.289 15.664 1.00 0.37 1SG 2073 ATOM 2073 CB GLU253 1.560 20.763 15.423 1.00 0.37 1SG 2074 ATOM 2074 CG GLU 253 1.65819.769 14.269 1.00 0.37 1SG 2075 ATOM 2075 CD GLU 253 3.136 19.52414.005 1.00 0.37 1SG 2076 ATOM 2076 OE1 GLU 253 3.903 20.524 13.985 1.000.37 1SG 2077 ATOM 2077 OE2 GLU 253 3.520 18.338 13.825 1.00 0.37 1SG2078 ATOM 2078 C GLU 253 0.249 22.216 16.826 1.00 0.37 1SG 2079 ATOM2079 O GLU 253 −0.213 21.899 17.920 1.00 0.37 1SG 2080 ATOM 2080 N ARG254 0.869 23.391 16.617 1.00 0.24 1SG 2081 ATOM 2081 CA ARG 254 1.06124.323 17.688 1.00 0.24 1SG 2082 ATOM 2082 CB ARG 254 1.846 25.57617.264 1.00 0.24 1SG 2083 ATOM 2083 CG ARG 254 3.332 25.321 17.004 1.000.24 1SG 2084 ATOM 2084 CD ARG 254 4.098 26.573 16.574 1.00 0.24 1SG2085 ATOM 2085 NE ARG 254 5.532 26.194 16.429 1.00 0.24 1SG 2086 ATOM2086 CZ ARG 254 6.368 26.961 15.671 1.00 0.24 1SG 2087 ATOM 2087 NH1 ARG254 5.885 28.059 15.020 1.00 0.24 1SG 2088 ATOM 2088 NH2 ARG 254 7.68826.630 15.563 1.00 0.24 1SG 2089 ATOM 2089 C ARG 254 −0.277 24.78918.155 1.00 0.24 1SG 2090 ATOM 2090 O ARG 254 −0.499 24.963 19.351 1.000.24 1SG 2091 ATOM 2091 N TRP 255 −1.205 24.992 17.203 1.00 0.44 1SG2092 ATOM 2092 CA TRP 255 −2.516 25.508 17.480 1.00 0.44 1SG 2093 ATOM2093 CB TRP 255 −3.347 25.640 16.190 1.00 0.44 1SG 2094 ATOM 2094 CG TRP255 −4.724 26.234 16.358 1.00 0.44 1SG 2095 ATOM 2095 CD2 TRP 255 −5.93825.468 16.385 1.00 0.44 1SG 2096 ATOM 2096 CD1 TRP 255 −5.090 27.54316.477 1.00 0.44 1SG 2097 ATOM 2097 NE1 TRP 255 −6.456 27.640 16.5821.00 0.44 1SG 2098 ATOM 2098 CE2 TRP 255 −6.991 26.371 16.525 1.00 0.441SG 2099 ATOM 2099 CE3 TRP 255 −6.157 24.124 16.295 1.00 0.44 1SG 2100ATOM 2100 CZ2 TRP 255 −8.286 25.941 16.579 1.00 0.44 1SG 2101 ATOM 2101CZ3 TRP 255 −7.464 23.693 16.354 1.00 0.44 1SG 2102 ATOM 2102 CH2 TRP255 −8.508 24.585 16.494 1.00 0.44 1SG 2103 ATOM 2103 C TRP 255 −3.22524.573 18.413 1.00 0.44 1SG 2104 ATOM 2104 O TRP 255 −3.857 25.00419.377 1.00 0.44 1SG 2105 ATOM 2105 N LYS 256 −3.126 23.260 18.149 1.000.69 1SG 2106 ATOM 2106 CA LYS 256 −3.751 22.251 18.967 1.00 0.69 1SG2107 ATOM 2107 CB LYS 256 −3.631 20.828 18.397 1.00 0.69 1SG 2108 ATOM2108 CG LYS 256 −4.034 19.724 19.384 1.00 0.69 1SG 2109 ATOM 2109 CD LYS256 −5.530 19.604 19.680 1.00 0.69 1SG 2110 ATOM 2110 CE LYS 256 −6.24420.940 19.843 1.00 0.69 1SG 2111 ATOM 2111 NZ LYS 256 −6.532 21.51518.509 1.00 0.69 1SG 2112 ATOM 2112 C LYS 256 −3.091 22.220 20.311 1.000.69 1SG 2113 ATOM 2113 O LYS 256 −3.691 21.794 21.295 1.00 0.69 1SG2114 ATOM 2114 N LYS 257 −1.813 22.628 20.379 1.00 0.48 1SG 2115 ATOM2115 CA LYS 257 −1.078 22.592 21.606 1.00 0.48 1SG 2116 ATOM 2116 CB LYS257 0.393 22.988 21.410 1.00 0.48 1SG 2117 ATOM 2117 CG LYS 257 1.16521.914 20.637 1.00 0.48 1SG 2118 ATOM 2118 CD LYS 257 2.506 22.38120.077 1.00 0.48 1SG 2119 ATOM 2119 CE LYS 257 3.334 21.264 19.450 1.000.48 1SG 2120 ATOM 2120 NZ LYS 257 4.612 21.805 18.939 1.00 0.48 1SG2121 ATOM 2121 C LYS 257 −1.720 23.503 22.604 1.00 0.48 1SG 2122 ATOM2122 O LYS 257 −1.635 23.247 23.803 1.00 0.48 1SG 2123 ATOM 2123 N HIS258 −2.358 24.600 22.145 1.00 0.35 1SG 2124 ATOM 2124 CA HIS 258 −3.01625.498 23.056 1.00 0.35 1SG 2125 ATOM 2125 ND1 HIS 258 −3.568 28.46120.669 1.00 0.35 1SG 2126 ATOM 2126 CG HIS 258 −3.037 27.595 21.600 1.000.35 1SG 2127 ATOM 2127 CB HIS 258 −3.850 26.593 22.365 1.00 0.35 1SG2128 ATOM 2128 NE2 HIS 258 −1.390 28.897 20.772 1.00 0.35 1SG 2129 ATOM2129 CD2 HIS 258 −1.706 27.875 21.650 1.00 0.35 1SG 2130 ATOM 2130 CE1HIS 258 −2.540 29.216 20.206 1.00 0.35 1SG 2131 ATOM 2131 C HIS 258−3.961 24.697 23.903 1.00 0.35 1SG 2132 ATOM 2132 O HIS 258 −4.49723.675 23.477 1.00 0.35 1SG 2133 ATOM 2133 N TYR 259 −4.175 25.14425.156 1.00 0.55 1SG 2134 ATOM 2134 CA TYR 259 −5.019 24.423 26.061 1.000.55 1SG 2135 ATOM 2135 CB TYR 259 −4.958 24.957 27.506 1.00 0.55 1SG2136 ATOM 2136 CG TYR 259 −5.342 26.398 27.536 1.00 0.55 1SG 2137 ATOM2137 CD1 TYR 259 −6.658 26.787 27.639 1.00 0.55 1SG 2138 ATOM 2138 CD2TYR 259 −4.368 27.368 27.467 1.00 0.55 1SG 2139 ATOM 2139 CE1 TYR 259−6.994 28.121 27.671 1.00 0.55 1SG 2140 ATOM 2140 CE2 TYR 259 −4.69628.701 27.498 1.00 0.55 1SG 2141 ATOM 2141 CZ TYR 259 −6.012 29.08027.600 1.00 0.55 1SG 2142 ATOM 2142 OH TYR 259 −6.349 30.450 27.633 1.000.55 1SG 2143 ATOM 2143 C TYR 259 −6.437 24.444 25.596 1.00 0.55 1SG2144 ATOM 2144 O TYR 259 −7.123 23.424 25.661 1.00 0.55 1SG 2145 ATOM2145 N GLU 260 −6.902 25.601 25.084 1.00 0.75 1SG 2146 ATOM 2146 CA GLU260 −8.281 25.744 24.719 1.00 0.75 1SG 2147 ATOM 2147 CB GLU 260 −8.64527.160 24.229 1.00 0.75 1SG 2148 ATOM 2148 CG GLU 260 −7.821 27.66423.046 1.00 0.75 1SG 2149 ATOM 2149 CD GLU 260 −6.508 28.216 23.584 1.000.75 1SG 2150 ATOM 2150 OE1 GLU 260 −6.285 28.136 24.822 1.00 0.75 1SG2151 ATOM 2151 OE2 GLU 260 −5.710 28.731 22.757 1.00 0.75 1SG 2152 ATOM2152 C GLU 260 −8.632 24.758 23.658 1.00 0.75 1SG 2153 ATOM 2153 O GLU260 −9.675 24.110 23.734 1.00 0.75 1SG 2154 ATOM 2154 N VAL 261 −7.76924.595 22.644 1.00 0.85 1SG 2155 ATOM 2155 CA VAL 261 −8.090 23.62721.645 1.00 0.85 1SG 2156 ATOM 2156 CB VAL 261 −7.147 23.662 20.485 1.000.85 1SG 2157 ATOM 2157 CG1 VAL 261 −7.396 24.963 19.703 1.00 0.85 1SG2158 ATOM 2158 CG2 VAL 261 −5.721 23.593 21.027 1.00 0.85 1SG 2159 ATOM2159 C VAL 261 −8.118 22.310 22.348 1.00 0.85 1SG 2160 ATOM 2160 O VAL261 −8.911 21.433 22.004 1.00 0.85 1SG 2161 ATOM 2161 N VAL 262 −7.22922.145 23.348 1.00 0.92 1SG 2162 ATOM 2162 CA VAL 262 −7.281 21.05524.285 1.00 0.92 1SG 2163 ATOM 2163 CB VAL 262 −8.643 20.460 24.535 1.000.92 1SG 2164 ATOM 2164 CG1 VAL 262 −8.500 19.285 25.516 1.00 0.92 1SG2165 ATOM 2165 CG2 VAL 262 −9.578 21.575 25.028 1.00 0.92 1SG 2166 ATOM2166 C VAL 262 −6.347 19.960 23.949 1.00 0.92 1SG 2167 ATOM 2167 O VAL262 −6.224 19.522 22.811 1.00 0.92 1SG 2168 ATOM 2168 N ASN 263 −5.72219.462 25.028 1.00 0.89 1SG 2169 ATOM 2169 CA ASN 263 −4.684 18.48524.996 1.00 0.89 1SG 2170 ATOM 2170 CB ASN 263 −4.363 17.890 26.374 1.000.89 1SG 2171 ATOM 2171 CG ASN 263 −5.601 17.166 26.879 1.00 0.89 1SG2172 ATOM 2172 OD1 ASN 263 −6.677 17.752 26.988 1.00 0.89 1SG 2173 ATOM2173 ND2 ASN 263 −5.449 15.851 27.188 1.00 0.89 1SG 2174 ATOM 2174 C ASN263 −4.991 17.367 24.065 1.00 0.89 1SG 2175 ATOM 2175 O ASN 263 −6.12717.147 23.658 1.00 0.89 1SG 2176 ATOM 2176 N GLY 264 −3.930 16.60723.735 1.00 0.67 1SG 2177 ATOM 2177 CA GLY 264 −3.991 15.485 22.849 1.000.67 1SG 2178 ATOM 2178 C GLY 264 −2.573 15.026 22.671 1.00 0.67 1SG2179 ATOM 2179 O GLY 264 −1.855 14.928 23.663 1.00 0.67 1SG 2180 ATOM2180 N LYS 265 −2.109 14.738 21.431 1.00 0.72 1SG 2181 ATOM 2181 CA LYS265 −0.742 14.266 21.272 1.00 0.72 1SG 2182 ATOM 2182 CB LYS 265 −0.56012.776 21.577 1.00 0.72 1SG 2183 ATOM 2183 CG LYS 265 −0.802 12.46223.063 1.00 0.72 1SG 2184 ATOM 2184 CD LYS 265 −2.266 12.215 23.427 1.000.72 1SG 2185 ATOM 2185 CE LYS 265 −2.514 12.096 24.930 1.00 0.72 1SG2186 ATOM 2186 NZ LYS 265 −3.968 12.093 25.203 1.00 0.72 1SG 2187 ATOM2187 C LYS 265 −0.205 14.702 19.901 1.00 0.72 1SG 2188 ATOM 2188 O LYS265 −1.037 15.317 19.249 1.00 0.72 1SG 2189 ATOM 2189 N LEU 266 1.11614.465 19.463 1.00 0.94 1SG 2190 ATOM 2190 CA LEU 266 1.814 15.05918.281 1.00 0.94 1SG 2191 ATOM 2191 CB LEU 266 2.266 16.511 18.595 1.000.94 1SG 2192 ATOM 2192 CG LEU 266 3.105 17.289 17.553 1.00 0.94 1SG2193 ATOM 2193 CD2 LEU 266 3.538 18.654 18.107 1.00 0.94 1SG 2194 ATOM2194 CD1 LEU 266 2.395 17.412 16.195 1.00 0.94 1SG 2195 ATOM 2195 C LEU266 3.050 14.324 17.686 1.00 0.94 1SG 2196 ATOM 2196 O LEU 266 3.60213.395 18.275 1.00 0.94 1SG 2197 ATOM 2197 N THR 267 3.482 14.740 16.4521.00 0.94 1SG 2198 ATOM 2198 CA THR 267 4.510 14.213 15.570 1.00 0.941SG 2199 ATOM 2199 CB THR 267 4.331 14.608 14.126 1.00 0.94 1SG 2200ATOM 2200 OG1 THR 267 4.591 15.996 13.990 1.00 0.94 1SG 2201 ATOM 2201CG2 THR 267 2.898 14.333 13.647 1.00 0.94 1SG 2202 ATOM 2202 C THR 2675.857 14.779 15.853 1.00 0.94 1SG 2203 ATOM 2203 O THR 267 6.054 15.62016.727 1.00 0.94 1SG 2204 ATOM 2204 N ASN 268 6.833 14.233 15.100 1.000.94 1SG 2205 ATOM 2205 CA ASN 268 8.205 14.634 15.095 1.00 0.94 1SG2206 ATOM 2206 CB ASN 268 9.128 13.550 14.507 1.00 0.94 1SG 2207 ATOM2207 CG ASN 268 8.760 13.325 13.041 1.00 0.94 1SG 2208 ATOM 2208 OD1 ASN268 9.444 13.802 12.136 1.00 0.94 1SG 2209 ATOM 2209 ND2 ASN 268 7.65012.580 12.795 1.00 0.94 1SG 2210 ATOM 2210 C ASN 268 8.426 15.878 14.2861.00 0.94 1SG 2211 ATOM 2211 O ASN 268 9.143 16.782 14.709 1.00 0.94 1SG2212 ATOM 2212 N MET 269 7.814 15.985 13.090 1.00 0.89 1SG 2213 ATOM2213 CA MET 269 8.249 17.089 12.290 1.00 0.89 1SG 2214 ATOM 2214 CB MET269 9.676 16.829 11.764 1.00 0.89 1SG 2215 ATOM 2215 CG MET 269 10.41618.006 11.129 1.00 0.89 1SG 2216 ATOM 2216 SD MET 269 11.788 17.48510.065 1.00 0.89 1SG 2217 ATOM 2217 CE MET 269 10.739 16.688 8.814 1.000.89 1SG 2218 ATOM 2218 C MET 269 7.352 17.207 11.101 1.00 0.89 1SG 2219ATOM 2219 O MET 269 6.292 16.590 11.017 1.00 0.89 1SG 2220 ATOM 2220 NGLY 270 7.792 18.043 10.145 1.00 0.70 1SG 2221 ATOM 2221 CA GLY 2707.112 18.285 8.921 1.00 0.70 1SG 2222 ATOM 2222 C GLY 270 8.047 19.1038.104 1.00 0.70 1SG 2223 ATOM 2223 O GLY 270 9.155 18.680 7.779 1.000.70 1SG 2224 ATOM 2224 N THR 271 7.592 20.305 7.734 1.00 0.65 1SG 2225ATOM 2225 CA THR 271 8.378 21.204 6.955 1.00 0.65 1SG 2226 ATOM 2226 CBTHR 271 7.606 22.420 6.549 1.00 0.65 1SG 2227 ATOM 2227 OG1 THR 2718.357 23.196 5.628 1.00 0.65 1SG 2228 ATOM 2228 CG2 THR 271 7.289 23.2367.811 1.00 0.65 1SG 2229 ATOM 2229 C THR 271 9.547 21.653 7.775 1.000.65 1SG 2230 ATOM 2230 O THR 271 10.632 21.878 7.242 1.00 0.65 1SG 2231ATOM 2231 N ASP 272 9.357 21.795 9.102 1.00 0.68 1SG 2232 ATOM 2232 CAASP 272 10.406 22.296 9.945 1.00 0.68 1SG 2233 ATOM 2233 CB ASP 2729.962 22.626 11.384 1.00 0.68 1SG 2234 ATOM 2234 CG ASP 272 9.440 21.36612.050 1.00 0.68 1SG 2235 ATOM 2235 OD1 ASP 272 9.088 20.407 11.311 1.000.68 1SG 2236 ATOM 2236 OD2 ASP 272 9.381 21.348 13.310 1.00 0.68 1SG2237 ATOM 2237 C ASP 272 11.559 21.342 9.976 1.00 0.68 1SG 2238 ATOM2238 O ASP 272 11.506 20.257 9.402 1.00 0.68 1SG 2239 ATOM 2239 N LYS273 12.648 21.771 10.650 1.00 0.68 1SG 2240 ATOM 2240 CA LYS 273 13.90521.074 10.694 1.00 0.68 1SG 2241 ATOM 2241 CB LYS 273 15.025 21.88211.378 1.00 0.68 1SG 2242 ATOM 2242 CG LYS 273 15.371 23.203 10.681 1.000.68 1SG 2243 ATOM 2243 CD LYS 273 15.930 23.052 9.264 1.00 0.68 1SG2244 ATOM 2244 CE LYS 273 16.211 24.390 8.573 1.00 0.68 1SG 2245 ATOM2245 NZ LYS 273 17.321 25.092 9.255 1.00 0.68 1SG 2246 ATOM 2246 C LYS273 13.787 19.764 11.417 1.00 0.68 1SG 2247 ATOM 2247 O LYS 273 13.09119.629 12.422 1.00 0.68 1SG 2248 ATOM 2248 N ILE 274 14.504 18.76510.865 1.00 0.66 1SG 2249 ATOM 2249 CA ILE 274 14.608 17.386 11.252 1.000.66 1SG 2250 ATOM 2250 CB ILE 274 15.248 16.557 10.177 1.00 0.66 1SG2251 ATOM 2251 CG2 ILE 274 16.670 17.094 9.947 1.00 0.66 1SG 2252 ATOM2252 CG1 ILE 274 15.190 15.063 10.537 1.00 0.66 1SG 2253 ATOM 2253 CD1ILE 274 15.561 14.138 9.379 1.00 0.66 1SG 2254 ATOM 2254 C ILE 27415.413 17.170 12.494 1.00 0.66 1SG 2255 ATOM 2255 O ILE 274 15.19216.183 13.192 1.00 0.66 1SG 2256 ATOM 2256 N HIS 275 16.375 18.06312.795 1.00 0.71 1SG 2257 ATOM 2257 CA HIS 275 17.330 17.803 13.838 1.000.71 1SG 2258 ATOM 2258 ND1 HIS 275 18.572 20.302 11.969 1.00 0.71 1SG2259 ATOM 2259 CG HIS 275 19.055 19.431 12.919 1.00 0.71 1SG 2260 ATOM2260 CB HIS 275 18.269 18.993 14.119 1.00 0.71 1SG 2261 ATOM 2261 NE2HIS 275 20.632 19.755 11.338 1.00 0.71 1SG 2262 ATOM 2262 CD2 HIS 27520.315 19.106 12.519 1.00 0.71 1SG 2263 ATOM 2263 CE1 HIS 275 19.55420.461 11.047 1.00 0.71 1SG 2264 ATOM 2264 C HIS 275 16.666 17.43315.130 1.00 0.71 1SG 2265 ATOM 2265 O HIS 275 17.029 16.407 15.706 1.000.71 1SG 2266 ATOM 2266 N PRO 276 15.715 18.166 15.636 1.00 0.65 1SG2267 ATOM 2267 CA PRO 276 15.164 17.776 16.902 1.00 0.65 1SG 2268 ATOM2268 CD PRO 276 15.604 19.598 15.407 1.00 0.65 1SG 2269 ATOM 2269 CB PRO276 14.306 18.951 17.368 1.00 0.65 1SG 2270 ATOM 2270 CG PRO 276 14.96420.167 16.686 1.00 0.65 1SG 2271 ATOM 2271 C PRO 276 14.446 16.47216.830 1.00 0.65 1SG 2272 ATOM 2272 O PRO 276 14.557 15.682 17.767 1.000.65 1SG 2273 ATOM 2273 N PRO 277 13.727 16.231 15.776 1.00 0.54 1SG2274 ATOM 2274 CA PRO 277 13.029 14.987 15.660 1.00 0.54 1SG 2275 ATOM2275 CD PRO 277 13.049 17.294 15.053 1.00 0.54 1SG 2276 ATOM 2276 CB PRO277 12.011 15.171 14.526 1.00 0.54 1SG 2277 ATOM 2277 CG PRO 277 12.33716.550 13.915 1.00 0.54 1SG 2278 ATOM 2278 C PRO 277 13.970 13.85215.492 1.00 0.54 1SG 2279 ATOM 2279 O PRO 277 13.657 12.743 15.925 1.000.54 1SG 2280 ATOM 2280 N LEU 278 15.121 14.108 14.854 1.00 0.63 1SG2281 ATOM 2281 CA LEU 278 16.085 13.078 14.670 1.00 0.63 1SG 2282 ATOM2282 CB LEU 278 17.264 13.552 13.789 1.00 0.63 1SG 2283 ATOM 2283 CG LEU278 18.428 12.553 13.624 1.00 0.63 1SG 2284 ATOM 2284 CD2 LEU 278 17.91611.180 13.155 1.00 0.63 1SG 2285 ATOM 2285 CD1 LEU 278 19.294 12.46714.891 1.00 0.63 1SG 2286 ATOM 2286 C LEU 278 16.587 12.693 16.019 1.000.63 1SG 2287 ATOM 2287 O LEU 278 16.737 11.511 16.322 1.00 0.63 1SG2288 ATOM 2288 N GLU 279 16.880 13.691 16.871 1.00 0.72 1SG 2289 ATOM2289 CA GLU 279 17.437 13.344 18.142 1.00 0.72 1SG 2290 ATOM 2290 CB GLU279 17.843 14.575 18.960 1.00 0.72 1SG 2291 ATOM 2291 CG GLU 279 18.57314.214 20.253 1.00 0.72 1SG 2292 ATOM 2292 CD GLU 279 18.824 15.50121.025 1.00 0.72 1SG 2293 ATOM 2293 OE1 GLU 279 18.164 16.523 20.6981.00 0.72 1SG 2294 ATOM 2294 OE2 GLU 279 19.673 15.479 21.956 1.00 0.721SG 2295 ATOM 2295 C GLU 279 16.469 12.574 18.990 1.00 0.72 1SG 2296ATOM 2296 O GLU 279 16.649 11.375 19.199 1.00 0.72 1SG 2297 ATOM 2297 NTHR 280 15.418 13.236 19.533 1.00 0.68 1SG 2298 ATOM 2298 CA THR 28014.576 12.471 20.405 1.00 0.68 1SG 2299 ATOM 2299 CB THR 280 14.48913.011 21.824 1.00 0.68 1SG 2300 ATOM 2300 OG1 THR 280 13.640 12.18422.606 1.00 0.68 1SG 2301 ATOM 2301 CG2 THR 280 14.040 14.478 21.8731.00 0.68 1SG 2302 ATOM 2302 C THR 280 13.226 12.067 19.880 1.00 0.681SG 2303 ATOM 2303 O THR 280 12.806 10.938 20.133 1.00 0.68 1SG 2304ATOM 2304 N PRO 281 12.504 12.874 19.152 1.00 0.71 1SG 2305 ATOM 2305 CAPRO 281 11.158 12.460 18.875 1.00 0.71 1SG 2306 ATOM 2306 CD PRO 28112.581 14.320 19.248 1.00 0.71 1SG 2307 ATOM 2307 CB PRO 281 10.40913.698 18.366 1.00 0.71 1SG 2308 ATOM 2308 CG PRO 281 11.479 14.80418.298 1.00 0.71 1SG 2309 ATOM 2309 C PRO 281 10.943 11.225 18.080 1.000.71 1SG 2310 ATOM 2310 O PRO 281 10.025 10.478 18.408 1.00 0.71 1SG2311 ATOM 2311 N LEU 282 11.746 10.976 17.040 1.00 0.92 1SG 2312 ATOM2312 CA LEU 282 11.447 9.826 16.249 1.00 0.92 1SG 2313 ATOM 2313 CB LEU282 12.258 9.746 14.942 1.00 0.92 1SG 2314 ATOM 2314 CG LEU 282 11.9138.503 14.099 1.00 0.92 1SG 2315 ATOM 2315 CD2 LEU 282 12.885 8.33612.925 1.00 0.92 1SG 2316 ATOM 2316 CD1 LEU 282 10.442 8.523 13.647 1.000.92 1SG 2317 ATOM 2317 C LEU 282 11.723 8.600 17.045 1.00 0.92 1SG 2318ATOM 2318 O LEU 282 10.950 7.643 17.036 1.00 0.92 1SG 2319 ATOM 2319 NPHE 283 12.832 8.611 17.796 1.00 1.03 1SG 2320 ATOM 2320 CA PHE 28313.222 7.397 18.419 1.00 1.03 1SG 2321 ATOM 2321 CB PHE 283 14.735 7.29418.641 1.00 1.03 1SG 2322 ATOM 2322 CG PHE 283 15.285 7.158 17.267 1.001.03 1SG 2323 ATOM 2323 CD1 PHE 283 15.384 5.923 16.669 1.00 1.03 1SG2324 ATOM 2324 CD2 PHE 283 15.682 8.267 16.564 1.00 1.03 1SG 2325 ATOM2325 CE1 PHE 283 15.885 5.792 15.393 1.00 1.03 1SG 2326 ATOM 2326 CE2PHE 283 16.185 8.145 15.289 1.00 1.03 1SG 2327 ATOM 2327 CZ PHE 28316.294 6.906 14.705 1.00 1.03 1SG 2328 ATOM 2328 C PHE 283 12.559 7.28519.737 1.00 1.03 1SG 2329 ATOM 2329 O PHE 283 12.374 8.268 20.448 1.001.03 1SG 2330 ATOM 2330 N SER 284 12.129 6.049 20.033 1.00 0.89 1SG 2331ATOM 2331 CA SER 284 11.572 5.549 21.256 1.00 0.89 1SG 2332 ATOM 2332 CBSER 284 11.306 6.611 22.350 1.00 0.89 1SG 2333 ATOM 2333 OG SER 28412.525 7.178 22.823 1.00 0.89 1SG 2334 ATOM 2334 C SER 284 10.320 4.77920.911 1.00 0.89 1SG 2335 ATOM 2335 O SER 284 9.572 5.170 20.013 1.000.89 1SG 2336 ATOM 2336 N GLY 285 10.080 3.642 21.606 1.00 0.73 1SG 2337ATOM 2337 CA GLY 285 8.914 2.831 21.360 1.00 0.73 1SG 2338 ATOM 2338 CGLY 285 9.068 1.551 22.135 1.00 0.73 1SG 2339 ATOM 2339 O GLY 285 10.0561.381 22.843 1.00 0.73 1SG 2340 ATOM 2340 N SER 286 8.105 0.602 22.0201.00 0.62 1SG 2341 ATOM 2341 CA SER 286 8.235 −0.612 22.789 1.00 0.621SG 2342 ATOM 2342 CB SER 286 7.126 −0.803 23.835 1.00 0.62 1SG 2343ATOM 2343 OG SER 286 7.322 −2.013 24.549 1.00 0.62 1SG 2344 ATOM 2344 CSER 286 8.213 −1.802 21.876 1.00 0.62 1SG 2345 ATOM 2345 O SER 286 7.388−1.892 20.966 1.00 0.62 1SG 2346 ATOM 2346 N ALA 287 9.166 −2.733 22.1071.00 0.58 1SG 2347 ATOM 2347 CA ALA 287 9.352 −3.926 21.328 1.00 0.581SG 2348 ATOM 2348 CB ALA 287 10.633 −4.673 21.732 1.00 0.58 1SG 2349ATOM 2349 C ALA 287 8.220 −4.887 21.519 1.00 0.58 1SG 2350 ATOM 2350 OALA 287 7.623 −5.352 20.545 1.00 0.58 1SG 2351 ATOM 2351 N HIS 288 7.886−5.218 22.787 1.00 0.79 1SG 2352 ATOM 2352 CA HIS 288 6.805 −6.12823.038 1.00 0.79 1SG 2353 ATOM 2353 ND1 HIS 288 6.490 −8.065 26.290 1.000.79 1SG 2354 ATOM 2354 CG HIS 288 6.928 −7.074 25.437 1.00 0.79 1SG2355 ATOM 2355 CB HIS 288 7.148 −7.303 23.975 1.00 0.79 1SG 2356 ATOM2356 NE2 HIS 288 6.805 −6.253 27.537 1.00 0.79 1SG 2357 ATOM 2357 CD2HIS 288 7.114 −5.974 26.215 1.00 0.79 1SG 2358 ATOM 2358 CE1 HIS 2886.435 −7.521 27.529 1.00 0.79 1SG 2359 ATOM 2359 C HIS 288 5.750 −5.25823.610 1.00 0.79 1SG 2360 ATOM 2360 O HIS 288 6.052 −4.211 24.175 1.000.79 1SG 2361 ATOM 2361 N PHE 289 4.468 −5.638 23.521 1.00 0.90 1SG 2362ATOM 2362 CA PHE 289 3.642 −4.495 23.737 1.00 0.90 1SG 2363 ATOM 2363 CBPHE 289 3.933 −3.485 22.614 1.00 0.90 1SG 2364 ATOM 2364 CG PHE 2892.893 −3.659 21.598 1.00 0.90 1SG 2365 ATOM 2365 CD1 PHE 289 2.983−4.834 20.892 1.00 0.90 1SG 2366 ATOM 2366 CD2 PHE 289 1.938 −2.71421.327 1.00 0.90 1SG 2367 ATOM 2367 CE1 PHE 289 2.100 −5.117 19.896 1.000.90 1SG 2368 ATOM 2368 CE2 PHE 289 1.046 −2.994 20.335 1.00 0.90 1SG2369 ATOM 2369 CZ PHE 289 1.142 −4.179 19.632 1.00 0.90 1SG 2370 ATOM2370 C PHE 289 2.197 −4.686 24.061 1.00 0.90 1SG 2371 ATOM 2371 O PHE289 1.688 −5.792 24.259 1.00 0.90 1SG 2372 ATOM 2372 N VAL 290 1.532−3.516 24.151 1.00 0.60 1SG 2373 ATOM 2373 CA VAL 290 0.198 −3.20524.590 1.00 0.60 1SG 2374 ATOM 2374 CB VAL 290 −0.255 −1.849 24.108 1.000.60 1SG 2375 ATOM 2375 CG1 VAL 290 −1.712 −1.598 24.548 1.00 0.60 1SG2376 ATOM 2376 CG2 VAL 290 0.736 −0.794 24.631 1.00 0.60 1SG 2377 ATOM2377 C VAL 290 −0.843 −4.166 24.134 1.00 0.60 1SG 2378 ATOM 2378 O VAL290 −1.202 −4.246 22.964 1.00 0.60 1SG 2379 ATOM 2379 N VAL 291 −1.367−4.957 25.082 1.00 0.47 1SG 2380 ATOM 2380 CA VAL 291 −2.490 −5.77624.768 1.00 0.47 1SG 2381 ATOM 2381 CB VAL 291 −2.259 −7.208 25.128 1.000.47 1SG 2382 ATOM 2382 CG1 VAL 291 −3.505 −8.014 24.747 1.00 0.47 1SG2383 ATOM 2383 CG2 VAL 291 −0.958 −7.663 24.428 1.00 0.47 1SG 2384 ATOM2384 C VAL 291 −3.582 −5.225 25.619 1.00 0.47 1SG 2385 ATOM 2385 O VAL291 −3.955 −5.798 26.644 1.00 0.47 1SG 2386 ATOM 2386 N SER 292 −4.155−4.081 25.189 1.00 0.81 1SG 2387 ATOM 2387 CA SER 292 −5.092 −3.42526.052 1.00 0.81 1SG 2388 ATOM 2388 CB SER 292 −5.381 −1.952 25.684 1.000.81 1SG 2389 ATOM 2389 OG SER 292 −6.149 −1.857 24.495 1.00 0.81 1SG2390 ATOM 2390 C SER 292 −6.388 −4.154 26.031 1.00 0.81 1SG 2391 ATOM2391 O SER 292 −7.412 −3.587 26.408 1.00 0.81 1SG 2392 ATOM 2392 N ARG293 −6.385 −5.422 25.574 1.00 1.17 1SG 2393 ATOM 2393 CA ARG 293 −7.618−6.135 25.517 1.00 1.17 1SG 2394 ATOM 2394 CB ARG 293 −7.588 −7.41824.654 1.00 1.17 1SG 2395 ATOM 2395 CG ARG 293 −8.952 −8.115 24.556 1.001.17 1SG 2396 ATOM 2396 CD ARG 293 −9.240 −9.035 25.744 1.00 1.17 1SG2397 ATOM 2397 NE ARG 293 −10.660 −9.484 25.694 1.00 1.17 1SG 2398 ATOM2398 CZ ARG 293 −11.189 −10.082 26.800 1.00 1.17 1SG 2399 ATOM 2399 NH1ARG 293 −10.406 −10.256 27.905 1.00 1.17 1SG 2400 ATOM 2400 NH2 ARG 293−12.488 −10.498 26.806 1.00 1.17 1SG 2401 ATOM 2401 C ARG 293 −7.905−6.525 26.921 1.00 1.17 1SG 2402 ATOM 2402 O ARG 293 −7.560 −7.61427.370 1.00 1.17 1SG 2403 ATOM 2403 N GLU 294 −8.505 −5.591 27.673 1.001.17 1SG 2404 ATOM 2404 CA GLU 294 −8.900 −5.803 29.029 1.00 1.17 1SG2405 ATOM 2405 CB GLU 294 −7.787 −6.340 29.951 1.00 1.17 1SG 2406 ATOM2406 CG GLU 294 −6.527 −5.482 30.057 1.00 1.17 1SG 2407 ATOM 2407 CD GLU294 −5.647 −6.140 31.113 1.00 1.17 1SG 2408 ATOM 2408 OE1 GLU 294 −5.887−5.868 32.322 1.00 1.17 1SG 2409 ATOM 2409 OE2 GLU 294 −4.741 −6.92630.732 1.00 1.17 1SG 2410 ATOM 2410 C GLU 294 −9.387 −4.483 29.537 1.001.17 1SG 2411 ATOM 2411 O GLU 294 −10.177 −3.816 28.860 1.00 1.17 1SG2412 ATOM 2412 N TYR 295 −8.949 −4.061 30.740 1.00 0.96 1SG 2413 ATOM2413 CA TYR 295 −9.425 −2.809 31.254 1.00 0.96 1SG 2414 ATOM 2414 CB TYR295 −10.389 −2.947 32.446 1.00 0.96 1SG 2415 ATOM 2415 CG TYR 295−11.613 −3.646 31.967 1.00 0.96 1SG 2416 ATOM 2416 CD1 TYR 295 −11.675−5.020 31.963 1.00 0.96 1SG 2417 ATOM 2417 CD2 TYR 295 −12.696 −2.92531.519 1.00 0.96 1SG 2418 ATOM 2418 CE1 TYR 295 −12.805 −5.669 31.5221.00 0.96 1SG 2419 ATOM 2419 CE2 TYR 295 −13.827 −3.568 31.077 1.00 0.961SG 2420 ATOM 2420 CZ TYR 295 −13.884 −4.941 31.080 1.00 0.96 1SG 2421ATOM 2421 OH TYR 295 −15.049 −5.596 30.626 1.00 0.96 1SG 2422 ATOM 2422C TYR 295 −8.261 −2.008 31.739 1.00 0.96 1SG 2423 ATOM 2423 O TYR 295−7.216 −2.555 32.088 1.00 0.96 1SG 2424 ATOM 2424 N VAL 296 −8.426−0.666 31.740 1.00 0.80 1SG 2425 ATOM 2425 CA VAL 296 −7.410 0.24032.192 1.00 0.80 1SG 2426 ATOM 2426 CB VAL 296 −6.404 0.559 31.127 1.000.80 1SG 2427 ATOM 2427 CG1 VAL 296 −5.642 −0.730 30.770 1.00 0.80 1SG2428 ATOM 2428 CG2 VAL 296 −7.151 1.183 29.939 1.00 0.80 1SG 2429 ATOM2429 C VAL 296 −8.088 1.528 32.539 1.00 0.80 1SG 2430 ATOM 2430 O VAL296 −7.538 2.611 32.346 1.00 0.80 1SG 2431 ATOM 2431 N GLU 297 −9.3261.432 33.051 1.00 0.78 1SG 2432 ATOM 2432 CA GLU 297 −10.098 2.58433.409 1.00 0.78 1SG 2433 ATOM 2433 CB GLU 297 −11.587 2.261 33.661 1.000.78 1SG 2434 ATOM 2434 CG GLU 297 −11.844 1.126 34.661 1.00 0.78 1SG2435 ATOM 2435 CD GLU 297 −11.683 1.646 36.082 1.00 0.78 1SG 2436 ATOM2436 OE1 GLU 297 −11.944 2.855 36.311 1.00 0.78 1SG 2437 ATOM 2437 OE2GLU 297 −11.296 0.829 36.963 1.00 0.78 1SG 2438 ATOM 2438 C GLU 297−9.557 3.279 34.621 1.00 0.78 1SG 2439 ATOM 2439 O GLU 297 −9.562 4.50334.675 1.00 0.78 1SG 2440 ATOM 2440 N TYR 298 −9.048 2.545 35.623 1.000.63 1SG 2441 ATOM 2441 CA TYR 298 −8.745 3.166 36.886 1.00 0.63 1SG2442 ATOM 2442 CB TYR 298 −8.328 2.135 37.954 1.00 0.63 1SG 2443 ATOM2443 CG TYR 298 −7.204 1.329 37.396 1.00 0.63 1SG 2444 ATOM 2444 CD1 TYR298 −7.479 0.220 36.623 1.00 0.63 1SG 2445 ATOM 2445 CD2 TYR 298 −5.8931.687 37.622 1.00 0.63 1SG 2446 ATOM 2446 CE1 TYR 298 −6.455 −0.53236.093 1.00 0.63 1SG 2447 ATOM 2447 CE2 TYR 298 −4.872 0.934 37.093 1.000.63 1SG 2448 ATOM 2448 CZ TYR 298 −5.148 −0.172 36.327 1.00 0.63 1SG2449 ATOM 2449 OH TYR 298 −4.091 −0.937 35.786 1.00 0.63 1SG 2450 ATOM2450 C TYR 298 −7.723 4.263 36.829 1.00 0.63 1SG 2451 ATOM 2451 O TYR298 −7.968 5.349 37.353 1.00 0.63 1SG 2452 ATOM 2452 N VAL 299 −6.5564.046 36.197 1.00 0.35 1SG 2453 ATOM 2453 CA VAL 299 −5.562 5.083 36.2431.00 0.35 1SG 2454 ATOM 2454 CB VAL 299 −4.242 4.681 35.637 1.00 0.351SG 2455 ATOM 2455 CG1 VAL 299 −3.329 5.916 35.596 1.00 0.35 1SG 2456ATOM 2456 CG2 VAL 299 −3.642 3.531 36.447 1.00 0.35 1SG 2457 ATOM 2457 CVAL 299 −6.044 6.279 35.488 1.00 0.35 1SG 2458 ATOM 2458 O VAL 299−6.138 7.382 36.023 1.00 0.35 1SG 2459 ATOM 2459 N LEU 300 −6.396 6.06534.210 1.00 0.32 1SG 2460 ATOM 2460 CA LEU 300 −6.761 7.093 33.279 1.000.32 1SG 2461 ATOM 2461 CB LEU 300 −6.833 6.549 31.846 1.00 0.32 1SG2462 ATOM 2462 CG LEU 300 −5.470 5.983 31.379 1.00 0.32 1SG 2463 ATOM2463 CD2 LEU 300 −4.361 7.022 31.585 1.00 0.32 1SG 2464 ATOM 2464 CD1LEU 300 −5.519 5.444 29.932 1.00 0.32 1SG 2465 ATOM 2465 C LEU 300−8.062 7.753 33.623 1.00 0.32 1SG 2466 ATOM 2466 O LEU 300 −8.253 8.92033.287 1.00 0.32 1SG 2467 ATOM 2467 N GLN 301 −8.996 7.011 34.257 1.000.46 1SG 2468 ATOM 2468 CA GLN 301 −10.324 7.458 34.604 1.00 0.46 1SG2469 ATOM 2469 CB GLN 301 −11.001 6.593 35.686 1.00 0.46 1SG 2470 ATOM2470 CG GLN 301 −12.420 7.028 36.053 1.00 0.46 1SG 2471 ATOM 2471 CD GLN301 −12.922 6.099 37.153 1.00 0.46 1SG 2472 ATOM 2472 OE1 GLN 301−12.162 5.336 37.750 1.00 0.46 1SG 2473 ATOM 2473 NE2 GLN 301 −14.2496.170 37.439 1.00 0.46 1SG 2474 ATOM 2474 C GLN 301 −10.251 8.848 35.1351.00 0.46 1SG 2475 ATOM 2475 O GLN 301 −9.638 9.115 36.168 1.00 0.46 1SG2476 ATOM 2476 N ASN 302 −10.912 9.762 34.407 1.00 0.58 1SG 2477 ATOM2477 CA ASN 302 −10.912 11.167 34.665 1.00 0.58 1SG 2478 ATOM 2478 CBASN 302 −11.863 11.879 33.682 1.00 0.58 1SG 2479 ATOM 2479 CG ASN 302−11.694 13.391 33.702 1.00 0.58 1SG 2480 ATOM 2480 OD1 ASN 302 −11.93214.029 32.678 1.00 0.58 1SG 2481 ATOM 2481 ND2 ASN 302 −11.301 13.98634.859 1.00 0.58 1SG 2482 ATOM 2482 C ASN 302 −11.430 11.387 36.048 1.000.58 1SG 2483 ATOM 2483 O ASN 302 −10.865 12.162 36.818 1.00 0.58 1SG2484 ATOM 2484 N GLN 303 −12.530 10.712 36.414 1.00 0.59 1SG 2485 ATOM2485 CA GLN 303 −13.059 10.967 37.718 1.00 0.59 1SG 2486 ATOM 2486 CBGLN 303 −14.419 10.286 37.959 1.00 0.59 1SG 2487 ATOM 2487 CG GLN 303−14.962 10.488 39.374 1.00 0.59 1SG 2488 ATOM 2488 CD GLN 303 −14.5319.281 40.196 1.00 0.59 1SG 2489 ATOM 2489 OE1 GLN 303 −14.938 8.15939.895 1.00 0.59 1SG 2490 ATOM 2490 NE2 GLN 303 −13.698 9.500 41.2491.00 0.59 1SG 2491 ATOM 2491 C GLN 303 −12.087 10.534 38.773 1.00 0.591SG 2492 ATOM 2492 O GLN 303 −11.807 11.288 39.704 1.00 0.59 1SG 2493ATOM 2493 N ASN 304 −11.516 9.320 38.657 1.00 0.65 1SG 2494 ATOM 2494 CAASN 304 −10.640 8.867 39.700 1.00 0.65 1SG 2495 ATOM 2495 CB ASN 304−10.280 7.375 39.613 1.00 0.65 1SG 2496 ATOM 2496 CG ASN 304 −9.7116.975 40.969 1.00 0.65 1SG 2497 ATOM 2497 OD1 ASN 304 −8.713 7.53041.429 1.00 0.65 1SG 2498 ATOM 2498 ND2 ASN 304 −10.367 5.983 41.6291.00 0.65 1SG 2499 ATOM 2499 C ASN 304 −9.376 9.669 39.702 1.00 0.65 1SG2500 ATOM 2500 O ASN 304 −8.839 9.996 40.760 1.00 0.65 1SG 2501 ATOM2501 N ILE 305 −8.873 10.033 38.507 1.00 0.94 1SG 2502 ATOM 2502 CA ILE305 −7.633 10.751 38.439 1.00 0.94 1SG 2503 ATOM 2503 CB ILE 305 −7.19611.048 37.027 1.00 0.94 1SG 2504 ATOM 2504 CG2 ILE 305 −8.157 12.07936.421 1.00 0.94 1SG 2505 ATOM 2505 CG1 ILE 305 −5.725 11.498 36.9831.00 0.94 1SG 2506 ATOM 2506 CD1 ILE 305 −5.459 12.864 37.612 1.00 0.941SG 2507 ATOM 2507 C ILE 305 −7.807 12.024 39.195 1.00 0.94 1SG 2508ATOM 2508 O ILE 305 −6.891 12.450 39.903 1.00 0.94 1SG 2509 ATOM 2509 NGLN 306 −9.003 12.646 39.076 1.00 1.21 1SG 2510 ATOM 2510 CA GLN 306−9.295 13.862 39.778 1.00 1.21 1SG 2511 ATOM 2511 CB GLN 306 −10.75814.330 39.698 1.00 1.21 1SG 2512 ATOM 2512 CG GLN 306 −10.991 15.62440.484 1.00 1.21 1SG 2513 ATOM 2513 CD GLN 306 −12.371 16.172 40.1601.00 1.21 1SG 2514 ATOM 2514 OE1 GLN 306 −12.896 17.036 40.863 1.00 1.211SG 2515 ATOM 2515 NE2 GLN 306 −12.981 15.657 39.059 1.00 1.21 1SG 2516ATOM 2516 C GLN 306 −8.948 13.672 41.207 1.00 1.21 1SG 2517 ATOM 2517 OGLN 306 −9.366 12.717 41.859 1.00 1.21 1SG 2518 ATOM 2518 N LYS 307−8.142 14.629 41.692 1.00 1.29 1SG 2519 ATOM 2519 CA LYS 307 −7.49414.656 42.960 1.00 1.29 1SG 2520 ATOM 2520 CB LYS 307 −7.345 13.26343.590 1.00 1.29 1SG 2521 ATOM 2521 CG LYS 307 −6.833 13.219 45.022 1.001.29 1SG 2522 ATOM 2522 CD LYS 307 −7.224 11.915 45.721 1.00 1.29 1SG2523 ATOM 2523 CE LYS 307 −8.679 11.924 46.197 1.00 1.29 1SG 2524 ATOM2524 NZ LYS 307 −8.836 12.902 47.295 1.00 1.29 1SG 2525 ATOM 2525 C LYS307 −6.159 15.077 42.491 1.00 1.29 1SG 2526 ATOM 2526 O LYS 307 −5.94616.258 42.216 1.00 1.29 1SG 2527 ATOM 2527 N PHE 308 −5.252 14.09342.333 1.00 1.19 1SG 2528 ATOM 2528 CA PHE 308 −4.009 14.343 41.675 1.001.19 1SG 2529 ATOM 2529 CB PHE 308 −4.187 15.183 40.400 1.00 1.19 1SG2530 ATOM 2530 CG PHE 308 −2.884 15.123 39.693 1.00 1.19 1SG 2531 ATOM2531 CD1 PHE 308 −1.867 16.011 39.968 1.00 1.19 1SG 2532 ATOM 2532 CD2PHE 308 −2.694 14.152 38.744 1.00 1.19 1SG 2533 ATOM 2533 CE1 PHE 308−0.673 15.914 39.293 1.00 1.19 1SG 2534 ATOM 2534 CE2 PHE 308 −1.50014.054 38.072 1.00 1.19 1SG 2535 ATOM 2535 CZ PHE 308 −0.487 14.94438.338 1.00 1.19 1SG 2536 ATOM 2536 C PHE 308 −3.078 15.076 42.578 1.001.19 1SG 2537 ATOM 2537 O PHE 308 −2.049 14.544 42.990 1.00 1.19 1SG2538 ATOM 2538 N MET 309 −3.443 16.322 42.910 1.00 0.95 1SG 2539 ATOM2539 CA MET 309 −2.645 17.221 43.683 1.00 0.95 1SG 2540 ATOM 2540 CB MET309 −3.302 18.599 43.869 1.00 0.95 1SG 2541 ATOM 2541 CG MET 309 −2.51819.502 44.828 1.00 0.95 1SG 2542 ATOM 2542 SD MET 309 −0.861 20.00244.250 1.00 0.95 1SG 2543 ATOM 2543 CE MET 309 −1.419 20.891 42.767 1.000.95 1SG 2544 ATOM 2544 C MET 309 −2.337 16.690 45.050 1.00 0.95 1SG2545 ATOM 2545 O MET 309 −1.223 16.881 45.536 1.00 0.95 1SG 2546 ATOM2546 N GLU 310 −3.282 16.016 45.738 1.00 0.75 1SG 2547 ATOM 2547 CA GLU310 −2.917 15.614 47.071 1.00 0.75 1SG 2548 ATOM 2548 CB GLU 310 −4.05415.062 47.955 1.00 0.75 1SG 2549 ATOM 2549 CG GLU 310 −5.229 14.41347.237 1.00 0.75 1SG 2550 ATOM 2550 CD GLU 310 −6.371 15.392 47.474 1.000.75 1SG 2551 ATOM 2551 OE1 GLU 310 −6.271 16.173 48.456 1.00 0.75 1SG2552 ATOM 2552 OE2 GLU 310 −7.359 15.378 46.694 1.00 0.75 1SG 2553 ATOM2553 C GLU 310 −1.753 14.674 47.079 1.00 0.75 1SG 2554 ATOM 2554 O GLU310 −0.829 14.849 47.872 1.00 0.75 1SG 2555 ATOM 2555 N TRP 311 −1.73613.656 46.202 1.00 0.57 1SG 2556 ATOM 2556 CA TRP 311 −0.581 12.80746.218 1.00 0.57 1SG 2557 ATOM 2557 CB TRP 311 −0.680 11.583 45.303 1.000.57 1SG 2558 ATOM 2558 CG TRP 311 −1.429 10.436 45.911 1.00 0.57 1SG2559 ATOM 2559 CD2 TRP 311 −1.384 9.110 45.374 1.00 0.57 1SG 2560 ATOM2560 CD1 TRP 311 −2.188 10.376 47.043 1.00 0.57 1SG 2561 ATOM 2561 NE1TRP 311 −2.620 9.087 47.245 1.00 0.57 1SG 2562 ATOM 2562 CE2 TRP 311−2.139 8.300 46.216 1.00 0.57 1SG 2563 ATOM 2563 CE3 TRP 311 −0.7698.615 44.259 1.00 0.57 1SG 2564 ATOM 2564 CZ2 TRP 311 −2.275 6.96645.968 1.00 0.57 1SG 2565 ATOM 2565 CZ3 TRP 311 −0.917 7.271 44.003 1.000.57 1SG 2566 ATOM 2566 CH2 TRP 311 −1.657 6.466 44.842 1.00 0.57 1SG2567 ATOM 2567 C TRP 311 0.633 13.554 45.773 1.00 0.57 1SG 2568 ATOM2568 O TRP 311 1.666 13.525 46.443 1.00 0.57 1SG 2569 ATOM 2569 N ALA312 0.533 14.271 44.639 1.00 0.45 1SG 2570 ATOM 2570 CA ALA 312 1.70514.890 44.095 1.00 0.45 1SG 2571 ATOM 2571 CB ALA 312 1.440 15.59242.752 1.00 0.45 1SG 2572 ATOM 2572 C ALA 312 2.261 15.906 45.040 1.000.45 1SG 2573 ATOM 2573 O ALA 312 3.450 15.895 45.351 1.00 0.45 1SG 2574ATOM 2574 N LYS 313 1.408 16.806 45.550 1.00 0.52 1SG 2575 ATOM 2575 CALYS 313 1.921 17.840 46.403 1.00 0.52 1SG 2576 ATOM 2576 CB LYS 3130.909 18.954 46.728 1.00 0.52 1SG 2577 ATOM 2577 CG LYS 313 −0.15318.550 47.749 1.00 0.52 1SG 2578 ATOM 2578 CD LYS 313 −0.912 19.74548.332 1.00 0.52 1SG 2579 ATOM 2579 CE LYS 313 −0.040 20.680 49.175 1.000.52 1SG 2580 ATOM 2580 NZ LYS 313 −0.808 21.887 49.557 1.00 0.52 1SG2581 ATOM 2581 C LYS 313 2.392 17.265 47.707 1.00 0.52 1SG 2582 ATOM2582 O LYS 313 3.341 17.778 48.296 1.00 0.52 1SG 2583 ATOM 2583 N ASP314 1.735 16.200 48.210 1.00 0.59 1SG 2584 ATOM 2584 CA ASP 314 2.08915.658 49.499 1.00 0.59 1SG 2585 ATOM 2585 CB ASP 314 1.176 14.51649.981 1.00 0.59 1SG 2586 ATOM 2586 CG ASP 314 1.609 14.123 51.395 1.000.59 1SG 2587 ATOM 2587 OD1 ASP 314 2.218 14.984 52.088 1.00 0.59 1SG2588 ATOM 2588 OD2 ASP 314 1.330 12.964 51.805 1.00 0.59 1SG 2589 ATOM2589 C ASP 314 3.475 15.089 49.497 1.00 0.59 1SG 2590 ATOM 2590 O ASP314 4.236 15.316 50.436 1.00 0.59 1SG 2591 ATOM 2591 N THR 315 3.84914.336 48.445 1.00 0.69 1SG 2592 ATOM 2592 CA THR 315 5.133 13.69648.470 1.00 0.69 1SG 2593 ATOM 2593 CB THR 315 5.424 12.844 47.270 1.000.69 1SG 2594 ATOM 2594 OG1 THR 315 6.688 12.212 47.421 1.00 0.69 1SG2595 ATOM 2595 CG2 THR 315 5.403 13.724 46.010 1.00 0.69 1SG 2596 ATOM2596 C THR 315 6.203 14.731 48.581 1.00 0.69 1SG 2597 ATOM 2597 O THR315 6.061 15.849 48.090 1.00 0.69 1SG 2598 ATOM 2598 N TYR 316 7.31514.374 49.258 1.00 0.76 1SG 2599 ATOM 2599 CA TYR 316 8.369 15.32949.424 1.00 0.76 1SG 2600 ATOM 2600 CB TYR 316 9.328 15.036 50.598 1.000.76 1SG 2601 ATOM 2601 CG TYR 316 10.077 13.774 50.337 1.00 0.76 1SG2602 ATOM 2602 CD1 TYR 316 9.471 12.553 50.515 1.00 0.76 1SG 2603 ATOM2603 CD2 TYR 316 11.394 13.816 49.938 1.00 0.76 1SG 2604 ATOM 2604 CE1TYR 316 10.164 11.390 50.278 1.00 0.76 1SG 2605 ATOM 2605 CE2 TYR 31612.093 12.656 49.701 1.00 0.76 1SG 2606 ATOM 2606 CZ TYR 316 11.47511.440 49.869 1.00 0.76 1SG 2607 ATOM 2607 OH TYR 316 12.188 10.24649.626 1.00 0.76 1SG 2608 ATOM 2608 C TYR 316 9.145 15.383 48.153 1.000.76 1SG 2609 ATOM 2609 O TYR 316 9.020 14.513 47.292 1.00 0.76 1SG 2610ATOM 2610 N SER 317 9.959 16.441 47.997 1.00 0.72 1SG 2611 ATOM 2611 CASER 317 10.693 16.602 46.780 1.00 0.72 1SG 2612 ATOM 2612 CB SER 31710.723 18.055 46.281 1.00 0.72 1SG 2613 ATOM 2613 OG SER 317 11.46418.148 45.073 1.00 0.72 1SG 2614 ATOM 2614 C SER 317 12.105 16.18046.998 1.00 0.72 1SG 2615 ATOM 2615 O SER 317 12.828 16.730 47.830 1.000.72 1SG 2616 ATOM 2616 N PRO 318 12.485 15.173 46.268 1.00 0.71 1SG2617 ATOM 2617 CA PRO 318 13.851 14.742 46.338 1.00 0.71 1SG 2618 ATOM2618 CD PRO 318 11.577 14.045 46.130 1.00 0.71 1SG 2619 ATOM 2619 CB PRO318 13.863 13.274 45.928 1.00 0.71 1SG 2620 ATOM 2620 CG PRO 318 12.45112.792 46.287 1.00 0.71 1SG 2621 ATOM 2621 C PRO 318 14.682 15.61345.458 1.00 0.71 1SG 2622 ATOM 2622 O PRO 318 14.125 16.328 44.627 1.000.71 1SG 2623 ATOM 2623 N ASP 319 16.015 15.571 45.634 1.00 0.65 1SG2624 ATOM 2624 CA ASP 319 16.908 16.376 44.854 1.00 0.65 1SG 2625 ATOM2625 CB ASP 319 18.063 16.976 45.673 1.00 0.65 1SG 2626 ATOM 2626 CG ASP319 17.484 18.045 46.589 1.00 0.65 1SG 2627 ATOM 2627 OD1 ASP 319 16.27418.363 46.437 1.00 0.65 1SG 2628 ATOM 2628 OD2 ASP 319 18.243 18.55747.455 1.00 0.65 1SG 2629 ATOM 2629 C ASP 319 17.517 15.514 43.794 1.000.65 1SG 2630 ATOM 2630 O ASP 319 16.853 14.677 43.185 1.00 0.65 1SG2631 ATOM 2631 N GLU 320 18.826 15.729 43.561 1.00 0.67 1SG 2632 ATOM2632 CA GLU 320 19.616 15.047 42.577 1.00 0.67 1SG 2633 ATOM 2633 CB GLU320 21.081 15.518 42.553 1.00 0.67 1SG 2634 ATOM 2634 CG GLU 320 21.93814.801 41.506 1.00 0.67 1SG 2635 ATOM 2635 CD GLU 320 21.559 15.32140.127 1.00 0.67 1SG 2636 ATOM 2636 OE1 GLU 320 20.710 16.249 40.0531.00 0.67 1SG 2637 ATOM 2637 OE2 GLU 320 22.117 14.793 39.128 1.00 0.671SG 2638 ATOM 2638 C GLU 320 19.616 13.594 42.909 1.00 0.67 1SG 2639ATOM 2639 O GLU 320 19.856 12.752 42.044 1.00 0.67 1SG 2640 ATOM 2640 NTYR 321 19.331 13.270 44.182 1.00 0.51 1SG 2641 ATOM 2641 CA TYR 32119.352 11.911 44.639 1.00 0.51 1SG 2642 ATOM 2642 CB TYR 321 18.82211.747 46.073 1.00 0.51 1SG 2643 ATOM 2643 CG TYR 321 19.771 12.41547.007 1.00 0.51 1SG 2644 ATOM 2644 CD1 TYR 321 19.686 13.768 47.2491.00 0.51 1SG 2645 ATOM 2645 CD2 TYR 321 20.749 11.687 47.646 1.00 0.511SG 2646 ATOM 2646 CE1 TYR 321 20.563 14.383 48.112 1.00 0.51 1SG 2647ATOM 2647 CE2 TYR 321 21.629 12.295 48.510 1.00 0.51 1SG 2648 ATOM 2648CZ TYR 321 21.536 13.646 48.744 1.00 0.51 1SG 2649 ATOM 2649 OH TYR 32122.436 14.275 49.630 1.00 0.51 1SG 2650 ATOM 2650 C TYR 321 18.46911.107 43.744 1.00 0.51 1SG 2651 ATOM 2651 O TYR 321 18.733 9.931 43.5051.00 0.51 1SG 2652 ATOM 2652 N LEU 322 17.395 11.716 43.210 1.00 0.191SG 2653 ATOM 2653 CA LEU 322 16.513 10.976 42.360 1.00 0.19 1SG 2654ATOM 2654 CB LEU 322 15.382 11.844 41.782 1.00 0.19 1SG 2655 ATOM 2655CG LEU 322 14.426 11.066 40.856 1.00 0.19 1SG 2656 ATOM 2656 CD2 LEU 32213.483 12.024 40.098 1.00 0.19 1SG 2657 ATOM 2657 CD1 LEU 322 13.6679.981 41.633 1.00 0.19 1SG 2658 ATOM 2658 C LEU 322 17.316 10.457 41.2131.00 0.19 1SG 2659 ATOM 2659 O LEU 322 17.213 9.288 40.842 1.00 0.19 1SG2660 ATOM 2660 N TRP 323 18.178 11.316 40.620 1.00 0.12 1SG 2661 ATOM2661 CA TRP 323 18.988 10.900 39.515 1.00 0.12 1SG 2662 ATOM 2662 CB TRP323 19.845 12.035 38.929 1.00 0.12 1SG 2663 ATOM 2663 CG TRP 323 20.70911.601 37.768 1.00 0.12 1SG 2664 ATOM 2664 CD2 TRP 323 20.214 11.39136.436 1.00 0.12 1SG 2665 ATOM 2665 CD1 TRP 323 22.038 11.308 37.7371.00 0.12 1SG 2666 ATOM 2666 NE1 TRP 323 22.408 10.930 36.467 1.00 0.121SG 2667 ATOM 2667 CE2 TRP 323 21.295 10.975 35.658 1.00 0.12 1SG 2668ATOM 2668 CE3 TRP 323 18.963 11.526 35.911 1.00 0.12 1SG 2669 ATOM 2669CZ2 TRP 323 21.137 10.689 34.331 1.00 0.12 1SG 2670 ATOM 2670 CZ3 TRP323 18.811 11.243 34.572 1.00 0.12 1SG 2671 ATOM 2671 CH2 TRP 323 19.87510.832 33.798 1.00 0.12 1SG 2672 ATOM 2672 C TRP 323 19.916 9.829 39.9901.00 0.12 1SG 2673 ATOM 2673 O TRP 323 20.175 8.856 39.281 1.00 0.12 1SG2674 ATOM 2674 N ALA 324 20.428 9.984 41.224 1.00 0.18 1SG 2675 ATOM2675 CA ALA 324 21.350 9.043 41.783 1.00 0.18 1SG 2676 ATOM 2676 CB ALA324 21.832 9.440 43.188 1.00 0.18 1SG 2677 ATOM 2677 C ALA 324 20.6547.728 41.895 1.00 0.18 1SG 2678 ATOM 2678 O ALA 324 21.283 6.680 41.7531.00 0.18 1SG 2679 ATOM 2679 N THR 325 19.331 7.764 42.155 1.00 0.41 1SG2680 ATOM 2680 CA THR 325 18.536 6.582 42.318 1.00 0.41 1SG 2681 ATOM2681 CB THR 325 18.854 5.498 41.319 1.00 0.41 1SG 2682 ATOM 2682 OG1 THR325 18.735 6.018 40.003 1.00 0.41 1SG 2683 ATOM 2683 CG2 THR 325 17.8574.336 41.482 1.00 0.41 1SG 2684 ATOM 2684 C THR 325 18.784 6.098 43.7121.00 0.41 1SG 2685 ATOM 2685 O THR 325 18.647 4.918 44.031 1.00 0.41 1SG2686 ATOM 2686 N ILE 326 19.162 7.032 44.602 1.00 0.67 1SG 2687 ATOM2687 CA ILE 326 19.350 6.648 45.967 1.00 0.67 1SG 2688 ATOM 2688 CB ILE326 20.083 7.668 46.790 1.00 0.67 1SG 2689 ATOM 2689 CG2 ILE 326 19.1978.921 46.886 1.00 0.67 1SG 2690 ATOM 2690 CG1 ILE 326 20.475 7.07648.154 1.00 0.67 1SG 2691 ATOM 2691 CD1 ILE 326 21.514 5.959 48.058 1.000.67 1SG 2692 ATOM 2692 C ILE 326 17.980 6.506 46.534 1.00 0.67 1SG 2693ATOM 2693 O ILE 326 17.036 7.099 46.015 1.00 0.67 1SG 2694 ATOM 2694 NGLN 327 17.845 5.723 47.622 1.00 0.76 1SG 2695 ATOM 2695 CA GLN 32716.559 5.488 48.216 1.00 0.76 1SG 2696 ATOM 2696 CB GLN 327 15.969 6.73548.893 1.00 0.76 1SG 2697 ATOM 2697 CG GLN 327 16.796 7.228 50.081 1.000.76 1SG 2698 ATOM 2698 CD GLN 327 16.109 8.456 50.660 1.00 0.76 1SG2699 ATOM 2699 OE1 GLN 327 15.086 8.909 50.150 1.00 0.76 1SG 2700 ATOM2700 NE2 GLN 327 16.690 9.017 51.754 1.00 0.76 1SG 2701 ATOM 2701 C GLN327 15.630 5.035 47.139 1.00 0.76 1SG 2702 ATOM 2702 O GLN 327 14.9075.829 46.544 1.00 0.76 1SG 2703 ATOM 2703 N ARG 328 15.624 3.720 46.8541.00 0.91 1SG 2704 ATOM 2704 CA ARG 328 14.804 3.198 45.798 1.00 0.911SG 2705 ATOM 2705 CB ARG 328 14.859 1.666 45.685 1.00 0.91 1SG 2706ATOM 2706 CG ARG 328 16.236 1.136 45.283 1.00 0.91 1SG 2707 ATOM 2707 CDARG 328 16.514 1.223 43.781 1.00 0.91 1SG 2708 ATOM 2708 NE ARG 32815.543 0.328 43.090 1.00 0.91 1SG 2709 ATOM 2709 CZ ARG 328 15.844−0.989 42.898 1.00 0.91 1SG 2710 ATOM 2710 NH1 ARG 328 17.034 −1.48843.345 1.00 0.91 1SG 2711 ATOM 2711 NH2 ARG 328 14.957 −1.808 42.2611.00 0.91 1SG 2712 ATOM 2712 C ARG 328 13.379 3.586 46.025 1.00 0.91 1SG2713 ATOM 2713 O ARG 328 13.025 4.197 47.032 1.00 0.91 1SG 2714 ATOM2714 N ILE 329 12.510 3.224 45.063 1.00 1.04 1SG 2715 ATOM 2715 CA ILE329 11.128 3.577 45.162 1.00 1.04 1SG 2716 ATOM 2716 CB ILE 329 10.3113.298 43.912 1.00 1.04 1SG 2717 ATOM 2717 CG2 ILE 329 10.512 1.86443.406 1.00 1.04 1SG 2718 ATOM 2718 CG1 ILE 329 8.847 3.717 44.128 1.001.04 1SG 2719 ATOM 2719 CD1 ILE 329 8.022 3.718 42.843 1.00 1.04 1SG2720 ATOM 2720 C ILE 329 10.518 2.962 46.383 1.00 1.04 1SG 2721 ATOM2721 O ILE 329 9.591 3.553 46.935 1.00 1.04 1SG 2722 ATOM 2722 N PRO 33010.951 1.828 46.872 1.00 1.01 1SG 2723 ATOM 2723 CA PRO 330 10.332 1.36248.077 1.00 1.01 1SG 2724 ATOM 2724 CD PRO 330 11.400 0.723 46.041 1.001.01 1SG 2725 ATOM 2725 CB PRO 330 10.644 −0.129 48.174 1.00 1.01 1SG2726 ATOM 2726 CG PRO 330 10.869 −0.550 46.714 1.00 1.01 1SG 2727 ATOM2727 C PRO 330 10.883 2.147 49.218 1.00 1.01 1SG 2728 ATOM 2728 O PRO330 10.267 2.166 50.282 1.00 1.01 1SG 2729 ATOM 2729 N GLU 331 12.0482.792 49.019 1.00 0.93 1SG 2730 ATOM 2730 CA GLU 331 12.670 3.511 50.0891.00 0.93 1SG 2731 ATOM 2731 CB GLU 331 14.031 4.108 49.694 1.00 0.931SG 2732 ATOM 2732 CG GLU 331 14.821 4.658 50.882 1.00 0.93 1SG 2733ATOM 2733 CD GLU 331 15.367 3.473 51.666 1.00 0.93 1SG 2734 ATOM 2734OE1 GLU 331 15.075 2.314 51.266 1.00 0.93 1SG 2735 ATOM 2735 OE2 GLU 33116.084 3.710 52.675 1.00 0.93 1SG 2736 ATOM 2736 C GLU 331 11.783 4.63950.499 1.00 0.93 1SG 2737 ATOM 2737 O GLU 331 11.488 4.795 51.683 1.000.93 1SG 2738 ATOM 2738 N VAL 332 11.302 5.426 49.515 1.00 0.75 1SG 2739ATOM 2739 CA VAL 332 10.486 6.575 49.792 1.00 0.75 1SG 2740 ATOM 2740 CBVAL 332 10.813 7.367 51.050 1.00 0.75 1SG 2741 ATOM 2741 CG1 VAL 33212.298 7.748 51.152 1.00 0.75 1SG 2742 ATOM 2742 CG2 VAL 332 9.858 8.57151.096 1.00 0.75 1SG 2743 ATOM 2743 C VAL 332 10.417 7.451 48.578 1.000.75 1SG 2744 ATOM 2744 O VAL 332 9.337 7.558 47.998 1.00 0.75 1SG 2745ATOM 2745 N PRO 333 11.476 8.100 48.149 1.00 0.49 1SG 2746 ATOM 2746 CAPRO 333 11.382 9.007 47.039 1.00 0.49 1SG 2747 ATOM 2747 CD PRO 33312.814 7.525 48.205 1.00 0.49 1SG 2748 ATOM 2748 CB PRO 333 12.799 9.50946.813 1.00 0.49 1SG 2749 ATOM 2749 CG PRO 333 13.637 8.270 47.140 1.000.49 1SG 2750 ATOM 2750 C PRO 333 10.879 8.320 45.802 1.00 0.49 1SG 2751ATOM 2751 O PRO 333 10.735 9.012 44.798 1.00 0.49 1SG 2752 ATOM 2752 NGLY 334 10.632 6.992 45.816 1.00 0.29 1SG 2753 ATOM 2753 CA GLY 33410.107 6.329 44.658 1.00 0.29 1SG 2754 ATOM 2754 C GLY 334 8.868 7.07944.303 1.00 0.29 1SG 2755 ATOM 2755 O GLY 334 8.564 7.287 43.130 1.000.29 1SG 2756 ATOM 2756 N SER 335 8.100 7.487 45.326 1.00 0.39 1SG 2757ATOM 2757 CA SER 335 7.015 8.377 45.056 1.00 0.39 1SG 2758 ATOM 2758 CBSER 335 5.779 8.145 45.941 1.00 0.39 1SG 2759 ATOM 2759 OG SER 335 5.2076.875 45.663 1.00 0.39 1SG 2760 ATOM 2760 C SER 335 7.575 9.707 45.4291.00 0.39 1SG 2761 ATOM 2761 O SER 335 7.745 10.001 46.610 1.00 0.39 1SG2762 ATOM 2762 N LEU 336 7.909 10.545 44.430 1.00 0.55 1SG 2763 ATOM2763 CA LEU 336 8.534 11.780 44.791 1.00 0.55 1SG 2764 ATOM 2764 CB LEU336 10.067 11.671 44.799 1.00 0.55 1SG 2765 ATOM 2765 CG LEU 336 10.71711.523 43.404 1.00 0.55 1SG 2766 ATOM 2766 CD2 LEU 336 10.871 12.86542.675 1.00 0.55 1SG 2767 ATOM 2767 CD1 LEU 336 10.031 10.430 42.5691.00 0.55 1SG 2768 ATOM 2768 C LEU 336 8.156 12.816 43.792 1.00 0.55 1SG2769 ATOM 2769 O LEU 336 7.511 12.525 42.787 1.00 0.55 1SG 2770 ATOM2770 N SER 337 8.538 14.076 44.068 1.00 0.45 1SG 2771 ATOM 2771 CA SER337 8.266 15.125 43.136 1.00 0.45 1SG 2772 ATOM 2772 CB SER 337 7.12216.058 43.572 1.00 0.45 1SG 2773 ATOM 2773 OG SER 337 5.893 15.34643.614 1.00 0.45 1SG 2774 ATOM 2774 C SER 337 9.504 15.955 43.029 1.000.45 1SG 2775 ATOM 2775 O SER 337 10.222 16.151 44.008 1.00 0.45 1SG2776 ATOM 2776 N LEU 338 9.803 16.445 41.812 1.00 0.36 1SG 2777 ATOM2777 CA LEU 338 10.927 17.320 41.661 1.00 0.36 1SG 2778 ATOM 2778 CB LEU338 11.813 17.019 40.439 1.00 0.36 1SG 2779 ATOM 2779 CG LEU 338 12.44215.615 40.449 1.00 0.36 1SG 2780 ATOM 2780 CD2 LEU 338 13.558 15.49539.399 1.00 0.36 1SG 2781 ATOM 2781 CD1 LEU 338 11.365 14.530 40.2971.00 0.36 1SG 2782 ATOM 2782 C LEU 338 10.325 18.661 41.416 1.00 0.361SG 2783 ATOM 2783 O LEU 338 9.503 18.819 40.516 1.00 0.36 1SG 2784 ATOM2784 N SER 339 10.702 19.669 42.219 1.00 0.37 1SG 2785 ATOM 2785 CA SER339 10.093 20.946 42.009 1.00 0.37 1SG 2786 ATOM 2786 CB SER 339 9.57721.606 43.300 1.00 0.37 1SG 2787 ATOM 2787 OG SER 339 10.660 21.88944.174 1.00 0.37 1SG 2788 ATOM 2788 C SER 339 11.111 21.854 41.412 1.000.37 1SG 2789 ATOM 2789 O SER 339 12.244 21.939 41.885 1.00 0.37 1SG2790 ATOM 2790 N TYR 340 10.729 22.548 40.325 1.00 0.57 1SG 2791 ATOM2791 CA TYR 340 11.642 23.474 39.735 1.00 0.57 1SG 2792 ATOM 2792 CB TYR340 11.890 23.256 38.229 1.00 0.57 1SG 2793 ATOM 2793 CG TYR 340 10.61123.364 37.472 1.00 0.57 1SG 2794 ATOM 2794 CD1 TYR 340 9.832 22.24937.264 1.00 0.57 1SG 2795 ATOM 2795 CD2 TYR 340 10.192 24.571 36.9641.00 0.57 1SG 2796 ATOM 2796 CE1 TYR 340 8.652 22.330 36.566 1.00 0.571SG 2797 ATOM 2797 CE2 TYR 340 9.011 24.657 36.264 1.00 0.57 1SG 2798ATOM 2798 CZ TYR 340 8.241 23.538 36.061 1.00 0.57 1SG 2799 ATOM 2799 OHTYR 340 7.031 23.631 35.342 1.00 0.57 1SG 2800 ATOM 2800 C TYR 34011.090 24.837 39.978 1.00 0.57 1SG 2801 ATOM 2801 O TYR 340 9.876 25.03440.024 1.00 0.57 1SG 2802 ATOM 2802 N LYS 341 11.992 25.815 40.173 1.000.85 1SG 2803 ATOM 2803 CA LYS 341 11.581 27.145 40.501 1.00 0.85 1SG2804 ATOM 2804 CB LYS 341 12.758 28.042 40.931 1.00 0.85 1SG 2805 ATOM2805 CG LYS 341 12.346 29.340 41.629 1.00 0.85 1SG 2806 ATOM 2806 CD LYS341 13.503 30.055 42.330 1.00 0.85 1SG 2807 ATOM 2807 CE LYS 341 13.08831.352 43.023 1.00 0.85 1SG 2808 ATOM 2808 NZ LYS 341 12.661 32.34942.017 1.00 0.85 1SG 2809 ATOM 2809 C LYS 341 10.926 27.749 39.303 1.000.85 1SG 2810 ATOM 2810 O LYS 341 10.620 27.065 38.328 1.00 0.85 1SG2811 ATOM 2811 N TYR 342 10.676 29.068 39.372 1.00 0.89 1SG 2812 ATOM2812 CA TYR 342 10.049 29.795 38.312 1.00 0.89 1SG 2813 ATOM 2813 CB TYR342 9.748 31.254 38.704 1.00 0.89 1SG 2814 ATOM 2814 CG TYR 342 9.06831.924 37.558 1.00 0.89 1SG 2815 ATOM 2815 CD1 TYR 342 9.790 32.51036.544 1.00 0.89 1SG 2816 ATOM 2816 CD2 TYR 342 7.694 31.963 37.506 1.000.89 1SG 2817 ATOM 2817 CE1 TYR 342 9.149 33.124 35.494 1.00 0.89 1SG2818 ATOM 2818 CE2 TYR 342 7.047 32.576 36.459 1.00 0.89 1SG 2819 ATOM2819 CZ TYR 342 7.775 33.157 35.450 1.00 0.89 1SG 2820 ATOM 2820 OH TYR342 7.114 33.787 34.374 1.00 0.89 1SG 2821 ATOM 2821 C TYR 342 11.02229.808 37.183 1.00 0.89 1SG 2822 ATOM 2822 O TYR 342 10.651 29.95936.020 1.00 0.89 1SG 2823 ATOM 2823 N ASP 343 12.315 29.642 37.509 1.000.56 1SG 2824 ATOM 2824 CA ASP 343 13.318 29.679 36.491 1.00 0.56 1SG2825 ATOM 2825 CB ASP 343 14.748 29.475 37.027 1.00 0.56 1SG 2826 ATOM2826 CG ASP 343 15.737 29.743 35.898 1.00 0.56 1SG 2827 ATOM 2827 OD1ASP 343 15.281 30.056 34.766 1.00 0.56 1SG 2828 ATOM 2828 OD2 ASP 34316.966 29.646 36.159 1.00 0.56 1SG 2829 ATOM 2829 C ASP 343 13.03828.593 35.509 1.00 0.56 1SG 2830 ATOM 2830 O ASP 343 12.879 27.42835.869 1.00 0.56 1SG 2831 ATOM 2831 N THE 344 12.951 28.980 34.223 1.000.27 1SG 2832 ATOM 2832 CA THR 344 12.747 28.052 33.156 1.00 0.27 1SG2833 ATOM 2833 CB THR 344 12.606 28.723 31.823 1.00 0.27 1SG 2834 ATOM2834 OG1 THR 344 13.792 29.438 31.507 1.00 0.27 1SG 2835 ATOM 2835 CG2THR 344 11.414 29.690 31.887 1.00 0.27 1SG 2836 ATOM 2836 C THR 34413.972 27.204 33.110 1.00 0.27 1SG 2837 ATOM 2837 O THR 344 13.91426.011 32.823 1.00 0.27 1SG 2838 ATOM 2838 N SER 345 15.130 27.81433.411 1.00 0.35 1SG 2839 ATOM 2839 CA SER 345 16.372 27.106 33.374 1.000.35 1SG 2840 ATOM 2840 CB SER 345 17.573 27.976 33.781 1.00 0.35 1SG2841 ATOM 2841 OG SER 345 18.771 27.217 33.717 1.00 0.35 1SG 2842 ATOM2842 C SER 345 16.289 25.975 34.347 1.00 0.35 1SG 2843 ATOM 2843 O SER345 16.767 24.876 34.074 1.00 0.35 1SG 2844 ATOM 2844 N ASP 346 15.66926.212 35.516 1.00 0.59 1SG 2845 ATOM 2845 CA ASP 346 15.600 25.17336.501 1.00 0.59 1SG 2846 ATOM 2846 CB ASP 346 14.870 25.623 37.781 1.000.59 1SG 2847 ATOM 2847 CG ASP 346 15.049 24.546 38.842 1.00 0.59 1SG2848 ATOM 2848 OD1 ASP 346 15.593 23.461 38.504 1.00 0.59 1SG 2849 ATOM2849 OD2 ASP 346 14.649 24.800 40.010 1.00 0.59 1SG 2850 ATOM 2850 C ASP346 14.842 24.021 35.924 1.00 0.59 1SG 2851 ATOM 2851 O ASP 346 15.27322.873 36.027 1.00 0.59 1SG 2852 ATOM 2852 N MET 347 13.694 24.29835.278 1.00 0.75 1SG 2853 ATOM 2853 CA MET 347 12.903 23.230 34.740 1.000.75 1SG 2854 ATOM 2854 CB MET 347 11.508 23.684 34.256 1.00 0.75 1SG2855 ATOM 2855 CG MET 347 11.473 24.837 33.249 1.00 0.75 1SG 2856 ATOM2856 SD MET 347 11.916 24.403 31.542 1.00 0.75 1SG 2857 ATOM 2857 CE MET347 11.699 26.079 30.874 1.00 0.75 1SG 2858 ATOM 2858 C MET 347 13.65422.550 33.639 1.00 0.75 1SG 2859 ATOM 2859 O MET 347 13.642 21.32433.541 1.00 0.75 1SG 2860 ATOM 2860 N GLN 348 14.351 23.321 32.786 1.000.59 1SG 2861 ATOM 2861 CA GLN 348 15.057 22.719 31.695 1.00 0.59 1SG2862 ATOM 2862 CB GLN 348 15.675 23.748 30.727 1.00 0.59 1SG 2863 ATOM2863 CG GLN 348 16.755 24.643 31.340 1.00 0.59 1SG 2864 ATOM 2864 CD GLN348 18.083 23.897 31.308 1.00 0.59 1SG 2865 ATOM 2865 OE1 GLN 348 18.20422.835 30.699 1.00 0.59 1SG 2866 ATOM 2866 NE2 GLN 348 19.114 24.47131.984 1.00 0.59 1SG 2867 ATOM 2867 C GLN 348 16.155 21.864 32.246 1.000.59 1SG 2868 ATOM 2868 O GLN 348 16.407 20.769 31.745 1.00 0.59 1SG2869 ATOM 2869 N ALA 349 16.832 22.340 33.307 1.00 0.23 1SG 2870 ATOM2870 CA ALA 349 17.942 21.616 33.857 1.00 0.23 1SG 2871 ATOM 2871 CB ALA349 18.617 22.357 35.023 1.00 0.23 1SG 2872 ATOM 2872 C ALA 349 17.46520.299 34.381 1.00 0.23 1SG 2873 ATOM 2873 O ALA 349 18.071 19.26334.116 1.00 0.23 1SG 2874 ATOM 2874 N ILE 350 16.349 20.308 35.131 1.000.09 1SG 2875 ATOM 2875 CA ILE 350 15.827 19.105 35.712 1.00 0.09 1SG2876 ATOM 2876 CB ILE 350 14.635 19.354 36.588 1.00 0.09 1SG 2877 ATOM2877 CG2 ILE 350 14.070 17.991 37.021 1.00 0.09 1SG 2878 ATOM 2878 CG1ILE 350 15.021 20.266 37.766 1.00 0.09 1SG 2879 ATOM 2879 CD1 ILE 35013.818 20.799 38.543 1.00 0.09 1SG 2880 ATOM 2880 C ILE 350 15.39418.203 34.604 1.00 0.09 1SG 2881 ATOM 2881 O ILE 350 15.543 16.98534.682 1.00 0.09 1SG 2882 ATOM 2882 N ALA 351 14.864 18.802 33.525 1.000.19 1SG 2883 ATOM 2883 CA ALA 351 14.339 18.080 32.404 1.00 0.19 1SG2884 ATOM 2884 CB ALA 351 13.782 19.004 31.309 1.00 0.19 1SG 2885 ATOM2885 C ALA 351 15.428 17.264 31.789 1.00 0.19 1SG 2886 ATOM 2886 O ALA351 15.177 16.175 31.276 1.00 0.19 1SG 2887 ATOM 2887 N ARG 352 16.67617.761 31.846 1.00 0.39 1SG 2888 ATOM 2888 CA ARG 352 17.772 17.08631.213 1.00 0.39 1SG 2889 ATOM 2889 CB ARG 352 19.139 17.726 31.516 1.000.39 1SG 2890 ATOM 2890 CG ARG 352 19.349 19.092 30.863 1.00 0.39 1SG2891 ATOM 2891 CD ARG 352 20.755 19.660 31.061 1.00 0.39 1SG 2892 ATOM2892 NE ARG 352 20.806 20.963 30.342 1.00 0.39 1SG 2893 ATOM 2893 CZ ARG352 21.147 20.999 29.021 1.00 0.39 1SG 2894 ATOM 2894 NH1 ARG 352 21.45719.843 28.365 1.00 0.39 1SG 2895 ATOM 2895 NH2 ARG 352 21.178 22.19228.357 1.00 0.39 1SG 2896 ATOM 2896 C ARG 352 17.836 15.685 31.727 1.000.39 1SG 2897 ATOM 2897 O ARG 352 18.177 14.766 30.985 1.00 0.39 1SG2898 ATOM 2898 N PHE 353 17.487 15.478 33.008 1.00 0.55 1SG 2899 ATOM2899 CA PHE 353 17.610 14.173 33.580 1.00 0.55 1SG 2900 ATOM 2900 CB PHE353 17.136 14.130 35.039 1.00 0.55 1SG 2901 ATOM 2901 CG PHE 353 18.09614.971 35.812 1.00 0.55 1SG 2902 ATOM 2902 CD1 PHE 353 19.275 14.43736.282 1.00 0.55 1SG 2903 ATOM 2903 CD2 PHE 353 17.822 16.296 36.0601.00 0.55 1SG 2904 ATOM 2904 CE1 PHE 353 20.163 15.211 36.994 1.00 0.551SG 2905 ATOM 2905 CE2 PHE 353 18.705 17.075 36.771 1.00 0.55 1SG 2906ATOM 2906 CZ PHE 353 19.878 16.532 37.240 1.00 0.55 1SG 2907 ATOM 2907 CPHE 353 16.806 13.203 32.776 1.00 0.55 1SG 2908 ATOM 2908 O PHE 35317.284 12.116 32.455 1.00 0.55 1SG 2909 ATOM 2909 N VAL 354 15.55813.549 32.414 1.00 0.57 1SG 2910 ATOM 2910 CA VAL 354 14.847 12.58431.631 1.00 0.57 1SG 2911 ATOM 2911 CB VAL 354 14.420 11.431 32.491 1.000.57 1SG 2912 ATOM 2912 CG1 VAL 354 13.624 11.983 33.683 1.00 0.57 1SG2913 ATOM 2913 CG2 VAL 354 13.639 10.424 31.641 1.00 0.57 1SG 2914 ATOM2914 C VAL 354 13.637 13.233 31.034 1.00 0.57 1SG 2915 ATOM 2915 O VAL354 12.501 12.888 31.356 1.00 0.57 1SG 2916 ATOM 2916 N LYS 355 13.82314.181 30.100 1.00 0.46 1SG 2917 ATOM 2917 CA LYS 355 12.608 14.75829.615 1.00 0.46 1SG 2918 ATOM 2918 CB LYS 355 12.018 15.844 30.534 1.000.46 1SG 2919 ATOM 2919 CG LYS 355 11.554 15.392 31.919 1.00 0.46 1SG2920 ATOM 2920 CD LYS 355 11.335 16.572 32.865 1.00 0.46 1SG 2921 ATOM2921 CE LYS 355 10.388 17.624 32.291 1.00 0.46 1SG 2922 ATOM 2922 NZ LYS355 10.537 18.891 33.033 1.00 0.46 1SG 2923 ATOM 2923 C LYS 355 12.86215.485 28.342 1.00 0.46 1SG 2924 ATOM 2924 O LYS 355 13.986 15.87528.030 1.00 0.46 1SG 2925 ATOM 2925 N TRP 356 11.776 15.682 27.574 1.000.36 1SG 2926 ATOM 2926 CA TRP 356 11.818 16.496 26.401 1.00 0.36 1SG2927 ATOM 2927 CB TRP 356 10.494 16.465 25.622 1.00 0.36 1SG 2928 ATOM2928 CG TRP 356 10.120 15.104 25.080 1.00 0.36 1SG 2929 ATOM 2929 CD2TRP 356 9.890 14.805 23.694 1.00 0.36 1SG 2930 ATOM 2930 CD1 TRP 3569.876 13.953 25.769 1.00 0.36 1SG 2931 ATOM 2931 NE1 TRP 356 9.52112.950 24.900 1.00 0.36 1SG 2932 ATOM 2932 CE2 TRP 356 9.522 13.46223.620 1.00 0.36 1SG 2933 ATOM 2933 CE3 TRP 356 9.972 15.586 22.577 1.000.36 1SG 2934 ATOM 2934 CZ2 TRP 356 9.228 12.877 22.422 1.00 0.36 1SG2935 ATOM 2935 CZ3 TRP 356 9.682 14.990 21.369 1.00 0.36 1SG 2936 ATOM2936 CH2 TRP 356 9.318 13.662 21.294 1.00 0.36 1SG 2937 ATOM 2937 C TRP356 11.959 17.877 26.960 1.00 0.36 1SG 2938 ATOM 2938 O TRP 356 11.16618.285 27.806 1.00 0.36 1SG 2939 ATOM 2939 N GLN 357 12.998 18.61226.527 1.00 0.44 1SG 2940 ATOM 2940 CA GLN 357 13.310 19.912 27.055 1.000.44 1SG 2941 ATOM 2941 CB GLN 357 14.676 20.426 26.570 1.00 0.44 1SG2942 ATOM 2942 CG GLN 357 15.861 19.664 27.157 1.00 0.44 1SG 2943 ATOM2943 CD GLN 357 15.976 20.081 28.614 1.00 0.44 1SG 2944 ATOM 2944 OE1GLN 357 15.214 20.920 29.093 1.00 0.44 1SG 2945 ATOM 2945 NE2 GLN 35716.955 19.482 29.340 1.00 0.44 1SG 2946 ATOM 2946 C GLN 357 12.31520.975 26.693 1.00 0.44 1SG 2947 ATOM 2947 O GLN 357 11.932 21.77027.549 1.00 0.44 1SG 2948 ATOM 2948 N TYR 358 11.862 21.031 25.425 1.000.54 1SG 2949 ATOM 2949 CA TYR 358 11.057 22.155 25.025 1.00 0.54 1SG2950 ATOM 2950 CB TYR 358 11.031 22.394 23.504 1.00 0.54 1SG 2951 ATOM2951 CG TYR 358 10.528 21.167 22.832 1.00 0.54 1SG 2952 ATOM 2952 CD1TYR 358 9.179 20.943 22.698 1.00 0.54 1SG 2953 ATOM 2953 CD2 TYR 35811.414 20.243 22.326 1.00 0.54 1SG 2954 ATOM 2954 CE1 TYR 358 8.72419.808 22.073 1.00 0.54 1SG 2955 ATOM 2955 CE2 TYR 358 10.962 19.10621.701 1.00 0.54 1SG 2956 ATOM 2956 CZ TYR 358 9.612 18.888 21.574 1.000.54 1SG 2957 ATOM 2957 OH TYR 358 9.140 17.723 20.933 1.00 0.54 1SG2958 ATOM 2958 C TYR 358 9.660 22.058 25.543 1.00 0.54 1SG 2959 ATOM2959 O TYR 358 9.207 20.999 25.974 1.00 0.54 1SG 2960 ATOM 2960 N PHE359 8.955 23.212 25.539 1.00 0.59 1SG 2961 ATOM 2961 CA PHE 359 7.61123.271 26.039 1.00 0.59 1SG 2962 ATOM 2962 CB PHE 359 7.497 24.05727.356 1.00 0.59 1SG 2963 ATOM 2963 CG PHE 359 8.241 23.325 28.418 1.000.59 1SG 2964 ATOM 2964 CD1 PHE 359 9.605 23.460 28.527 1.00 0.59 1SG2965 ATOM 2965 CD2 PHE 359 7.581 22.496 29.294 1.00 0.59 1SG 2966 ATOM2966 CE1 PHE 359 10.295 22.785 29.503 1.00 0.59 1SG 2967 ATOM 2967 CE2PHE 359 8.270 21.821 30.273 1.00 0.59 1SG 2968 ATOM 2968 CZ PHE 3599.631 21.964 30.381 1.00 0.59 1SG 2969 ATOM 2969 C PHE 359 6.779 24.02325.054 1.00 0.59 1SG 2970 ATOM 2970 O PHE 359 7.230 25.001 24.460 1.000.59 1SG 2971 ATOM 2971 N GLU 360 5.528 23.573 24.840 1.00 0.55 1SG 2972ATOM 2972 CA GLU 360 4.680 24.338 23.981 1.00 0.55 1SG 2973 ATOM 2973 CBGLU 360 4.223 23.616 22.708 1.00 0.55 1SG 2974 ATOM 2974 CG GLU 3603.535 24.580 21.740 1.00 0.55 1SG 2975 ATOM 2975 CD GLU 360 4.582 25.58221.276 1.00 0.55 1SG 2976 ATOM 2976 OE1 GLU 360 5.692 25.137 20.879 1.000.55 1SG 2977 ATOM 2977 OE2 GLU 360 4.292 26.807 21.328 1.00 0.55 1SG2978 ATOM 2978 C GLU 360 3.465 24.687 24.769 1.00 0.55 1SG 2979 ATOM2979 O GLU 360 2.799 23.818 25.330 1.00 0.55 1SG 2980 ATOM 2980 N GLY361 3.153 25.992 24.846 1.00 0.45 1SG 2981 ATOM 2981 CA GLY 361 1.99226.394 25.575 1.00 0.45 1SG 2982 ATOM 2982 C GLY 361 2.247 26.141 27.0251.00 0.45 1SG 2983 ATOM 2983 O GLY 361 1.299 25.963 27.788 1.00 0.45 1SG2984 ATOM 2984 N ASP 362 3.540 26.123 27.425 1.00 0.49 1SG 2985 ATOM2985 CA ASP 362 3.942 25.932 28.795 1.00 0.49 1SG 2986 ATOM 2986 CB ASP362 3.002 26.641 29.800 1.00 0.49 1SG 2987 ATOM 2987 CG ASP 362 3.33626.255 31.238 1.00 0.49 1SG 2988 ATOM 2988 OD1 ASP 362 4.550 26.16531.564 1.00 0.49 1SG 2989 ATOM 2989 OD2 ASP 362 2.376 26.022 32.020 1.000.49 1SG 2990 ATOM 2990 C ASP 362 3.939 24.474 29.129 1.00 0.49 1SG 2991ATOM 2991 O ASP 362 4.509 24.061 30.138 1.00 0.49 1SG 2992 ATOM 2992 NVAL 363 3.368 23.628 28.257 1.00 0.52 1SG 2993 ATOM 2993 CA VAL 3633.258 22.259 28.654 1.00 0.52 1SG 2994 ATOM 2994 CB VAL 363 2.025 21.59628.123 1.00 0.52 1SG 2995 ATOM 2995 CG1 VAL 363 2.145 21.471 26.597 1.000.52 1SG 2996 ATOM 2996 CG2 VAL 363 1.848 20.260 28.849 1.00 0.52 1SG2997 ATOM 2997 C VAL 363 4.442 21.484 28.178 1.00 0.52 1SG 2998 ATOM2998 O VAL 363 4.854 21.580 27.022 1.00 0.52 1SG 2999 ATOM 2999 N SER364 5.024 20.685 29.096 1.00 0.56 1SG 3000 ATOM 3000 CA SER 364 6.15319.859 28.783 1.00 0.56 1SG 3001 ATOM 3001 CB SER 364 6.836 19.26030.024 1.00 0.56 1SG 3002 ATOM 3002 OG SER 364 7.940 18.456 29.636 1.000.56 1SG 3003 ATOM 3003 C SER 364 5.637 18.715 27.974 1.00 0.56 1SG 3004ATOM 3004 O SER 364 4.440 18.432 27.971 1.00 0.56 1SG 3005 ATOM 3005 NLYS 365 6.538 18.020 27.250 1.00 0.60 1SG 3006 ATOM 3006 CA LYS 3656.071 16.938 26.439 1.00 0.60 1SG 3007 ATOM 3007 CB LYS 365 7.131 16.37625.475 1.00 0.60 1SG 3008 ATOM 3008 CG LYS 365 7.883 17.465 24.706 1.000.60 1SG 3009 ATOM 3009 CD LYS 365 6.976 18.504 24.050 1.00 0.60 1SG3010 ATOM 3010 CE LYS 365 6.656 19.686 24.970 1.00 0.60 1SG 3011 ATOM3011 NZ LYS 365 6.139 20.827 24.181 1.00 0.60 1SG 3012 ATOM 3012 C LYS365 5.710 15.830 27.366 1.00 0.60 1SG 3013 ATOM 3013 O LYS 365 6.53215.431 28.191 1.00 0.60 1SG 3014 ATOM 3014 N GLY 366 4.472 15.302 27.2391.00 0.41 1SG 3015 ATOM 3015 CA GLY 366 4.022 14.242 28.097 1.00 0.411SG 3016 ATOM 3016 C GLY 366 4.244 14.718 29.488 1.00 0.41 1SG 3017 ATOM3017 O GLY 366 5.160 14.240 30.154 1.00 0.41 1SG 3018 ATOM 3018 N ALA367 3.396 15.668 29.938 1.00 0.29 1SG 3019 ATOM 3019 CA ALA 367 3.53816.378 31.177 1.00 0.29 1SG 3020 ATOM 3020 CB ALA 367 2.253 17.10731.615 1.00 0.29 1SG 3021 ATOM 3021 C ALA 367 4.005 15.478 32.279 1.000.29 1SG 3022 ATOM 3022 O ALA 367 5.029 15.804 32.871 1.00 0.29 1SG 3023ATOM 3023 N PRO 368 3.388 14.374 32.609 1.00 0.42 1SG 3024 ATOM 3024 CAPRO 368 3.952 13.572 33.671 1.00 0.42 1SG 3025 ATOM 3025 CD PRO 3681.939 14.261 32.566 1.00 0.42 1SG 3026 ATOM 3026 CB PRO 368 2.773 12.88434.361 1.00 0.42 1SG 3027 ATOM 3027 CG PRO 368 1.622 12.979 33.347 1.000.42 1SG 3028 ATOM 3028 C PRO 368 4.982 12.600 33.148 1.00 0.42 1SG 3029ATOM 3029 O PRO 368 4.930 12.318 31.955 1.00 0.42 1SG 3030 ATOM 3030 NTYR 369 5.930 12.084 33.983 1.00 0.49 1SG 3031 ATOM 3031 CA TYR 3696.892 11.123 33.479 1.00 0.49 1SG 3032 ATOM 3032 CB TYR 369 7.903 11.75732.505 1.00 0.49 1SG 3033 ATOM 3033 CG TYR 369 8.667 12.777 33.280 1.000.49 1SG 3034 ATOM 3034 CD1 TYR 369 8.131 14.026 33.489 1.00 0.49 1SG3035 ATOM 3035 CD2 TYR 369 9.904 12.485 33.812 1.00 0.49 1SG 3036 ATOM3036 CE1 TYR 369 8.818 14.973 34.210 1.00 0.49 1SG 3037 ATOM 3037 CE2TYR 369 10.596 13.429 34.535 1.00 0.49 1SG 3038 ATOM 3038 CZ TYR 36910.054 14.677 34.731 1.00 0.49 1SG 3039 ATOM 3039 OH TYR 369 10.76015.649 35.471 1.00 0.49 1SG 3040 ATOM 3040 C TYR 369 7.692 10.532 34.6121.00 0.49 1SG 3041 ATOM 3041 O TYR 369 8.140 11.249 35.505 1.00 0.49 1SG3042 ATOM 3042 N PRO 370 7.852 9.230 34.641 1.00 0.42 1SG 3043 ATOM 3043CA PRO 370 8.701 8.682 35.673 1.00 0.42 1SG 3044 ATOM 3044 CD PRO 3706.692 8.386 34.408 1.00 0.42 1SG 3045 ATOM 3045 CB PRO 370 8.028 7.40236.168 1.00 0.42 1SG 3046 ATOM 3046 CG PRO 370 7.048 7.035 35.045 1.000.42 1SG 3047 ATOM 3047 C PRO 370 10.125 8.478 35.241 1.00 0.42 1SG 3048ATOM 3048 O PRO 370 10.337 7.962 34.144 1.00 0.42 1SG 3049 ATOM 3049 NPRO 371 11.088 8.863 36.042 1.00 0.43 1SG 3050 ATOM 3050 CA PRO 37112.457 8.548 35.722 1.00 0.43 1SG 3051 ATOM 3051 CD PRO 371 10.98510.158 36.689 1.00 0.43 1SG 3052 ATOM 3052 CB PRO 371 13.302 9.74236.164 1.00 0.43 1SG 3053 ATOM 3053 CG PRO 371 12.408 10.485 37.166 1.000.43 1SG 3054 ATOM 3054 C PRO 371 12.793 7.293 36.450 1.00 0.43 1SG 3055ATOM 3055 O PRO 371 12.215 7.082 37.513 1.00 0.43 1SG 3056 ATOM 3056 NCYS 372 13.758 6.488 35.954 1.00 0.54 1SG 3057 ATOM 3057 CA CYS 37214.104 5.215 36.538 1.00 0.54 1SG 3058 ATOM 3058 CB CYS 372 15.038 5.36337.757 1.00 0.54 1SG 3059 ATOM 3059 SG CYS 372 15.838 3.812 38.274 1.000.54 1SG 3060 ATOM 3060 C CYS 372 12.846 4.490 36.953 1.00 0.54 1SG 3061ATOM 3061 O CYS 372 11.742 4.798 36.512 1.00 0.54 1SG 3062 ATOM 3062 NSER 373 12.964 3.446 37.778 1.00 0.48 1SG 3063 ATOM 3063 CA SER 37311.779 2.749 38.179 1.00 0.48 1SG 3064 ATOM 3064 CB SER 373 12.071 1.57139.123 1.00 0.48 1SG 3065 ATOM 3065 OG SER 373 10.862 0.919 39.483 1.000.48 1SG 3066 ATOM 3066 C SER 373 10.903 3.714 38.920 1.00 0.48 1SG 3067ATOM 3067 O SER 373 9.679 3.652 38.830 1.00 0.48 1SG 3068 ATOM 3068 NVAL 374 11.530 4.639 39.661 1.00 0.35 1SG 3069 ATOM 3069 CA VAL 37410.833 5.591 40.475 1.00 0.35 1SG 3070 ATOM 3070 CB VAL 374 11.752 6.63441.045 1.00 0.35 1SG 3071 ATOM 3071 CG1 VAL 374 10.917 7.691 41.784 1.000.35 1SG 3072 ATOM 3072 CG2 VAL 374 12.799 5.934 41.926 1.00 0.35 1SG3073 ATOM 3073 C VAL 374 9.793 6.298 39.672 1.00 0.35 1SG 3074 ATOM 3074O VAL 374 9.940 6.526 38.473 1.00 0.35 1SG 3075 ATOM 3075 N HIS 3758.673 6.645 40.331 1.00 0.40 1SG 3076 ATOM 3076 CA HIS 375 7.673 7.40039.645 1.00 0.40 1SG 3077 ATOM 3077 ND1 HIS 375 4.669 8.862 39.490 1.000.40 1SG 3078 ATOM 3078 CG HIS 375 5.227 7.671 39.081 1.00 0.40 1SG 3079ATOM 3079 CB HIS 375 6.238 6.900 39.876 1.00 0.40 1SG 3080 ATOM 3080 NE2HIS 375 3.788 8.397 37.502 1.00 0.40 1SG 3081 ATOM 3081 CD2 HIS 3754.678 7.402 37.864 1.00 0.40 1SG 3082 ATOM 3082 CE1 HIS 375 3.816 9.25238.508 1.00 0.40 1SG 3083 ATOM 3083 C HIS 375 7.771 8.768 40.216 1.000.40 1SG 3084 ATOM 3084 O HIS 375 7.555 8.970 41.410 1.00 0.40 1SG 3085ATOM 3085 N VAL 376 8.125 9.756 39.380 1.00 0.61 1SG 3086 ATOM 3086 CAVAL 376 8.232 11.059 39.946 1.00 0.61 1SG 3087 ATOM 3087 CB VAL 3769.421 11.855 39.478 1.00 0.61 1SG 3088 ATOM 3088 CG1 VAL 376 10.70611.066 39.775 1.00 0.61 1SG 3089 ATOM 3089 CG2 VAL 376 9.231 12.23738.002 1.00 0.61 1SG 3090 ATOM 3090 C VAL 376 7.030 11.801 39.496 1.000.61 1SG 3091 ATOM 3091 O VAL 376 6.582 11.652 38.359 1.00 0.61 1SG 3092ATOM 3092 N ARG 377 6.432 12.589 40.402 1.00 0.76 1SG 3093 ATOM 3093 CAARG 377 5.380 13.406 39.907 1.00 0.76 1SG 3094 ATOM 3094 CB ARG 3774.707 14.282 40.978 1.00 0.76 1SG 3095 ATOM 3095 CG ARG 377 3.844 13.47541.948 1.00 0.76 1SG 3096 ATOM 3096 CD ARG 377 4.640 12.490 42.806 1.000.76 1SG 3097 ATOM 3097 NE ARG 377 3.664 11.728 43.636 1.00 0.76 1SG3098 ATOM 3098 CZ ARG 377 3.920 10.426 43.956 1.00 0.76 1SG 3099 ATOM3099 NH1 ARG 377 5.074 9.835 43.527 1.00 0.76 1SG 3100 ATOM 3100 NH2 ARG377 3.022 9.713 44.697 1.00 0.76 1SG 3101 ATOM 3101 C ARG 377 6.10914.284 38.971 1.00 0.76 1SG 3102 ATOM 3102 O ARG 377 7.300 14.514 39.1921.00 0.76 1SG 3103 ATOM 3103 N SER 378 5.429 14.738 37.898 1.00 0.78 1SG3104 ATOM 3104 CA SER 378 6.058 15.577 36.924 1.00 0.78 1SG 3105 ATOM3105 CB SER 378 5.079 16.220 35.931 1.00 0.78 1SG 3106 ATOM 3106 OG SER378 5.792 17.030 35.008 1.00 0.78 1SG 3107 ATOM 3107 C SER 378 6.70716.669 37.682 1.00 0.78 1SG 3108 ATOM 3108 O SER 378 6.168 17.111 38.6961.00 0.78 1SG 3109 ATOM 3109 N VAL 379 7.917 17.063 37.240 1.00 0.73 1SG3110 ATOM 3110 CA VAL 379 8.625 18.096 37.923 1.00 0.73 1SG 3111 ATOM3111 CB VAL 379 9.928 18.471 37.261 1.00 0.73 1SG 3112 ATOM 3112 CG1 VAL379 9.672 18.899 35.810 1.00 0.73 1SG 3113 ATOM 3113 CG2 VAL 379 10.62219.542 38.119 1.00 0.73 1SG 3114 ATOM 3114 C VAL 379 7.684 19.247 37.9501.00 0.73 1SG 3115 ATOM 3115 O VAL 379 7.383 19.876 36.938 1.00 0.73 1SG3116 ATOM 3116 N CYS 380 7.137 19.501 39.147 1.00 0.69 1SG 3117 ATOM3117 CA CYS 380 6.120 20.491 39.228 1.00 0.69 1SG 3118 ATOM 3118 CB CYS380 4.854 20.003 39.957 1.00 0.69 1SG 3119 ATOM 3119 SG CYS 380 3.56721.282 40.058 1.00 0.69 1SG 3120 ATOM 3120 C CYS 380 6.658 21.651 39.9811.00 0.69 1SG 3121 ATOM 3121 O CYS 380 7.578 21.530 40.787 1.00 0.69 1SG3122 ATOM 3122 N VAL 381 6.101 22.833 39.677 1.00 0.68 1SG 3123 ATOM3123 CA VAL 381 6.479 24.017 40.370 1.00 0.68 1SG 3124 ATOM 3124 CB VAL381 6.211 25.257 39.551 1.00 0.68 1SG 3125 ATOM 3125 CG1 VAL 381 6.76526.515 40.249 1.00 0.68 1SG 3126 ATOM 3126 CG2 VAL 381 6.775 25.03138.143 1.00 0.68 1SG 3127 ATOM 3127 C VAL 381 5.555 23.985 41.546 1.000.68 1SG 3128 ATOM 3128 O VAL 381 5.058 22.918 41.907 1.00 0.68 1SG 3129ATOM 3129 N PHE 382 5.310 25.130 42.201 1.00 0.60 1SG 3130 ATOM 3130 CAPHE 382 4.390 25.117 43.291 1.00 0.60 1SG 3131 ATOM 3131 CB PHE 3824.586 26.316 44.244 1.00 0.60 1SG 3132 ATOM 3132 CG PHE 382 4.602 27.57843.445 1.00 0.60 1SG 3133 ATOM 3133 CD1 PHE 382 5.772 27.982 42.843 1.000.60 1SG 3134 ATOM 3134 CD2 PHE 382 3.476 28.353 43.283 1.00 0.60 1SG3135 ATOM 3135 CE1 PHE 382 5.821 29.137 42.098 1.00 0.60 1SG 3136 ATOM3136 CE2 PHE 382 3.518 29.509 42.539 1.00 0.60 1SG 3137 ATOM 3137 CZ PHE382 4.692 29.904 41.944 1.00 0.60 1SG 3138 ATOM 3138 C PHE 382 3.00225.104 42.729 1.00 0.60 1SG 3139 ATOM 3139 O PHE 382 2.175 25.959 43.0371.00 0.60 1SG 3140 ATOM 3140 N GLY 383 2.705 24.090 41.893 1.00 0.44 1SG3141 ATOM 3141 CA GLY 383 1.394 23.956 41.328 1.00 0.44 1SG 3142 ATOM3142 C GLY 383 1.078 25.180 40.524 1.00 0.44 1SG 3143 ATOM 3143 O GLY383 0.033 25.799 40.717 1.00 0.44 1SG 3144 ATOM 3144 N ALA 384 1.97625.562 39.594 1.00 0.44 1SG 3145 ATOM 3145 CA ALA 384 1.737 26.73038.792 1.00 0.44 1SG 3146 ATOM 3146 CB ALA 384 2.942 27.684 38.730 1.000.44 1SG 3147 ATOM 3147 C ALA 384 1.453 26.284 37.391 1.00 0.44 1SG 3148ATOM 3148 O ALA 384 0.704 25.334 37.169 1.00 0.44 1SG 3149 ATOM 3149 NGLY 385 2.050 26.981 36.400 1.00 0.47 1SG 3150 ATOM 3150 CA GLY 3851.846 26.636 35.020 1.00 0.47 1SG 3151 ATOM 3151 C GLY 385 1.564 27.89534.257 1.00 0.47 1SG 3152 ATOM 3152 O GLY 385 0.537 28.537 34.472 1.000.47 1SG 3153 ATOM 3153 N ASP 386 2.480 28.284 33.338 1.00 0.52 1SG 3154ATOM 3154 CA ASP 386 2.263 29.492 32.591 1.00 0.52 1SG 3155 ATOM 3155 CBASP 386 2.946 30.720 33.224 1.00 0.52 1SG 3156 ATOM 3156 CG ASP 3862.412 31.987 32.568 1.00 0.52 1SG 3157 ATOM 3157 OD1 ASP 386 1.53931.875 31.667 1.00 0.52 1SG 3158 ATOM 3158 OD2 ASP 386 2.873 33.09032.965 1.00 0.52 1SG 3159 ATOM 3159 C ASP 386 2.824 29.332 31.209 1.000.52 1SG 3160 ATOM 3160 O ASP 386 3.960 28.900 31.023 1.00 0.52 1SG 3161ATOM 3161 N LEU 387 2.040 29.763 30.202 1.00 0.61 1SG 3162 ATOM 3162 CALEU 387 2.367 29.651 28.810 1.00 0.61 1SG 3163 ATOM 3163 CB LEU 3871.251 30.195 27.895 1.00 0.61 1SG 3164 ATOM 3164 CG LEU 387 0.803 31.64128.195 1.00 0.61 1SG 3165 ATOM 3165 CD2 LEU 387 −0.548 31.949 27.5311.00 0.61 1SG 3166 ATOM 3166 CD1 LEU 387 1.887 32.670 27.836 1.00 0.611SG 3167 ATOM 3167 C LEU 387 3.632 30.402 28.552 1.00 0.61 1SG 3168 ATOM3168 O LEU 387 4.381 30.074 27.633 1.00 0.61 1SG 3169 ATOM 3169 N ASN388 3.911 31.433 29.366 1.00 0.51 1SG 3170 ATOM 3170 CA ASN 388 5.08732.227 29.168 1.00 0.51 1SG 3171 ATOM 3171 CB ASN 388 5.285 33.28530.271 1.00 0.51 1SG 3172 ATOM 3172 CG ASN 388 6.455 34.181 29.884 1.000.51 1SG 3173 ATOM 3173 OD1 ASN 388 7.571 33.716 29.657 1.00 0.51 1SG3174 ATOM 3174 ND2 ASN 388 6.193 35.513 29.803 1.00 0.51 1SG 3175 ATOM3175 C ASN 388 6.268 31.309 29.197 1.00 0.51 1SG 3176 ATOM 3176 O ASN388 7.230 31.506 28.455 1.00 0.51 1SG 3177 ATOM 3177 N TRP 389 6.22130.271 30.052 1.00 0.63 1SG 3178 ATOM 3178 CA TRP 389 7.323 29.35930.136 1.00 0.63 1SG 3179 ATOM 3179 CB TRP 389 7.062 28.185 31.094 1.000.63 1SG 3180 ATOM 3180 CG TRP 389 7.013 28.553 32.557 1.00 0.63 1SG3181 ATOM 3181 CD2 TRP 389 7.964 28.094 33.529 1.00 0.63 1SG 3182 ATOM3182 CD1 TRP 389 6.095 29.300 33.236 1.00 0.63 1SG 3183 ATOM 3183 NE1TRP 389 6.420 29.341 34.571 1.00 0.63 1SG 3184 ATOM 3184 CE2 TRP 3897.566 28.599 34.766 1.00 0.63 1SG 3185 ATOM 3185 CE3 TRP 389 9.07527.309 33.401 1.00 0.63 1SG 3186 ATOM 3186 CZ2 TRP 389 8.276 28.32535.899 1.00 0.63 1SG 3187 ATOM 3187 CZ3 TRP 389 9.791 27.039 34.545 1.000.63 1SG 3188 ATOM 3188 CH2 TRP 389 9.398 27.537 35.770 1.00 0.63 1SG3189 ATOM 3189 C TRP 389 7.543 28.775 28.781 1.00 0.63 1SG 3190 ATOM3190 O TRP 389 6.759 27.956 28.306 1.00 0.63 1SG 3191 ATOM 3191 N LEU390 8.627 29.205 28.111 1.00 1.18 1SG 3192 ATOM 3192 CA LEU 390 8.94328.672 26.821 1.00 1.18 1SG 3193 ATOM 3193 CB LEU 390 8.409 29.54725.665 1.00 1.18 1SG 3194 ATOM 3194 CG LEU 390 8.710 29.036 24.240 1.001.18 1SG 3195 ATOM 3195 CD2 LEU 390 8.184 27.606 24.045 1.00 1.18 1SG3196 ATOM 3196 CD1 LEU 390 10.193 29.184 23.864 1.00 1.18 1SG 3197 ATOM3197 C LEU 390 10.433 28.638 26.749 1.00 1.18 1SG 3198 ATOM 3198 O LEU390 11.101 29.494 27.318 1.00 1.18 1SG 3199

[0585] TABLE 6 Core 2B human model REMARK Produced by MODELLER: 31 JUL.2000 12:42:42 1 REMARK MODELLER OBJECTIVE FUNCTION: 4509.6669 ATOM 1 NMET 1 −75.085 −53.625 35.229 1.00 0.63 1SG 2 ATOM 2 CA MET 1 −74.578−54.884 35.818 1.00 0.63 1SG 3 ATOM 3 CB MET 1 −74.153 −55.856 34.7041.00 0.63 1SG 4 ATOM 4 CG MET 1 −73.816 −57.261 35.206 1.00 0.63 1SG 5ATOM 5 SD MET 1 −75.252 −58.217 35.780 1.00 0.63 1SG 6 ATOM 6 CE MET 1−75.987 −58.415 34.131 1.00 0.63 1SG 7 ATOM 7 C MET 1 −73.399 −54.59436.684 1.00 0.63 1SG 8 ATOM 8 O MET 1 −73.488 −53.816 37.633 1.00 0.631SG 9 ATOM 9 N VAL 2 −72.252 −55.224 36.377 1.00 0.72 1SG 10 ATOM 10 CAVAL 2 −71.079 −54.994 37.161 1.00 0.72 1SG 11 ATOM 11 CB VAL 2 −69.931−55.891 36.787 1.00 0.72 1SG 12 ATOM 12 CG1 VAL 2 −68.721 −55.562 37.6781.00 0.72 1SG 13 ATOM 13 CG2 VAL 2 −70.404 −57.350 36.894 1.00 0.72 1SG14 ATOM 14 C VAL 2 −70.668 −53.581 36.919 1.00 0.72 1SG 15 ATOM 15 O VAL2 −71.036 −52.979 35.911 1.00 0.72 1SG 16 ATOM 16 N GLN 3 −69.904−53.004 37.865 1.00 1.11 1SG 17 ATOM 17 CA GLN 3 −69.472 −51.651 37.7051.00 1.11 1SG 18 ATOM 18 CB GLN 3 −68.883 −51.042 38.995 1.00 1.11 1SG19 ATOM 19 CG GLN 3 −67.637 −51.762 39.521 1.00 1.11 1SG 20 ATOM 20 CDGLN 3 −66.419 −51.251 38.764 1.00 1.11 1SG 21 ATOM 21 OE1 GLN 3 −66.499−50.265 38.034 1.00 1.11 1SG 22 ATOM 22 NE2 GLN 3 −65.258 −51.935 38.9451.00 1.11 1SG 23 ATOM 23 C GLN 3 −68.427 −51.637 36.641 1.00 1.11 1SG 24ATOM 24 O GLN 3 −67.764 −52.642 36.393 1.00 1.11 1SG 25 ATOM 25 N TRP 4−68.275 −50.485 35.964 1.00 1.38 1SG 26 ATOM 26 CA TRP 4 −67.297 −50.38434.924 1.00 1.38 1SG 27 ATOM 27 CB TRP 4 −67.850 −49.783 33.621 1.001.38 1SG 28 ATOM 28 CG TRP 4 −66.831 −49.671 32.508 1.00 1.38 1SG 29ATOM 29 CD2 TRP 4 −66.553 −50.720 31.568 1.00 1.38 1SG 30 ATOM 30 CD1TRP 4 −66.023 −48.627 32.183 1.00 1.38 1SG 31 ATOM 31 NE1 TRP 4 −65.248−48.958 31.092 1.00 1.38 1SG 32 ATOM 32 CE2 TRP 4 −65.568 −50.240 30.7091.00 1.38 1SG 33 ATOM 33 CE3 TRP 4 −67.072 −51.971 31.434 1.00 1.38 1SG34 ATOM 34 CZ2 TRP 4 −65.083 −51.018 29.688 1.00 1.38 1SG 35 ATOM 35 CZ3TRP 4 −66.586 −52.753 30.410 1.00 1.38 1SG 36 ATOM 36 CH2 TRP 4 −65.610−52.282 29.555 1.00 1.38 1SG 37 ATOM 37 C TRP 4 −66.227 −49.474 35.4211.00 1.38 1SG 38 ATOM 38 O TRP 4 −66.493 −48.535 36.169 1.00 1.38 1SG 39ATOM 39 N LYS 5 −64.969 −49.749 35.029 1.00 1.32 1SG 40 ATOM 40 CA LYS 5−63.896 −48.914 35.467 1.00 1.32 1SG 41 ATOM 41 CB LYS 5 −62.630 −49.69335.863 1.00 1.32 1SG 42 ATOM 42 CG LYS 5 −61.483 −48.801 36.338 1.001.32 1SG 43 ATOM 43 CD LYS 5 −60.351 −49.571 37.022 1.00 1.32 1SG 44ATOM 44 CE LYS 5 −59.506 −50.402 36.055 1.00 1.32 1SG 45 ATOM 45 NZ LYS5 −58.437 −51.107 36.798 1.00 1.32 1SG 46 ATOM 46 C LYS 5 −63.530−48.028 34.324 1.00 1.32 1SG 47 ATOM 47 O LYS 5 −63.463 −48.469 33.1771.00 1.32 1SG 48 ATOM 48 N ARG 6 −63.298 −46.736 34.614 1.00 1.17 1SG 49ATOM 49 CA ARG 6 −62.932 −45.826 33.574 1.00 1.17 1SG 50 ATOM 50 CB ARG6 −63.813 −44.565 33.522 1.00 1.17 1SG 51 ATOM 51 CG ARG 6 −63.766−43.738 34.809 1.00 1.17 1SG 52 ATOM 52 CD ARG 6 −64.638 −42.482 34.7651.00 1.17 1SG 53 ATOM 53 NE ARG 6 −64.489 −41.789 36.076 1.00 1.17 1SG54 ATOM 54 CZ ARG 6 −65.008 −40.539 36.250 1.00 1.17 1SG 55 ATOM 55 NH1ARG 6 −65.661 −39.921 35.223 1.00 1.17 1SG 56 ATOM 56 NH2 ARG 6 −64.871−39.905 37.451 1.00 1.17 1SG 57 ATOM 57 C ARG 6 −61.539 −45.378 33.8601.00 1.17 1SG 58 ATOM 58 O ARG 6 −61.138 −45.253 35.016 1.00 1.17 1SG 59ATOM 59 N LEU 7 −60.750 −45.148 32.795 1.00 0.97 1SG 60 ATOM 60 CA LEU 7−59.406 −44.699 32.990 1.00 0.97 1SG 61 ATOM 61 CB LEU 7 −58.356 −45.55132.257 1.00 0.97 1SG 62 ATOM 62 CG LEU 7 −58.284 −47.004 32.759 1.000.97 1SG 63 ATOM 63 CD2 LEU 7 −57.057 −47.732 32.189 1.00 0.97 1SG 64ATOM 64 CD1 LEU 7 −59.600 −47.754 32.493 1.00 0.97 1SG 65 ATOM 65 C LEU7 −59.328 −43.321 32.429 1.00 0.97 1SG 66 ATOM 66 O LEU 7 −59.926−43.024 31.398 1.00 0.97 1SG 67 ATOM 67 N CYS 8 −58.597 −42.426 33.1201.00 0.94 1SG 68 ATOM 68 CA CYS 8 −58.467 −41.091 32.631 1.00 0.94 1SG69 ATOM 69 CB CYS 8 −58.924 −40.017 33.635 1.00 0.94 1SG 70 ATOM 70 SGCYS 8 −58.750 −38.331 32.979 1.00 0.94 1SG 71 ATOM 71 C CYS 8 −57.018−40.858 32.365 1.00 0.94 1SG 72 ATOM 72 O CYS 8 −56.159 −41.319 33.1101.00 0.94 1SG 73 ATOM 73 N GLN 9 −56.716 −40.148 31.263 1.00 1.18 1SG 74ATOM 74 CA GLN 9 −55.347 −39.865 30.953 1.00 1.18 1SG 75 ATOM 75 CB GLN9 −54.926 −40.342 29.552 1.00 1.18 1SG 76 ATOM 76 CG GLN 9 −53.463−40.059 29.199 1.00 1.18 1SG 77 ATOM 77 CD GLN 9 −53.349 −38.619 28.7161.00 1.18 1SG 78 ATOM 78 OE1 GLN 9 −52.275 −38.023 28.749 1.00 1.18 1SG79 ATOM 79 NE2 GLN 9 −54.485 −38.038 28.247 1.00 1.18 1SG 80 ATOM 80 CGLN 9 −55.195 −38.384 31.004 1.00 1.18 1SG 81 ATOM 81 O GLN 9 −56.066−37.644 30.552 1.00 1.18 1SG 82 ATOM 82 N LEU 10 −54.078 −37.908 31.5821.00 1.32 1SG 83 ATOM 83 CA LEU 10 −53.864 −36.499 31.646 1.00 1.32 1SG84 ATOM 84 CB LEU 10 −53.662 −35.971 33.079 1.00 1.32 1SG 85 ATOM 85 CGLEU 10 −53.434 −34.451 33.148 1.00 1.32 1SG 86 ATOM 86 CD2 LEU 10−52.978 −34.016 34.551 1.00 1.32 1SG 87 ATOM 87 CD1 LEU 10 −54.665−33.675 32.658 1.00 1.32 1SG 88 ATOM 88 C LEU 10 −52.615 −36.204 30.8901.00 1.32 1SG 89 ATOM 89 O LEU 10 −51.639 −36.949 30.970 1.00 1.32 1SG90 ATOM 90 N HIS 11 −52.628 −35.110 30.109 1.00 1.17 1SG 91 ATOM 91 CAHIS 11 −51.459 −34.753 29.363 1.00 1.17 1SG 92 ATOM 92 ND1 HIS 11−52.477 −32.416 27.185 1.00 1.17 1SG 93 ATOM 93 CG HIS 11 −52.722−33.753 27.410 1.00 1.17 1SG 94 ATOM 94 CB HIS 11 −51.676 −34.738 27.8431.00 1.17 1SG 95 ATOM 95 NE2 HIS 11 −54.642 −32.740 26.793 1.00 1.17 1SG96 ATOM 96 CD2 HIS 11 −54.050 −33.933 27.167 1.00 1.17 1SG 97 ATOM 97CE1 HIS 11 −53.659 −31.859 26.819 1.00 1.17 1SG 98 ATOM 98 C HIS 11−51.090 −33.367 29.771 1.00 1.17 1SG 99 ATOM 99 O HIS 11 −51.956 −32.54130.050 1.00 1.17 1SG 100 ATOM 100 N TYR 12 −49.776 −33.086 29.839 1.001.07 1SG 101 ATOM 101 CA TYR 12 −49.353 −31.767 30.205 1.00 1.07 1SG 102ATOM 102 CB TYR 12 −48.413 −31.736 31.421 1.00 1.07 1SG 103 ATOM 103 CGTYR 12 −48.065 −30.310 31.681 1.00 1.07 1SG 104 ATOM 104 CD1 TYR 12−48.914 −29.500 32.397 1.00 1.07 1SG 105 ATOM 105 CD2 TYR 12 −46.883−29.784 31.208 1.00 1.07 1SG 106 ATOM 106 CE1 TYR 12 −48.593 −28.18532.639 1.00 1.07 1SG 107 ATOM 107 CE2 TYR 12 −46.557 −28.469 31.446 1.001.07 1SG 108 ATOM 108 CZ TYR 12 −47.412 −27.669 32.163 1.00 1.07 1SG 109ATOM 109 OH TYR 12 −47.080 −26.319 32.407 1.00 1.07 1SG 110 ATOM 110 CTYR 12 −48.597 −31.214 29.047 1.00 1.07 1SG 111 ATOM 111 O TYR 12−47.765 −31.898 28.449 1.00 1.07 1SG 112 ATOM 112 N LEU 13 −48.884−29.953 28.683 1.00 1.16 1SG 113 ATOM 113 CA LEU 13 −48.187 −29.34727.589 1.00 1.16 1SG 114 ATOM 114 CB LEU 13 −49.044 −29.191 26.320 1.001.16 1SG 115 ATOM 115 CG LEU 13 −48.291 −28.540 25.145 1.00 1.16 1SG 116ATOM 116 CD2 LEU 13 −49.251 −28.166 24.005 1.00 1.16 1SG 117 ATOM 117CD1 LEU 13 −47.123 −29.417 24.678 1.00 1.16 1SG 118 ATOM 118 C LEU 13−47.791 −27.979 28.025 1.00 1.16 1SG 119 ATOM 119 O LEU 13 −48.356−27.435 28.974 1.00 1.16 1SG 120 ATOM 120 N TRP 14 −46.782 −27.39827.355 1.00 1.09 1SG 121 ATOM 121 CA TRP 14 −46.369 −26.073 27.706 1.001.09 1SG 122 ATOM 122 CB TRP 14 −45.227 −26.024 28.737 1.00 1.09 1SG 123ATOM 123 CG TRP 14 −45.155 −24.766 29.583 1.00 1.09 1SG 124 ATOM 124 CD2TRP 14 −45.323 −23.405 29.139 1.00 1.09 1SG 125 ATOM 125 CD1 TRP 14−44.990 −24.704 30.937 1.00 1.09 1SG 126 ATOM 126 NE1 TRP 14 −45.022−23.398 31.361 1.00 1.09 1SG 127 ATOM 127 CE2 TRP 14 −45.233 −22.58830.267 1.00 1.09 1SG 128 ATOM 128 CE3 TRP 14 −45.550 −22.873 27.901 1.001.09 1SG 129 ATOM 129 CZ2 TRP 14 −45.363 −21.230 30.172 1.00 1.09 1SG130 ATOM 130 CZ3 TRP 14 −45.666 −21.506 27.805 1.00 1.09 1SG 131 ATOM131 CH2 TRP 14 −45.574 −20.698 28.919 1.00 1.09 1SG 132 ATOM 132 C TRP14 −45.808 −25.528 26.433 1.00 1.09 1SG 133 ATOM 133 O TRP 14 −46.484−25.504 25.406 1.00 1.09 1SG 134 ATOM 134 N ALA 15 −44.543 −25.07026.468 1.00 1.00 1SG 135 ATOM 135 CA ALA 15 −43.937 −24.551 25.280 1.001.00 1SG 136 ATOM 136 CB ALA 15 −43.448 −23.096 25.423 1.00 1.00 1SG 137ATOM 137 C ALA 15 −42.737 −25.391 25.008 1.00 1.00 1SG 138 ATOM 138 OALA 15 −42.055 −25.842 25.925 1.00 1.00 1SG 139 ATOM 139 N LEU 16−42.459 −25.647 23.715 1.00 0.90 1SG 140 ATOM 140 CA LEU 16 −41.322−26.450 23.383 1.00 0.90 1SG 141 ATOM 141 CB LEU 16 −41.701 −27.90023.026 1.00 0.90 1SG 142 ATOM 142 CG LEU 16 −40.528 −28.838 22.661 1.000.90 1SG 143 ATOM 143 CD2 LEU 16 −39.484 −28.866 23.783 1.00 0.90 1SG144 ATOM 144 CD1 LEU 16 −39.921 −28.512 21.283 1.00 0.90 1SG 145 ATOM145 C LEU 16 −40.658 −25.815 22.212 1.00 0.90 1SG 146 ATOM 146 O LEU 16−41.319 −25.236 21.352 1.00 0.90 1SG 147 ATOM 147 N GLY 17 −39.314−25.898 22.161 1.00 0.57 1SG 148 ATOM 148 CA GLY 17 −38.593 −25.37021.044 1.00 0.57 1SG 149 ATOM 149 C GLY 17 −38.586 −23.882 21.143 1.000.57 1SG 150 ATOM 150 O GLY 17 −38.436 −23.188 20.138 1.00 0.57 1SG 151ATOM 151 N CYS 18 −38.748 −23.342 22.364 1.00 0.56 1SG 152 ATOM 152 CACYS 18 −38.739 −21.917 22.486 1.00 0.56 1SG 153 ATOM 153 CB CYS 18−39.560 −21.389 23.677 1.00 0.56 1SG 154 ATOM 154 SG CYS 18 −38.998−22.032 25.284 1.00 0.56 1SG 155 ATOM 155 C CYS 18 −37.318 −21.49122.663 1.00 0.56 1SG 156 ATOM 156 O CYS 18 −36.662 −21.851 23.636 1.000.56 1SG 157 ATOM 157 N TYR 19 −36.798 −20.726 21.689 1.00 0.93 1SG 158ATOM 158 CA TYR 19 −35.447 −20.259 21.775 1.00 0.93 1SG 159 ATOM 159 CBTYR 19 −34.492 −20.969 20.795 1.00 0.93 1SG 160 ATOM 160 CG TYR 19−33.127 −20.399 20.982 1.00 0.93 1SG 161 ATOM 161 CD1 TYR 19 −32.751−19.246 20.328 1.00 0.93 1SG 162 ATOM 162 CD2 TYR 19 −32.219 −21.01921.807 1.00 0.93 1SG 163 ATOM 163 CE1 TYR 19 −31.492 −18.721 20.500 1.000.93 1SG 164 ATOM 164 CE2 TYR 19 −30.958 −20.500 21.982 1.00 0.93 1SG165 ATOM 165 CZ TYR 19 −30.594 −19.348 21.328 1.00 0.93 1SG 166 ATOM 166OH TYR 19 −29.302 −18.808 21.503 1.00 0.93 1SG 167 ATOM 167 C TYR 19−35.453 −18.813 21.428 1.00 0.93 1SG 168 ATOM 168 O TYR 19 −36.227−18.367 20.586 1.00 0.93 1SG 169 ATOM 169 N MET 20 −34.589 −18.02922.101 1.00 1.20 1SG 170 ATOM 170 CA MET 20 −34.511 −16.632 21.797 1.001.20 1SG 171 ATOM 171 CB MET 20 −34.882 −15.722 22.985 1.00 1.20 1SG 172ATOM 172 CG MET 20 −34.804 −14.229 22.655 1.00 1.20 1SG 173 ATOM 173 SDMET 20 −35.234 −13.126 24.034 1.00 1.20 1SG 174 ATOM 174 CE MET 20−34.972 −11.593 23.095 1.00 1.20 1SG 175 ATOM 175 C MET 20 −33.091−16.338 21.459 1.00 1.20 1SG 176 ATOM 176 O MET 20 −32.182 −16.64622.225 1.00 1.20 1SG 177 ATOM 177 N LEU 21 −32.857 −15.748 20.274 1.001.29 1SG 178 ATOM 178 CA LEU 21 −31.516 −15.410 19.901 1.00 1.29 1SG 179ATOM 179 CB LEU 21 −30.978 −16.218 18.709 1.00 1.29 1SG 180 ATOM 180 CGLEU 21 −29.529 −15.853 18.328 1.00 1.29 1SG 181 ATOM 181 CD2 LEU 21−29.130 −16.500 16.988 1.00 1.29 1SG 182 ATOM 182 CD1 LEU 21 −28.550−16.179 19.460 1.00 1.29 1SG 183 ATOM 183 C LEU 21 −31.525 −13.97319.511 1.00 1.29 1SG 184 ATOM 184 O LEU 21 −32.476 −13.500 18.893 1.001.29 1SG 185 ATOM 185 N LEU 22 −30.465 −13.234 19.887 1.00 1.05 1SG 186ATOM 186 CA LEU 22 −30.418 −11.848 19.539 1.00 1.05 1SG 187 ATOM 187 CBLEU 22 −30.222 −10.918 20.749 1.00 1.05 1SG 188 ATOM 188 CG LEU 22−31.386 −10.962 21.755 1.00 1.05 1SG 189 ATOM 189 CD2 LEU 22 −31.541−12.361 22.373 1.00 1.05 1SG 190 ATOM 190 CD1 LEU 22 −32.687 −10.43621.129 1.00 1.05 1SG 191 ATOM 191 C LEU 22 −29.243 −11.655 18.642 1.001.05 1SG 192 ATOM 192 O LEU 22 −28.174 −12.218 18.872 1.00 1.05 1SG 193ATOM 193 N ALA 23 −29.423 −10.859 17.572 1.00 0.74 1SG 194 ATOM 194 CAALA 23 −28.332 −10.608 16.681 1.00 0.74 1SG 195 ATOM 195 CB ALA 23−28.563 −11.142 15.257 1.00 0.74 1SG 196 ATOM 196 C ALA 23 −28.185−9.127 16.578 1.00 0.74 1SG 197 ATOM 197 O ALA 23 −29.166 −8.405 16.4111.00 0.74 1SG 198 ATOM 198 N THR 24 −26.939 −8.634 15.701 1.00 0.71 1SG199 ATOM 199 CA THR 24 −26.714 −7.226 16.587 1.00 0.71 1SG 200 ATOM 200CB THR 24 −26.281 −6.579 17.869 1.00 0.71 1SG 201 ATOM 201 OG1 THR 24−26.285 −5.166 17.732 1.00 0.71 1SG 202 ATOM 202 CG2 THR 24 −24.869−7.077 18.221 1.00 0.71 1SG 203 ATOM 203 C THR 24 −25.609 −7.042 15.6021.00 0.71 1SG 204 ATOM 204 O THR 24 −24.696 −7.862 15.521 1.00 0.71 1SG205 ATOM 205 N VAL 25 −25.673 −5.959 14.806 1.00 0.70 1SG 206 ATOM 206CA VAL 25 −24.637 −5.736 13.845 1.00 0.70 1SG 207 ATOM 207 CB VAL 25−25.097 −5.878 12.425 1.00 0.70 1SG 208 ATOM 208 CG1 VAL 25 −26.159−4.801 12.146 1.00 0.70 1SG 209 ATOM 209 CG2 VAL 25 −23.867 −5.79011.506 1.00 0.70 1SG 210 ATOM 210 C VAL 25 −24.152 −4.335 14.014 1.000.70 1SG 211 ATOM 211 O VAL 25 −24.895 −3.455 14.444 1.00 0.70 1SG 212ATOM 212 N ALA 26 −22.864 −4.104 13.698 1.00 0.85 1SG 213 ATOM 213 CAALA 26 −22.319 −2.784 13.795 1.00 0.85 1SG 214 ATOM 214 CB ALA 26−21.684 −2.478 15.163 1.00 0.85 1SG 215 ATOM 215 C ALA 26 −21.234 −2.69512.777 1.00 0.85 1SG 216 ATOM 216 O ALA 26 −20.801 −3.706 12.229 1.000.85 1SG 217 ATOM 217 N LEU 27 −20.782 −1.460 12.481 1.00 1.04 1SG 218ATOM 218 CA LEU 27 −19.717 −1.314 11.532 1.00 1.04 1SG 219 ATOM 219 CBLEU 27 −20.075 −0.448 10.317 1.00 1.04 1SG 220 ATOM 220 CG LEU 27−18.910 −0.298 9.319 1.00 1.04 1SG 221 ATOM 221 CD2 LEU 27 −19.208 0.7788.264 1.00 1.04 1SG 222 ATOM 222 CD1 LEU 27 −18.525 −1.656 8.702 1.001.04 1SG 223 ATOM 223 C LEU 27 −18.605 −0.623 12.249 1.00 1.04 1SG 224ATOM 224 O LEU 27 −18.833 0.289 13.042 1.00 1.04 1SG 225 ATOM 225 N LYS28 −17.359 −1.065 12.004 1.00 0.95 1SG 226 ATOM 226 CA LYS 28 −16.255−0.434 12.655 1.00 0.95 1SG 227 ATOM 227 CB LYS 28 −15.863 −1.144 13.9641.00 0.95 1SG 228 ATOM 228 CG LYS 28 −16.993 −1.114 14.998 1.00 0.95 1SG229 ATOM 229 CD LYS 28 −16.834 −2.113 16.147 1.00 0.95 1SG 230 ATOM 230CE LYS 28 −17.991 −2.072 17.150 1.00 0.95 1SG 231 ATOM 231 NZ LYS 28−17.785 −3.079 18.215 1.00 0.95 1SG 232 ATOM 232 C LYS 28 −15.103 −0.50511.710 1.00 0.95 1SG 233 ATOM 233 O LYS 28 −14.434 −1.533 11.606 1.000.95 1SG 234 ATOM 234 N LEU 29 −14.850 0.596 10.978 1.00 0.89 1SG 235ATOM 235 CA LEU 29 −13.764 0.565 10.053 1.00 0.89 1SG 236 ATOM 236 CBLEU 29 −14.210 0.594 8.583 1.00 0.89 1SG 237 ATOM 237 CG LEU 29 −15.049−0.636 8.181 1.00 0.89 1SG 238 ATOM 238 CD2 LEU 29 −14.335 −1.944 8.5391.00 0.89 1SG 239 ATOM 239 CD1 LEU 29 −15.474 −0.568 6.709 1.00 0.89 1SG240 ATOM 240 C LEU 29 −12.913 1.769 10.284 1.00 0.89 1SG 241 ATOM 241 OLEU 29 −13.416 2.880 10.454 1.00 0.89 1SG 242 ATOM 242 N SER 30 −11.5841.554 10.320 1.00 0.79 1SG 243 ATOM 243 CA SER 30 −10.646 2.624 10.4771.00 0.79 1SG 244 ATOM 244 CB SER 30 −9.707 2.449 11.682 1.00 0.79 1SG245 ATOM 245 OG SER 30 −8.713 3.462 11.682 1.00 0.79 1SG 246 ATOM 246 CSER 30 −9.782 2.582 9.260 1.00 0.79 1SG 247 ATOM 247 O SER 30 −9.1571.562 8.978 1.00 0.79 1SG 248 ATOM 248 N PHE 31 −9.718 3.688 8.494 1.000.71 1SG 249 ATOM 249 CA PHE 31 −8.899 3.639 7.319 1.00 0.71 1SG 250ATOM 250 CB PHE 31 −9.682 3.737 5.995 1.00 0.71 1SG 251 ATOM 251 CG PHE31 −10.354 5.061 5.896 1.00 0.71 1SG 252 ATOM 252 CD1 PHE 31 −9.6436.165 5.494 1.00 0.71 1SG 253 ATOM 253 CD2 PHE 31 −11.693 5.196 6.1841.00 0.71 1SG 254 ATOM 254 CE1 PHE 31 −10.246 7.395 5.386 1.00 0.71 1SG255 ATOM 255 CE2 PHE 31 −12.307 6.422 6.080 1.00 0.71 1SG 256 ATOM 256CZ PHE 31 −11.583 7.522 5.681 1.00 0.71 1SG 257 ATOM 257 C PHE 31 −7.8874.745 7.388 1.00 0.71 1SG 258 ATOM 258 O PHE 31 −7.761 5.412 8.414 1.000.71 1SG 259 ATOM 259 N ARG 32 −7.123 4.947 6.288 1.00 0.71 1SG 260 ATOM260 CA ARG 32 −6.048 5.907 6.285 1.00 0.71 1SG 261 ATOM 261 CB ARG 32−4.688 5.258 5.993 1.00 0.71 1SG 262 ATOM 262 CG ARG 32 −4.344 4.1356.973 1.00 0.71 1SG 263 ATOM 263 CD ARG 32 −3.068 3.383 6.599 1.00 0.711SG 264 ATOM 264 NE ARG 32 −1.921 4.246 6.989 1.00 0.71 1SG 265 ATOM 265CZ ARG 32 −0.753 4.186 6.286 1.00 0.71 1SG 266 ATOM 266 NH1 ARG 32−0.642 3.357 5.207 1.00 0.71 1SG 267 ATOM 267 NH2 ARG 32 0.303 4.9636.662 1.00 0.71 1SG 268 ATOM 268 C ARG 32 −6.273 6.932 5.202 1.00 0.711SG 269 ATOM 269 O ARG 32 −7.209 6.810 4.418 1.00 0.71 1SG 270 ATOM 270N LEU 33 −5.404 7.979 5.150 1.00 0.75 1SG 271 ATOM 271 CA LEU 33 −5.4949.082 4.210 1.00 0.75 1SG 272 ATOM 272 CB LEU 33 −5.952 10.380 4.8931.00 0.75 1SG 273 ATOM 273 CG LEU 33 −6.028 11.581 3.941 1.00 0.75 1SG274 ATOM 274 CD2 LEU 33 −6.241 12.896 4.707 1.00 0.75 1SG 275 ATOM 275CD1 LEU 33 −7.083 11.341 2.859 1.00 0.75 1SG 276 ATOM 276 C LEU 33−4.125 9.368 3.616 1.00 0.75 1SG 277 ATOM 277 O LEU 33 −3.133 8.8674.141 1.00 0.75 1SG 278 ATOM 278 N LYS 34 −4.028 10.163 2.499 1.00 0.981SG 279 ATOM 279 CA LYS 34 −2.737 10.455 1.887 1.00 0.98 1SG 280 ATOM280 CB LYS 34 −2.043 9.154 1.409 1.00 0.98 1SG 281 ATOM 281 CG LYS 34−0.863 9.278 0.442 1.00 0.98 1SG 282 ATOM 282 CD LYS 34 −1.251 9.534−1.019 1.00 0.98 1SG 283 ATOM 283 CE LYS 34 −0.051 9.652 −1.960 1.000.98 1SG 284 ATOM 284 NZ LYS 34 −0.512 9.899 −3.343 1.00 0.98 1SG 285ATOM 285 C LYS 34 −2.850 11.426 0.722 1.00 0.98 1SG 286 ATOM 286 O LYS34 −3.945 11.707 0.239 1.00 0.98 1SG 287 ATOM 287 N CYS 35 −1.697 11.9970.262 1.00 1.08 1SG 288 ATOM 288 CA CYS 35 −1.654 12.849 −0.911 1.001.08 1SG 289 ATOM 289 CB CYS 35 −2.428 14.178 −0.834 1.00 1.08 1SG 290ATOM 290 SG CYS 35 −1.655 15.418 −1.935 1.00 1.08 1SG 291 ATOM 291 C CYS35 −0.263 13.239 −1.329 1.00 1.08 1SG 292 ATOM 292 O CYS 35 0.214 12.824−2.384 1.00 1.08 1SG 293 ATOM 293 N ASP 36 0.440 14.017 −0.489 1.00 0.851SG 294 ATOM 294 CA ASP 36 1.638 14.705 −0.888 1.00 0.85 1SG 295 ATOM295 CB ASP 36 2.339 15.353 0.320 1.00 0.85 1SG 296 ATOM 296 CG ASP 363.527 16.178 −0.154 1.00 0.85 1SG 297 ATOM 297 OD1 ASP 36 3.687 16.338−1.393 1.00 0.85 1SG 298 ATOM 298 OD2 ASP 36 4.292 16.658 0.724 1.000.85 1SG 299 ATOM 299 C ASP 36 2.636 13.809 −1.546 1.00 0.85 1SG 300ATOM 300 O ASP 36 3.121 14.117 −2.635 1.00 0.85 1SG 301 ATOM 301 N SER37 2.968 12.664 −0.933 1.00 0.55 1SG 302 ATOM 302 CA SER 37 4.026 11.867−1.473 1.00 0.55 1SG 303 ATOM 303 CB SER 37 4.981 11.325 −0.393 1.000.55 1SG 304 ATOM 304 OG SER 37 6.012 10.547 −0.982 1.00 0.55 1SG 305ATOM 305 C SER 37 3.454 10.698 −2.194 1.00 0.55 1SG 306 ATOM 306 O SER37 2.663 9.935 −1.641 1.00 0.55 1SG 307 ATOM 307 N ASP 38 3.850 10.545−3.469 1.00 0.50 1SG 308 ATOM 308 CA ASP 38 3.409 9.427 −4.245 1.00 0.501SG 309 ATOM 309 CB ASP 38 3.875 9.487 −5.711 1.00 0.50 1SG 310 ATOM 310CG ASP 38 3.149 8.402 −6.491 1.00 0.50 1SG 311 ATOM 311 OD1 ASP 38 2.4627.566 −5.847 1.00 0.50 1SG 312 ATOM 312 OD2 ASP 38 3.274 8.398 −7.7451.00 0.50 1SG 313 ATOM 313 C ASP 38 4.038 8.237 −3.613 1.00 0.50 1SG 314ATOM 314 O ASP 38 3.439 7.168 −3.521 1.00 0.50 1SG 315 ATOM 315 N HIS 395.270 8.445 −3.117 1.00 0.68 1SG 316 ATOM 316 CA HIS 39 6.095 7.451−2.500 1.00 0.68 1SG 317 ATOM 317 ND1 HIS 39 9.227 6.426 −2.704 1.000.68 1SG 318 ATOM 318 CG HIS 39 8.544 7.129 −1.736 1.00 0.68 1SG 319ATOM 319 CB HIS 39 7.421 8.081 −2.028 1.00 0.68 1SG 320 ATOM 320 NE2 HIS39 10.192 5.932 −0.763 1.00 0.68 1SG 321 ATOM 321 CD2 HIS 39 9.144 6.812−0.556 1.00 0.68 1SG 322 ATOM 322 CE1 HIS 39 10.202 5.729 −2.068 1.000.68 1SG 323 ATOM 323 C HIS 39 5.346 6.937 −1.316 1.00 0.68 1SG 324 ATOM324 O HIS 39 5.386 5.750 −0.994 1.00 0.68 1SG 325 ATOM 325 N LEU 404.627 7.838 −0.625 1.00 0.69 1SG 326 ATOM 326 CA LEU 40 3.878 7.4360.523 1.00 0.69 1SG 327 ATOM 327 CB LEU 40 3.640 8.617 1.477 1.00 0.691SG 328 ATOM 328 CG LEU 40 4.962 9.244 1.954 1.00 0.69 1SG 329 ATOM 329CD2 LEU 40 5.905 8.176 2.529 1.00 0.69 1SG 330 ATOM 330 CD1 LEU 40 4.72510.422 2.908 1.00 0.69 1SG 331 ATOM 331 C LEU 40 2.562 6.932 0.030 1.000.69 1SG 332 ATOM 332 O LEU 40 2.414 6.601 −1.143 1.00 0.69 1SG 333 ATOM333 N GLY 41 1.563 6.839 0.925 1.00 0.58 1SG 334 ATOM 334 CA GLY 410.279 6.384 0.480 1.00 0.58 1SG 335 ATOM 335 C GLY 41 0.058 5.015 1.0271.00 0.58 1SG 336 ATOM 336 O GLY 41 0.957 4.403 1.603 1.00 0.58 1SG 337ATOM 337 N LEU 42 −1.171 4.503 0.847 1.00 0.76 1SG 338 ATOM 338 CA LEU42 −1.520 3.213 1.357 1.00 0.76 1SG 339 ATOM 339 CB LEU 42 −2.978 2.8301.055 1.00 0.76 1SG 340 ATOM 340 CG LEU 42 −4.005 3.751 1.742 1.00 0.761SG 341 ATOM 341 CD2 LEU 42 −3.880 5.203 1.252 1.00 0.76 1SG 342 ATOM342 CD1 LEU 42 −3.926 3.626 3.272 1.00 0.76 1SG 343 ATOM 343 C LEU 42−0.640 2.202 0.707 1.00 0.76 1SG 344 ATOM 344 O LEU 42 0.021 1.419 1.3821.00 0.76 1SG 345 ATOM 345 N GLU 43 −0.586 2.194 −0.636 1.00 1.04 1SG346 ATOM 346 CA GLU 43 0.252 1.221 −1.273 1.00 1.04 1SG 347 ATOM 347 CBGLU 43 −0.499 0.320 −2.270 1.00 1.04 1SG 348 ATOM 348 CG GLU 43 0.399−0.718 −2.951 1.00 1.04 1SG 349 ATOM 349 CD GLU 43 0.653 −1.837 −1.9591.00 1.04 1SG 350 ATOM 350 OE1 GLU 43 −0.279 −2.130 −1.164 1.00 1.04 1SG351 ATOM 351 OE2 GLU 43 1.775 −2.410 −1.974 1.00 1.04 1SG 352 ATOM 352 CGLU 43 1.279 1.947 −2.064 1.00 1.04 1SG 353 ATOM 353 O GLU 43 1.0382.331 −3.207 1.00 1.04 1SG 354 ATOM 354 N SER 44 2.471 2.171 −1.475 1.001.17 1SG 355 ATOM 355 CA SER 44 3.462 2.812 −2.273 1.00 1.17 1SG 356ATOM 356 CB SER 44 3.347 4.336 −2.364 1.00 1.17 1SG 357 ATOM 357 OG SER44 4.402 4.807 −3.189 1.00 1.17 1SG 358 ATOM 358 C SER 44 4.815 2.542−1.708 1.00 1.17 1SG 359 ATOM 359 O SER 44 5.642 1.908 −2.359 1.00 1.171SG 360 ATOM 360 N ARG 45 5.094 3.023 −0.483 1.00 1.38 1SG 361 ATOM 361CA ARG 45 6.448 2.809 −0.042 1.00 1.38 1SG 362 ATOM 362 CB ARG 45 7.4113.823 −0.666 1.00 1.38 1SG 363 ATOM 363 CG ARG 45 8.887 3.436 −0.5731.00 1.38 1SG 364 ATOM 364 CD ARG 45 9.310 2.382 −1.598 1.00 1.38 1SG365 ATOM 365 NE ARG 45 10.800 2.350 −1.610 1.00 1.38 1SG 366 ATOM 366 CZARG 45 11.477 1.568 −0.721 1.00 1.38 1SG 367 ATOM 367 NH1 ARG 45 10.7880.786 0.157 1.00 1.38 1SG 368 ATOM 368 NH2 ARG 45 12.841 1.568 −0.7131.00 1.38 1SG 369 ATOM 369 C ARG 45 6.523 2.976 1.430 1.00 1.38 1SG 370ATOM 370 O ARG 45 5.767 2.374 2.194 1.00 1.38 1SG 371 ATOM 371 N GLU 467.491 3.822 1.857 1.00 1.32 1SG 372 ATOM 372 CA GLU 46 7.785 4.130 3.2171.00 1.32 1SG 373 ATOM 373 CB GLU 46 6.747 5.054 3.895 1.00 1.32 1SG 374ATOM 374 CG GLU 46 5.352 4.454 4.038 1.00 1.32 1SG 375 ATOM 375 CD GLU46 4.545 4.758 2.785 1.00 1.32 1SG 376 ATOM 376 OE1 GLU 46 5.129 5.3191.821 1.00 1.32 1SG 377 ATOM 377 OE2 GLU 46 3.331 4.420 2.771 1.00 1.321SG 378 ATOM 378 C GLU 46 7.875 2.888 4.027 1.00 1.32 1SG 379 ATOM 379 OGLU 46 7.747 2.916 5.254 1.00 1.32 1SG 380 ATOM 380 N SER 47 8.137 1.7333.379 1.00 0.94 1SG 381 ATOM 381 CA SER 47 8.253 0.506 4.094 1.00 0.941SG 382 ATOM 382 CB SER 47 7.092 −0.471 3.847 1.00 0.94 1SG 383 ATOM 383OG SER 47 7.094 −0.894 2.494 1.00 0.94 1SG 384 ATOM 384 C SER 47 9.494−0.169 3.610 1.00 0.94 1SG 385 ATOM 385 O SER 47 10.152 0.318 2.695 1.000.94 1SG 386 ATOM 386 N GLN 48 9.856 −1.294 4.243 1.00 0.80 1SG 387 ATOM387 CA GLN 48 11.008 −2.015 3.798 1.00 0.80 1SG 388 ATOM 388 CB GLN 4811.377 −3.214 4.696 1.00 0.80 1SG 389 ATOM 389 CG GLN 48 11.919 −2.8336.076 1.00 0.80 1SG 390 ATOM 390 CD GLN 48 10.756 −2.469 6.988 1.00 0.801SG 391 ATOM 391 OE1 GLN 48 10.125 −1.423 6.847 1.00 0.80 1SG 392 ATOM392 NE2 GLN 48 10.465 −3.363 7.971 1.00 0.80 1SG 393 ATOM 393 C GLN 4810.679 −2.563 2.449 1.00 0.80 1SG 394 ATOM 394 O GLN 48 11.500 −2.5371.533 1.00 0.80 1SG 395 ATOM 395 N SER 49 9.436 −3.054 2.291 1.00 0.771SG 396 ATOM 396 CA SER 49 9.028 −3.633 1.047 1.00 0.77 1SG 397 ATOM 397CB SER 49 7.599 −4.206 1.070 1.00 0.77 1SG 398 ATOM 398 OG SER 49 7.526−5.289 1.986 1.00 0.77 1SG 399 ATOM 399 C SER 49 9.086 −2.576 −0.0011.00 0.77 1SG 400 ATOM 400 O SER 49 9.267 −1.396 0.295 1.00 0.77 1SG 401ATOM 401 N GLN 50 8.951 −2.999 −1.273 1.00 0.67 1SG 402 ATOM 402 CA GLN50 9.010 −2.089 −2.378 1.00 0.67 1SG 403 ATOM 403 CB GLN 50 8.938 −2.815−3.735 1.00 0.67 1SG 404 ATOM 404 CG GLN 50 7.635 −3.586 −3.948 1.000.67 1SG 405 ATOM 405 CD GLN 50 7.692 −4.251 −5.317 1.00 0.67 1SG 406ATOM 406 OE1 GLN 50 8.635 −4.049 −6.081 1.00 0.67 1SG 407 ATOM 407 NE2GLN 50 6.649 −5.060 −5.644 1.00 0.67 1SG 408 ATOM 408 C GLN 50 7.867−1.139 −2.290 1.00 0.67 1SG 409 ATOM 409 O GLN 50 8.047 0.074 −2.3971.00 0.67 1SG 410 ATOM 410 N TYR 51 6.645 −1.662 −2.066 1.00 0.56 1SG411 ATOM 411 CA TYR 51 5.499 −0.795 −2.001 1.00 0.56 1SG 412 ATOM 412 CBTYR 51 4.274 −1.334 −2.751 1.00 0.56 1SG 413 ATOM 413 CG TYR 51 4.603−1.334 −4.203 1.00 0.56 1SG 414 ATOM 414 CD1 TYR 51 4.471 −0.184 −4.9501.00 0.56 1SG 415 ATOM 415 CD2 TYR 51 5.045 −2.480 −4.825 1.00 0.56 1SG416 ATOM 416 CE1 TYR 51 4.773 −0.177 −6.291 1.00 0.56 1SG 417 ATOM 417CE2 TYR 51 5.353 −2.480 −6.165 1.00 0.56 1SG 418 ATOM 418 CZ TYR 515.222 −1.327 −6.898 1.00 0.56 1SG 419 ATOM 419 OH TYR 51 5.529 −1.323−8.276 1.00 0.56 1SG 420 ATOM 420 C TYR 51 5.132 −0.641 −0.565 1.00 0.561SG 421 ATOM 421 O TYR 51 5.762 −1.233 0.310 1.00 0.56 1SG 422 ATOM 422N CYS 52 4.114 0.203 −0.279 1.00 0.53 1SG 423 ATOM 423 CA CYS 52 3.6900.356 1.070 1.00 0.53 1SG 424 ATOM 424 CB CYS 52 2.794 1.583 1.315 1.000.53 1SG 425 ATOM 425 SG CYS 52 2.315 1.747 3.061 1.00 0.53 1SG 426 ATOM426 C CYS 52 2.882 −0.867 1.338 1.00 0.53 1SG 427 ATOM 427 O CYS 521.652 −0.851 1.292 1.00 0.53 1SG 428 ATOM 428 N ARG 53 3.607 −1.9671.589 1.00 0.47 1SG 429 ATOM 429 CA ARG 53 3.099 −3.266 1.895 1.00 0.471SG 430 ATOM 430 CB ARG 53 4.187 −4.355 1.857 1.00 0.47 1SG 431 ATOM 431CG ARG 53 3.658 −5.764 2.129 1.00 0.47 1SG 432 ATOM 432 CD ARG 53 4.743−6.840 2.102 1.00 0.47 1SG 433 ATOM 433 NE ARG 53 4.083 −8.146 2.3781.00 0.47 1SG 434 ATOM 434 CZ ARG 53 4.841 −9.254 2.621 1.00 0.47 1SG435 ATOM 435 NH1 ARG 53 6.202 −9.161 2.627 1.00 0.47 1SG 436 ATOM 436NH2 ARG 53 4.236 −10.456 2.851 1.00 0.47 1SG 437 ATOM 437 C ARG 53 2.505−3.270 3.261 1.00 0.47 1SG 438 ATOM 438 O ARG 53 1.587 −4.037 3.542 1.000.47 1SG 439 ATOM 439 N ASN 54 3.024 −2.410 4.147 1.00 0.47 1SG 440 ATOM440 CA ASN 54 2.581 −2.431 5.512 1.00 0.47 1SG 441 ATOM 441 CB ASN 543.236 −1.369 6.394 1.00 0.47 1SG 442 ATOM 442 CG ASN 54 4.689 −1.7746.582 1.00 0.47 1SG 443 ATOM 443 OD1 ASN 54 5.441 −1.934 5.621 1.00 0.471SG 444 ATOM 444 ND2 ASN 54 5.094 −1.950 7.868 1.00 0.47 1SG 445 ATOM445 C ASN 54 1.106 −2.214 5.546 1.00 0.47 1SG 446 ATOM 446 O ASN 540.413 −2.798 6.379 1.00 0.47 1SG 447 ATOM 447 N ILE 55 0.584 −1.3774.633 1.00 0.61 1SG 448 ATOM 448 CA ILE 55 −0.823 −1.122 4.628 1.00 0.611SG 449 ATOM 449 CB ILE 55 −1.242 −0.214 3.501 1.00 0.61 1SG 450 ATOM450 CG2 ILE 55 −1.061 −0.973 2.174 1.00 0.61 1SG 451 ATOM 451 CG1 ILE 55−2.669 0.333 3.703 1.00 0.61 1SG 452 ATOM 452 CD1 ILE 55 −3.768 −0.7263.627 1.00 0.61 1SG 453 ATOM 453 C ILE 55 −1.520 −2.441 4.474 1.00 0.611SG 454 ATOM 454 O ILE 55 −2.547 −2.683 5.103 1.00 0.61 1SG 455 ATOM 455N LEU 56 −0.932 −3.354 3.681 1.00 0.51 1SG 456 ATOM 456 CA LEU 56 −1.510−4.634 3.396 1.00 0.51 1SG 457 ATOM 457 CB LEU 56 −0.649 −5.499 2.4591.00 0.51 1SG 458 ATOM 458 CG LEU 56 −0.488 −4.907 1.049 1.00 0.51 1SG459 ATOM 459 CD2 LEU 56 0.138 −5.926 0.083 1.00 0.51 1SG 460 ATOM 460CD1 LEU 56 0.279 −3.576 1.100 1.00 0.51 1SG 461 ATOM 461 C LEU 56 −1.663−5.401 4.669 1.00 0.51 1SG 462 ATOM 462 O LEU 56 −2.607 −6.176 4.8131.00 0.51 1SG 463 ATOM 463 N TYR 57 −0.742 −5.198 5.630 1.00 0.40 1SG464 ATOM 464 CA TYR 57 −0.773 −5.925 6.869 1.00 0.40 1SG 465 ATOM 465 CBTYR 57 0.257 −5.433 7.902 1.00 0.40 1SG 466 ATOM 466 CG TYR 57 1.604−5.889 7.457 1.00 0.40 1SG 467 ATOM 467 CD1 TYR 57 2.303 −5.199 6.4941.00 0.40 1SG 468 ATOM 468 CD2 TYR 57 2.169 −7.013 8.016 1.00 0.40 1SG469 ATOM 469 CE1 TYR 57 3.547 −5.627 6.091 1.00 0.40 1SG 470 ATOM 470CE2 TYR 57 3.411 −7.444 7.617 1.00 0.40 1SG 471 ATOM 471 CZ TYR 57 4.102−6.751 6.653 1.00 0.40 1SG 472 ATOM 472 OH TYR 57 5.376 −7.194 6.2421.00 0.40 1SG 473 ATOM 473 C TYR 57 −2.126 −5.776 7.481 1.00 0.40 1SG474 ATOM 474 O TYR 57 −2.590 −6.666 8.192 1.00 0.40 1SG 475 ATOM 475 NASN 58 −2.796 −4.642 7.215 1.00 0.69 1SG 476 ATOM 476 CA ASN 58 −4.098−4.423 7.773 1.00 0.69 1SG 477 ATOM 477 CB ASN 58 −4.792 −3.152 7.2461.00 0.69 1SG 478 ATOM 478 CG ASN 58 −5.155 −3.346 5.772 1.00 0.69 1SG479 ATOM 479 OD1 ASN 58 −4.596 −4.172 5.052 1.00 0.69 1SG 480 ATOM 480ND2 ASN 58 −6.145 −2.542 5.299 1.00 0.69 1SG 481 ATOM 481 C ASN 58−4.968 −5.569 7.376 1.00 0.69 1SG 482 ATOM 482 O ASN 58 −4.652 −6.3096.445 1.00 0.69 1SG 483 ATOM 483 N PHE 59 −6.083 −5.765 8.104 1.00 0.931SG 484 ATOM 484 CA PHE 59 −6.993 −6.798 7.717 1.00 0.93 1SG 485 ATOM485 CB PHE 59 −7.300 −7.835 8.821 1.00 0.93 1SG 486 ATOM 486 CG PHE 59−7.813 −7.183 10.061 1.00 0.93 1SG 487 ATOM 487 CD1 PHE 59 −6.937 −6.59610.945 1.00 0.93 1SG 488 ATOM 488 CD2 PHE 59 −9.157 −7.176 10.356 1.000.93 1SG 489 ATOM 489 CE1 PHE 59 −7.391 −6.003 12.100 1.00 0.93 1SG 490ATOM 490 CE2 PHE 59 −9.621 −6.586 11.507 1.00 0.93 1SG 491 ATOM 491 CZPHE 59 −8.737 −6.002 12.382 1.00 0.93 1SG 492 ATOM 492 C PHE 59 −8.251−6.146 7.235 1.00 0.93 1SG 493 ATOM 493 O PHE 59 −8.207 −5.131 6.5431.00 0.93 1SG 494 ATOM 494 N LEU 60 −9.413 −6.730 7.580 1.00 0.81 1SG495 ATOM 495 CA LEU 60 −10.688 −6.241 7.141 1.00 0.81 1SG 496 ATOM 496CB LEU 60 −11.853 −7.121 7.625 1.00 0.81 1SG 497 ATOM 497 CG LEU 60−11.761 −8.594 7.188 1.00 0.81 1SG 498 ATOM 498 CD2 LEU 60 −13.092−9.322 7.429 1.00 0.81 1SG 499 ATOM 499 CD1 LEU 60 −10.564 −9.303 7.8451.00 0.81 1SG 500 ATOM 500 C LEU 60 −10.922 −4.889 7.730 1.00 0.81 1SG501 ATOM 501 O LEU 60 −11.477 −3.996 7.092 1.00 0.81 1SG 502 ATOM 502 NLYS 61 −10.461 −4.696 8.973 1.00 0.65 1SG 503 ATOM 503 CA LYS 61 −10.774−3.505 9.696 1.00 0.65 1SG 504 ATOM 504 CB LYS 61 −10.150 −3.477 11.1031.00 0.65 1SG 505 ATOM 505 CG LYS 61 −8.630 −3.340 11.120 1.00 0.65 1SG506 ATOM 506 CD LYS 61 −8.051 −3.121 12.520 1.00 0.65 1SG 507 ATOM 507CE LYS 61 −8.870 −2.158 13.381 1.00 0.65 1SG 508 ATOM 508 NZ LYS 61−10.025 −2.873 13.972 1.00 0.65 1SG 509 ATOM 509 C LYS 61 −10.350 −2.2858.941 1.00 0.65 1SG 510 ATOM 510 O LYS 61 −11.006 −1.253 9.060 1.00 0.651SG 511 ATOM 511 N LEU 62 −9.258 −2.338 8.149 1.00 0.64 1SG 512 ATOM 512CA LEU 62 −8.865 −1.123 7.486 1.00 0.64 1SG 513 ATOM 513 CB LEU 62−7.344 −0.889 7.407 1.00 0.64 1SG 514 ATOM 514 CG LEU 62 −6.609 −0.7948.754 1.00 0.64 1SG 515 ATOM 515 CD2 LEU 62 −5.236 −0.125 8.585 1.000.64 1SG 516 ATOM 516 CD1 LEU 62 −6.519 −2.161 9.444 1.00 0.64 1SG 517ATOM 517 C LEU 62 −9.300 −1.142 6.054 1.00 0.64 1SG 518 ATOM 518 O LEU62 −8.821 −1.950 5.260 1.00 0.64 1SG 519 ATOM 519 N PRO 63 −10.211−0.276 5.700 1.00 0.60 1SG 520 ATOM 520 CA PRO 63 −10.519 −0.144 4.3051.00 0.60 1SG 521 ATOM 521 CD PRO 63 −11.392 −0.085 6.527 1.00 0.60 1SG522 ATOM 522 CB PRO 63 −11.931 0.420 4.228 1.00 0.60 1SG 523 ATOM 523 CGPRO 63 −12.576 −0.003 5.555 1.00 0.60 1SG 524 ATOM 524 C PRO 63 −9.4880.801 3.788 1.00 0.60 1SG 525 ATOM 525 O PRO 63 −8.878 1.497 4.598 1.000.60 1SG 526 ATOM 526 N ALA 64 −9.246 0.849 2.467 1.00 0.40 1SG 527 ATOM527 CA ALA 64 −8.254 1.781 2.028 1.00 0.40 1SG 528 ATOM 528 CB ALA 64−7.192 1.156 1.109 1.00 0.40 1SG 529 ATOM 529 C ALA 64 −8.950 2.8421.242 1.00 0.40 1SG 530 ATOM 530 O ALA 64 −9.348 2.623 0.099 1.00 0.401SG 531 ATOM 531 N LYS 65 −9.126 4.027 1.853 1.00 0.51 1SG 532 ATOM 532CA LYS 65 −9.733 5.121 1.156 1.00 0.51 1SG 533 ATOM 533 CB LYS 65−10.958 5.729 1.870 1.00 0.51 1SG 534 ATOM 534 CG LYS 65 −12.292 5.0321.586 1.00 0.51 1SG 535 ATOM 535 CD LYS 65 −12.436 3.612 2.136 1.00 0.511SG 536 ATOM 536 CE LYS 65 −13.799 2.997 1.805 1.00 0.51 1SG 537 ATOM537 NZ LYS 65 −13.895 1.623 2.338 1.00 0.51 1SG 538 ATOM 538 C LYS 65−8.703 6.192 1.083 1.00 0.51 1SG 539 ATOM 539 O LYS 65 −8.231 6.6832.104 1.00 0.51 1SG 540 ATOM 540 N ARG 66 −8.315 6.589 −0.137 1.00 0.721SG 541 ATOM 541 CA ARG 66 −7.321 7.611 −0.220 1.00 0.72 1SG 542 ATOM542 CB ARG 66 −6.212 7.295 −1.242 1.00 0.72 1SG 543 ATOM 543 CG ARG 66−5.136 8.378 −1.350 1.00 0.72 1SG 544 ATOM 544 CD ARG 66 −4.009 8.017−2.319 1.00 0.72 1SG 545 ATOM 545 NE ARG 66 −3.263 6.871 −1.725 1.000.72 1SG 546 ATOM 546 CZ ARG 66 −2.820 5.855 −2.521 1.00 0.72 1SG 547ATOM 547 NH1 ARG 66 −3.078 5.877 −3.862 1.00 0.72 1SG 548 ATOM 548 NH2ARG 66 −2.120 4.818 −1.975 1.00 0.72 1SG 549 ATOM 549 C ARG 66 −7.9928.872 −0.657 1.00 0.72 1SG 550 ATOM 550 O ARG 66 −8.517 8.949 −1.7661.00 0.72 1SG 551 ATOM 551 N SER 67 −8.014 9.893 0.227 1.00 0.64 1SG 552ATOM 552 CA SER 67 −8.534 11.173 −0.156 1.00 0.64 1SG 553 ATOM 553 CBSER 67 −9.253 11.945 0.961 1.00 0.64 1SG 554 ATOM 554 OG SER 67 −10.45311.282 1.324 1.00 0.64 1SG 555 ATOM 555 C SER 67 −7.323 11.949 −0.5091.00 0.64 1SG 556 ATOM 556 O SER 67 −6.441 12.154 0.322 1.00 0.64 1SG557 ATOM 557 N ILE 68 −7.241 12.404 −1.765 1.00 0.58 1SG 558 ATOM 558 CAILE 68 −6.010 13.016 −2.143 1.00 0.58 1SG 559 ATOM 559 CB ILE 68 −5.37012.311 −3.302 1.00 0.58 1SG 560 ATOM 560 CG2 ILE 68 −6.286 12.489 −4.5251.00 0.58 1SG 561 ATOM 561 CG1 ILE 68 −3.934 12.793 −3.520 1.00 0.58 1SG562 ATOM 562 CD1 ILE 68 −3.147 11.922 −4.499 1.00 0.58 1SG 563 ATOM 563C ILE 68 −6.257 14.417 −2.572 1.00 0.58 1SG 564 ATOM 564 O ILE 68 −7.25114.712 −3.231 1.00 0.58 1SG 565 ATOM 565 N ASN 69 −5.353 15.329 −2.1641.00 0.86 1SG 566 ATOM 566 CA ASN 69 −5.415 16.668 −2.661 1.00 0.86 1SG567 ATOM 567 CB ASN 69 −5.274 17.767 −1.579 1.00 0.86 1SG 568 ATOM 568CG ASN 69 −3.970 17.637 −0.801 1.00 0.86 1SG 569 ATOM 569 OD1 ASN 69−3.640 16.573 −0.284 1.00 0.86 1SG 570 ATOM 570 ND2 ASN 69 −3.207 18.759−0.712 1.00 0.86 1SG 571 ATOM 571 C ASN 69 −4.276 16.784 −3.620 1.000.86 1SG 572 ATOM 572 O ASN 69 −3.395 17.627 −3.472 1.00 0.86 1SG 573ATOM 573 N CYS 70 −4.267 15.915 −4.647 1.00 1.19 1SG 574 ATOM 574 CA CYS70 −3.202 15.945 −5.601 1.00 1.19 1SG 575 ATOM 575 CB CYS 70 −1.81715.934 −4.942 1.00 1.19 1SG 576 ATOM 576 SG CYS 70 −1.505 14.566 −3.7841.00 1.19 1SG 577 ATOM 577 C CYS 70 −3.347 14.746 −6.487 1.00 1.19 1SG578 ATOM 578 O CYS 70 −4.438 14.196 −6.622 1.00 1.19 1SG 579 ATOM 579 NSER 71 −2.248 14.321 −7.143 1.00 1.04 1SG 580 ATOM 580 CA SER 71 −2.33513.189 −8.024 1.00 1.04 1SG 581 ATOM 581 CB SER 71 −1.805 13.466 −9.4421.00 1.04 1SG 582 ATOM 582 OG SER 71 −2.610 14.443 −10.085 1.00 1.04 1SG583 ATOM 583 C SER 71 −1.515 12.070 −7.455 1.00 1.04 1SG 584 ATOM 584 OSER 71 −0.775 12.254 −6.490 1.00 1.04 1SG 585 ATOM 585 N GLY 72 −1.64410.862 −8.049 1.00 0.81 1SG 586 ATOM 586 CA GLY 72 −0.919 9.705 −7.5991.00 0.81 1SG 587 ATOM 587 C GLY 72 −1.941 8.681 −7.228 1.00 0.81 1SG588 ATOM 588 O GLY 72 −2.429 8.652 −6.100 1.00 0.81 1SG 589 ATOM 589 NVAL 73 −2.279 7.791 −8.179 1.00 0.91 1SG 590 ATOM 590 CA VAL 73 −3.3106.825 −7.938 1.00 0.91 1SG 591 ATOM 591 CB VAL 73 −3.938 6.307 −9.1991.00 0.91 1SG 592 ATOM 592 CG1 VAL 73 −4.626 7.477 −9.923 1.00 0.91 1SG593 ATOM 593 CG2 VAL 73 −2.852 5.609 −10.035 1.00 0.91 1SG 594 ATOM 594C VAL 73 −2.728 5.660 −7.223 1.00 0.91 1SG 595 ATOM 595 O VAL 73 −1.8085.789 −6.419 1.00 0.91 1SG 596 ATOM 596 N THR 74 −3.294 4.470 −7.4851.00 0.86 1SG 597 ATOM 597 CA THR 74 −2.807 3.297 −6.838 1.00 0.86 1SG598 ATOM 598 CB THR 74 −3.660 2.870 −5.678 1.00 0.86 1SG 599 ATOM 599OG1 THR 74 −2.998 1.877 −4.908 1.00 0.86 1SG 600 ATOM 600 CG2 THR 74−4.992 2.326 −6.223 1.00 0.86 1SG 601 ATOM 601 C THR 74 −2.843 2.205−7.848 1.00 0.86 1SG 602 ATOM 602 O THR 74 −2.998 2.452 −9.043 1.00 0.861SG 603 ATOM 603 N ARG 75 −2.687 0.954 −7.383 1.00 0.52 1SG 604 ATOM 604CA ARG 75 −2.731 −0.154 −8.282 1.00 0.52 1SG 605 ATOM 605 CB ARG 75−2.642 −1.507 −7.560 1.00 0.52 1SG 606 ATOM 606 CG ARG 75 −1.305 −1.757−6.863 1.00 0.52 1SG 607 ATOM 607 CD ARG 75 −1.271 −3.079 −6.093 1.000.52 1SG 608 ATOM 608 NE ARG 75 0.074 −3.204 −5.465 1.00 0.52 1SG 609ATOM 609 CZ ARG 75 1.081 −3.829 −6.142 1.00 0.52 1SG 610 ATOM 610 NH1ARG 75 0.851 −4.330 −7.390 1.00 0.52 1SG 611 ATOM 611 NH2 ARG 75 2.315−3.952 −5.573 1.00 0.52 1SG 612 ATOM 612 C ARG 75 −4.069 −0.098 −8.9331.00 0.52 1SG 613 ATOM 613 O ARG 75 −4.180 −0.214 −10.152 1.00 0.52 1SG614 ATOM 614 N GLY 76 −5.129 0.109 −8.125 1.00 0.35 1SG 615 ATOM 615 CAGLY 76 −6.431 0.183 −8.711 1.00 0.35 1SG 616 ATOM 616 C GLY 76 −7.454−0.163 −7.676 1.00 0.35 1SG 617 ATOM 617 O GLY 76 −7.839 0.668 −6.8561.00 0.35 1SG 618 ATOM 618 N ASP 77 −7.920 −1.425 −7.711 1.00 0.46 1SG619 ATOM 619 CA ASP 77 −8.965 −1.920 −6.862 1.00 0.46 1SG 620 ATOM 620CB ASP 77 −9.389 −3.358 −7.214 1.00 0.46 1SG 621 ATOM 621 CG ASP 77−8.202 −4.296 −7.030 1.00 0.46 1SG 622 ATOM 622 OD1 ASP 77 −7.039 −3.826−7.149 1.00 0.46 1SG 623 ATOM 623 OD2 ASP 77 −8.447 −5.504 −6.771 1.000.46 1SG 624 ATOM 624 C ASP 77 −8.549 −1.905 −5.426 1.00 0.46 1SG 625ATOM 625 O ASP 77 −9.369 −1.656 −4.544 1.00 0.46 1SG 626 ATOM 626 N GLN78 −7.259 −2.151 −5.144 1.00 0.55 1SG 627 ATOM 627 CA GLN 78 −6.827−2.270 −3.782 1.00 0.55 1SG 628 ATOM 628 CB GLN 78 −5.312 −2.498 −3.6581.00 0.55 1SG 629 ATOM 629 CG GLN 78 −4.832 −2.633 −2.213 1.00 0.55 1SG630 ATOM 630 CD GLN 78 −3.327 −2.854 −2.239 1.00 0.55 1SG 631 ATOM 631OE1 GLN 78 −2.690 −2.771 −3.287 1.00 0.55 1SG 632 ATOM 632 NE2 GLN 78−2.738 −3.148 −1.049 1.00 0.55 1SG 633 ATOM 633 C GLN 78 −7.160 −1.013−3.046 1.00 0.55 1SG 634 ATOM 634 O GLN 78 −7.632 −1.064 −1.910 1.000.55 1SG 635 ATOM 635 N GLU 79 −6.937 0.154 −3.676 1.00 0.49 1SG 636ATOM 636 CA GLU 79 −7.184 1.394 −3.002 1.00 0.49 1SG 637 ATOM 637 CB GLU79 −6.025 2.394 −3.172 1.00 0.49 1SG 638 ATOM 638 CG GLU 79 −6.243 3.734−2.470 1.00 0.49 1SG 639 ATOM 639 CD GLU 79 −5.911 3.550 −0.997 1.000.49 1SG 640 ATOM 640 OE1 GLU 79 −5.467 2.431 −0.627 1.00 0.49 1SG 641ATOM 641 OE2 GLU 79 −6.094 4.527 −0.224 1.00 0.49 1SG 642 ATOM 642 C GLU79 −8.395 2.034 −3.603 1.00 0.49 1SG 643 ATOM 643 O GLU 79 −8.730 1.800−4.763 1.00 0.49 1SG 644 ATOM 644 N ALA 80 −9.108 2.841 −2.793 1.00 0.381SG 645 ATOM 645 CA ALA 80 −10.231 3.579 −3.289 1.00 0.38 1SG 646 ATOM646 CB ALA 80 −11.467 3.525 −2.372 1.00 0.38 1SG 647 ATOM 647 C ALA 80−9.764 4.994 −3.327 1.00 0.38 1SG 648 ATOM 648 O ALA 80 −9.334 5.535−2.310 1.00 0.38 1SG 649 ATOM 649 N VAL 81 −9.818 5.639 −4.507 1.00 0.411SG 650 ATOM 650 CA VAL 81 −9.281 6.963 −4.546 1.00 0.41 1SG 651 ATOM651 CB VAL 81 −8.235 7.155 −5.605 1.00 0.41 1SG 652 ATOM 652 CG1 VAL 81−8.885 6.951 −6.983 1.00 0.41 1SG 653 ATOM 653 CG2 VAL 81 −7.604 8.545−5.416 1.00 0.41 1SG 654 ATOM 654 C VAL 81 −10.365 7.951 −4.810 1.000.41 1SG 655 ATOM 655 O VAL 81 −11.174 7.794 −5.723 1.00 0.41 1SG 656ATOM 656 N LEU 82 −10.407 9.003 −3.971 1.00 0.47 1SG 657 ATOM 657 CA LEU82 −11.329 10.078 −4.164 1.00 0.47 1SG 658 ATOM 658 CB LEU 82 −12.40410.183 −3.069 1.00 0.47 1SG 659 ATOM 659 CG LEU 82 −13.319 8.945 −3.0081.00 0.47 1SG 660 ATOM 660 CD2 LEU 82 −14.580 9.214 −2.172 1.00 0.47 1SG661 ATOM 661 CD1 LEU 82 −12.544 7.700 −2.546 1.00 0.47 1SG 662 ATOM 662C LEU 82 −10.487 11.309 −4.116 1.00 0.47 1SG 663 ATOM 663 O LEU 82−9.598 11.426 −3.273 1.00 0.47 1SG 664 ATOM 664 N GLN 83 −10.724 12.263−5.032 1.00 0.44 1SG 665 ATOM 665 CA GLN 83 −9.872 13.413 −5.024 1.000.44 1SG 666 ATOM 666 CB GLN 83 −9.205 13.715 −6.376 1.00 0.44 1SG 667ATOM 667 CG GLN 83 −8.305 14.952 −6.325 1.00 0.44 1SG 668 ATOM 668 CDGLN 83 −7.806 15.251 −7.731 1.00 0.44 1SG 669 ATOM 669 OE1 GLN 83 −7.44914.350 −8.487 1.00 0.44 1SG 670 ATOM 670 NE2 GLN 83 −7.788 16.562 −8.0971.00 0.44 1SG 671 ATOM 671 C GLN 83 −10.676 14.616 −4.692 1.00 0.44 1SG672 ATOM 672 O GLN 83 −11.814 14.769 −5.133 1.00 0.44 1SG 673 ATOM 673 NALA 84 −10.088 15.505 −3.873 1.00 0.59 1SG 674 ATOM 674 CA ALA 84−10.736 16.742 −3.586 1.00 0.59 1SG 675 ATOM 675 CB ALA 84 −10.37217.325 −2.210 1.00 0.59 1SG 676 ATOM 676 C ALA 84 −10.217 17.682 −4.6191.00 0.59 1SG 677 ATOM 677 O ALA 84 −9.012 17.905 −4.713 1.00 0.59 1SG678 ATOM 678 N ILE 85 −11.112 18.245 −5.446 1.00 0.80 1SG 679 ATOM 679CA ILE 85 −10.616 19.127 −6.456 1.00 0.80 1SG 680 ATOM 680 CB ILE 85−11.663 19.625 −7.413 1.00 0.80 1SG 681 ATOM 681 CG2 ILE 85 −12.19518.415 −8.199 1.00 0.80 1SG 682 ATOM 682 CG1 ILE 85 −12.750 20.434−6.680 1.00 0.80 1SG 683 ATOM 683 CD1 ILE 85 −13.566 19.619 −5.676 1.000.80 1SG 684 ATOM 684 C ILE 85 −10.027 20.301 −5.752 1.00 0.80 1SG 685ATOM 685 O ILE 85 −10.687 20.945 −4.942 1.00 0.80 1SG 686 ATOM 686 N LEU86 −8.748 20.599 −6.036 1.00 0.68 1SG 687 ATOM 687 CA LEU 86 −8.10921.705 −5.390 1.00 0.68 1SG 688 ATOM 688 CB LEU 86 −6.651 21.905 −5.8471.00 0.68 1SG 689 ATOM 689 CG LEU 86 −5.675 20.815 −5.366 1.00 0.68 1SG690 ATOM 690 CD2 LEU 86 −5.713 20.672 −3.836 1.00 0.68 1SG 691 ATOM 691CD1 LEU 86 −4.251 21.088 −5.873 1.00 0.68 1SG 692 ATOM 692 C LEU 86−8.868 22.921 −5.782 1.00 0.68 1SG 693 ATOM 693 O LEU 86 −9.162 23.775−4.945 1.00 0.68 1SG 694 ATOM 694 N ASN 87 −9.204 23.007 −7.082 1.000.57 1SG 695 ATOM 695 CA ASN 87 −9.905 24.121 −7.643 1.00 0.57 1SG 696ATOM 696 CB ASN 87 −10.994 24.735 −6.734 1.00 0.57 1SG 697 ATOM 697 CGASN 87 −11.906 25.612 −7.581 1.00 0.57 1SG 698 ATOM 698 OD1 ASN 87−11.694 25.774 −8.782 1.00 0.57 1SG 699 ATOM 699 ND2 ASN 87 −12.94926.204 −6.938 1.00 0.57 1SG 700 ATOM 700 C ASN 87 −8.856 25.137 −7.9391.00 0.57 1SG 701 ATOM 701 O ASN 87 −7.715 24.789 −8.241 1.00 0.57 1SG702 ATOM 702 N ASN 88 −9.213 26.427 −7.860 1.00 0.71 1SG 703 ATOM 703 CAASN 88 −8.256 27.447 −8.152 1.00 0.71 1SG 704 ATOM 704 CB ASN 88 −8.91628.752 −8.625 1.00 0.71 1SG 705 ATOM 705 CG ASN 88 −9.851 29.206 −7.5101.00 0.71 1SG 706 ATOM 706 OD1 ASN 88 −10.756 28.475 −7.110 1.00 0.711SG 707 ATOM 707 ND2 ASN 88 −9.619 30.435 −6.976 1.00 0.71 1SG 708 ATOM708 C ASN 88 −7.488 27.767 −6.914 1.00 0.71 1SG 709 ATOM 709 O ASN 88−8.062 27.944 −5.841 1.00 0.71 1SG 710 ATOM 710 N LEU 89 −6.147 27.813−7.032 1.00 0.83 1SG 711 ATOM 711 CA LEU 89 −5.346 28.284 −5.945 1.000.83 1SG 712 ATOM 712 CB LEU 89 −3.965 27.612 −5.902 1.00 0.83 1SG 713ATOM 713 CG LEU 89 −3.074 28.087 −4.746 1.00 0.83 1SG 714 ATOM 714 CD2LEU 89 −1.619 27.622 −4.917 1.00 0.83 1SG 715 ATOM 715 CD1 LEU 89 −3.69527.698 −3.392 1.00 0.83 1SG 716 ATOM 716 C LEU 89 −5.118 29.708 −6.2981.00 0.83 1SG 717 ATOM 717 O LEU 89 −3.984 30.138 −6.505 1.00 0.83 1SG718 ATOM 718 N GLU 90 −6.214 30.485 −6.329 1.00 0.67 1SG 719 ATOM 719 CAGLU 90 −6.104 31.834 −6.791 1.00 0.67 1SG 720 ATOM 720 CB GLU 90 −7.47132.519 −6.996 1.00 0.67 1SG 721 ATOM 721 CG GLU 90 −7.414 33.813 −7.8171.00 0.67 1SG 722 ATOM 722 CD GLU 90 −7.648 33.461 −9.283 1.00 0.67 1SG723 ATOM 723 OE1 GLU 90 −8.484 32.555 −9.542 1.00 0.67 1SG 724 ATOM 724OE2 GLU 90 −7.009 34.097 −10.164 1.00 0.67 1SG 725 ATOM 725 C GLU 90−5.380 32.585 −5.743 1.00 0.67 1SG 726 ATOM 726 O GLU 90 −5.964 33.013−4.749 1.00 0.67 1SG 727 ATOM 727 N VAL 91 −4.059 32.751 −5.923 1.000.42 1SG 728 ATOM 728 CA VAL 91 −3.347 33.465 −4.917 1.00 0.42 1SG 729ATOM 729 CB VAL 91 −2.493 32.589 −4.077 1.00 0.42 1SG 730 ATOM 730 CG1VAL 91 −1.776 33.490 −3.062 1.00 0.42 1SG 731 ATOM 731 CG2 VAL 91 −3.37731.474 −3.494 1.00 0.42 1SG 732 ATOM 732 C VAL 91 −2.417 34.423 −5.5701.00 0.42 1SG 733 ATOM 733 O VAL 91 −1.235 34.127 −5.737 1.00 0.42 1SG734 ATOM 734 N LYS 92 −2.931 35.595 −5.959 1.00 0.62 1SG 735 ATOM 735 CALYS 92 −2.049 36.608 −6.436 1.00 0.62 1SG 736 ATOM 736 CB LYS 92 −2.61037.378 −7.640 1.00 0.62 1SG 737 ATOM 737 CG LYS 92 −2.792 36.521 −8.8941.00 0.62 1SG 738 ATOM 738 CD LYS 92 −3.660 37.184 −9.967 1.00 0.62 1SG739 ATOM 739 CE LYS 92 −3.870 36.326 −11.218 1.00 0.62 1SG 740 ATOM 740NZ LYS 92 −4.721 37.054 −12.184 1.00 0.62 1SG 741 ATOM 741 C LYS 92−2.035 37.547 −5.289 1.00 0.62 1SG 742 ATOM 742 O LYS 92 −2.392 38.715−5.415 1.00 0.62 1SG 743 ATOM 743 N LYS 93 −1.604 37.052 −4.118 1.000.96 1SG 744 ATOM 744 CA LYS 93 −1.757 37.880 −2.966 1.00 0.96 1SG 745ATOM 745 CB LYS 93 −3.021 37.505 −2.185 1.00 0.96 1SG 746 ATOM 746 CGLYS 93 −3.449 38.507 −1.117 1.00 0.96 1SG 747 ATOM 747 CD LYS 93 −4.84838.210 −0.569 1.00 0.96 1SG 748 ATOM 748 CE LYS 93 −5.922 38.085 −1.6541.00 0.96 1SG 749 ATOM 749 NZ LYS 93 −5.831 36.765 −2.321 1.00 0.96 1SG750 ATOM 750 C LYS 93 −0.612 37.654 −2.043 1.00 0.96 1SG 751 ATOM 751 OLYS 93 0.517 38.065 −2.306 1.00 0.96 1SG 752 ATOM 752 N LYS 94 −0.90536.975 −0.917 1.00 1.04 1SG 753 ATOM 753 CA LYS 94 0.097 36.799 0.0831.00 1.04 1SG 754 ATOM 754 CB LYS 94 −0.488 36.592 1.490 1.00 1.04 1SG755 ATOM 755 CG LYS 94 0.444 37.157 2.561 1.00 1.04 1SG 756 ATOM 756 CDLYS 94 −0.273 37.601 3.839 1.00 1.04 1SG 757 ATOM 757 CE LYS 94 0.52638.624 4.653 1.00 1.04 1SG 758 ATOM 758 NZ LYS 94 −0.273 39.099 5.8041.00 1.04 1SG 759 ATOM 759 C LYS 94 0.988 35.682 −0.333 1.00 1.04 1SG760 ATOM 760 O LYS 94 0.653 34.505 −0.209 1.00 1.04 1SG 761 ATOM 761 NARG 95 2.150 36.084 −0.885 1.00 0.92 1SG 762 ATOM 762 CA ARG 95 3.15335.205 −1.403 1.00 0.92 1SG 763 ATOM 763 CB ARG 95 4.324 35.980 −2.0491.00 0.92 1SG 764 ATOM 764 CG ARG 95 5.143 36.806 −1.058 1.00 0.92 1SG765 ATOM 765 CD ARG 95 5.520 38.208 −1.545 1.00 0.92 1SG 766 ATOM 766 NEARG 95 4.339 39.086 −1.299 1.00 0.92 1SG 767 ATOM 767 CZ ARG 95 4.38740.397 −1.671 1.00 0.92 1SG 768 ATOM 768 NH1 ARG 95 5.523 40.905 −2.2271.00 0.92 1SG 769 ATOM 769 NH2 ARG 95 3.301 41.205 −1.501 1.00 0.92 1SG770 ATOM 770 C ARG 95 3.755 34.415 −0.281 1.00 0.92 1SG 771 ATOM 771 OARG 95 3.960 33.207 −0.406 1.00 0.92 1SG 772 ATOM 772 N GLU 96 4.01935.086 0.859 1.00 0.64 1SG 773 ATOM 773 CA GLU 96 4.810 34.517 1.9101.00 0.64 1SG 774 ATOM 774 CB GLU 96 5.066 35.489 3.073 1.00 0.64 1SG775 ATOM 775 CG GLU 96 6.077 36.587 2.760 1.00 0.64 1SG 776 ATOM 776 CDGLU 96 6.540 37.123 4.101 1.00 0.64 1SG 777 ATOM 777 OE1 GLU 96 6.02236.663 5.154 1.00 0.64 1SG 778 ATOM 778 OE2 GLU 96 7.437 38.003 4.0911.00 0.64 1SG 779 ATOM 779 C GLU 96 4.228 33.270 2.480 1.00 0.64 1SG 780ATOM 780 O GLU 96 4.934 32.264 2.571 1.00 0.64 1SG 781 ATOM 781 N PRO 972.982 33.246 2.838 1.00 0.57 1SG 782 ATOM 782 CA PRO 97 2.517 32.0303.421 1.00 0.57 1SG 783 ATOM 783 CD PRO 97 2.272 34.402 3.362 1.00 0.571SG 784 ATOM 784 CB PRO 97 1.187 32.366 4.098 1.00 0.57 1SG 785 ATOM 785CG PRO 97 0.894 33.827 3.708 1.00 0.57 1SG 786 ATOM 786 C PRO 97 2.49331.050 2.316 1.00 0.57 1SG 787 ATOM 787 O PRO 97 2.509 31.491 1.170 1.000.57 1SG 788 ATOM 788 N PHE 98 2.541 29.740 2.620 1.00 0.69 1SG 789 ATOM789 CA PHE 98 2.509 28.798 1.547 1.00 0.69 1SG 790 ATOM 790 CB PHE 982.931 27.382 1.938 1.00 0.69 1SG 791 ATOM 791 CG PHE 98 4.408 27.3301.805 1.00 0.69 1SG 792 ATOM 792 CD1 PHE 98 4.962 27.311 0.544 1.00 0.691SG 793 ATOM 793 CD2 PHE 98 5.223 27.280 2.911 1.00 0.69 1SG 794 ATOM794 CE1 PHE 98 6.323 27.251 0.379 1.00 0.69 1SG 795 ATOM 795 CE2 PHE 986.587 27.220 2.757 1.00 0.69 1SG 796 ATOM 796 CZ PHE 98 7.127 27.2051.493 1.00 0.69 1SG 797 ATOM 797 C PHE 98 1.129 28.741 1.002 1.00 0.691SG 798 ATOM 798 O PHE 98 0.394 27.768 1.167 1.00 0.69 1SG 799 ATOM 799N THR 99 0.775 29.800 0.260 1.00 0.72 1SG 800 ATOM 800 CA THR 99 −0.50229.941 −0.338 1.00 0.72 1SG 801 ATOM 801 CB THR 99 −0.669 31.276 −0.9791.00 0.72 1SG 802 ATOM 802 OG1 THR 99 −2.049 31.553 −1.092 1.00 0.72 1SG803 ATOM 803 CG2 THR 99 0.004 31.263 −2.360 1.00 0.72 1SG 804 ATOM 804 CTHR 99 −0.512 28.892 −1.382 1.00 0.72 1SG 805 ATOM 805 O THR 99 −1.55628.430 −1.831 1.00 0.72 1SG 806 ATOM 806 N ASP 100 0.703 28.456 −1.7561.00 0.88 1SG 807 ATOM 807 CA ASP 100 0.874 27.432 −2.733 1.00 0.88 1SG808 ATOM 808 CB ASP 100 2.362 27.029 −2.849 1.00 0.88 1SG 809 ATOM 809CG ASP 100 2.605 26.084 −4.010 1.00 0.88 1SG 810 ATOM 810 OD1 ASP 1001.849 25.083 −4.145 1.00 0.88 1SG 811 ATOM 811 OD2 ASP 100 3.575 26.351−4.766 1.00 0.88 1SG 812 ATOM 812 C ASP 100 0.095 26.264 −2.222 1.000.88 1SG 813 ATOM 813 O ASP 100 −0.684 25.661 −2.958 1.00 0.88 1SG 814ATOM 814 N THR 101 0.258 25.923 −0.932 1.00 1.17 1SG 815 ATOM 815 CA THR101 −0.549 24.856 −0.410 1.00 1.17 1SG 816 ATOM 816 CB THR 101 −0.09223.480 −0.842 1.00 1.17 1SG 817 ATOM 817 OG1 THR 101 −1.056 22.487−0.520 1.00 1.17 1SG 818 ATOM 818 CG2 THR 101 1.258 23.181 −0.174 1.001.17 1SG 819 ATOM 819 C THR 101 −0.498 24.964 1.082 1.00 1.17 1SG 820ATOM 820 O THR 101 0.543 25.297 1.638 1.00 1.17 1SG 821 ATOM 821 N HIS102 −1.655 24.726 1.744 1.00 1.24 1SG 822 ATOM 822 CA HIS 102 −1.87924.769 3.172 1.00 1.24 1SG 823 ATOM 823 ND1 HIS 102 1.382 25.854 5.0681.00 1.24 1SG 824 ATOM 824 CG HIS 102 0.230 25.904 4.313 1.00 1.24 1SG825 ATOM 825 CB HIS 102 −0.610 24.672 4.055 1.00 1.24 1SG 826 ATOM 826NE2 HIS 102 1.186 27.952 4.368 1.00 1.24 1SG 827 ATOM 827 CD2 HIS 1020.122 27.199 3.893 1.00 1.24 1SG 828 ATOM 828 CE1 HIS 102 1.914 27.1015.066 1.00 1.24 1SG 829 ATOM 829 C HIS 102 −2.580 26.044 3.465 1.00 1.241SG 830 ATOM 830 O HIS 102 −2.815 26.421 4.614 1.00 1.24 1SG 831 ATOM831 N TYR 103 −2.989 26.707 2.378 1.00 0.90 1SG 832 ATOM 832 CA TYR 103−3.585 27.996 2.499 1.00 0.90 1SG 833 ATOM 833 CB TYR 103 −3.095 28.9441.391 1.00 0.90 1SG 834 ATOM 834 CG TYR 103 −3.657 30.271 1.723 1.000.90 1SG 835 ATOM 835 CD1 TYR 103 −3.201 30.910 2.852 1.00 0.90 1SG 836ATOM 836 CD2 TYR 103 −4.608 30.865 0.924 1.00 0.90 1SG 837 ATOM 837 CE1TYR 103 −3.684 32.152 3.187 1.00 0.90 1SG 838 ATOM 838 CE2 TYR 103−5.092 32.108 1.255 1.00 0.90 1SG 839 ATOM 839 CZ TYR 103 −4.631 32.7532.385 1.00 0.90 1SG 840 ATOM 840 OH TYR 103 −5.129 34.033 2.723 1.000.90 1SG 841 ATOM 841 C TYR 103 −5.059 27.848 2.363 1.00 0.90 1SG 842ATOM 842 O TYR 103 −5.777 27.650 3.332 1.00 0.90 1SG 843 ATOM 843 N LEU104 −5.526 28.022 1.114 1.00 0.52 1SG 844 ATOM 844 CA LEU 104 −6.92227.891 0.844 1.00 0.52 1SG 845 ATOM 845 CB LEU 104 −7.328 28.425 −0.5571.00 0.52 1SG 846 ATOM 846 CG LEU 104 −7.220 29.956 −0.742 1.00 0.52 1SG847 ATOM 847 CD2 LEU 104 −7.853 30.705 0.437 1.00 0.52 1SG 848 ATOM 848CD1 LEU 104 −7.820 30.413 −2.079 1.00 0.52 1SG 849 ATOM 849 C LEU 104−7.289 26.428 0.880 1.00 0.52 1SG 850 ATOM 850 O LEU 104 −8.252 26.0071.515 1.00 0.52 1SG 851 ATOM 851 N SER 105 −6.502 25.607 0.172 1.00 0.431SG 852 ATOM 852 CA SER 105 −6.922 24.253 −0.012 1.00 0.43 1SG 853 ATOM853 CB SER 105 −6.076 23.492 −1.025 1.00 0.43 1SG 854 ATOM 854 OG SER105 −6.622 22.190 −1.178 1.00 0.43 1SG 855 ATOM 855 C SER 105 −6.91123.430 1.241 1.00 0.43 1SG 856 ATOM 856 O SER 105 −7.943 22.903 1.6421.00 0.43 1SG 857 ATOM 857 N LEU 106 −5.757 23.271 1.919 1.00 0.45 1SG858 ATOM 858 CA LEU 106 −5.748 22.384 3.059 1.00 0.45 1SG 859 ATOM 859CB LEU 106 −4.344 22.128 3.623 1.00 0.45 1SG 860 ATOM 860 CG LEU 106−3.406 21.430 2.618 1.00 0.45 1SG 861 ATOM 861 CD2 LEU 106 −4.031 20.1302.081 1.00 0.45 1SG 862 ATOM 862 CD1 LEU 106 −2.015 21.210 3.240 1.000.45 1SG 863 ATOM 863 C LEU 106 −6.580 22.946 4.150 1.00 0.45 1SG 864ATOM 864 O LEU 106 −7.448 22.275 4.703 1.00 0.45 1SG 865 ATOM 865 N THR107 −6.355 24.231 4.433 1.00 0.69 1SG 866 ATOM 866 CA THR 107 −7.01724.877 5.505 1.00 0.69 1SG 867 ATOM 867 CB THR 107 −6.169 25.944 6.1261.00 0.69 1SG 868 ATOM 868 OG1 THR 107 −4.970 25.397 6.652 1.00 0.69 1SG869 ATOM 869 CG2 THR 107 −6.978 26.586 7.249 1.00 0.69 1SG 870 ATOM 870C THR 107 −8.237 25.530 4.968 1.00 0.69 1SG 871 ATOM 871 O THR 107−8.231 26.708 4.626 1.00 0.69 1SG 872 ATOM 872 N ARG 108 −9.333 24.7704.855 1.00 0.93 1SG 873 ATOM 873 CA ARG 108 −10.548 25.409 4.459 1.000.93 1SG 874 ATOM 874 CB ARG 108 −10.509 26.101 3.085 1.00 0.93 1SG 875ATOM 875 CG ARG 108 −11.896 26.566 2.640 1.00 0.93 1SG 876 ATOM 876 CDARG 108 −11.906 27.535 1.457 1.00 0.93 1SG 877 ATOM 877 NE ARG 108−13.278 27.479 0.876 1.00 0.93 1SG 878 ATOM 878 CZ ARG 108 −14.32728.145 1.446 1.00 0.93 1SG 879 ATOM 879 NH1 ARG 108 −14.146 28.924 2.5551.00 0.93 1SG 880 ATOM 880 NH2 ARG 108 −15.578 27.977 0.930 1.00 0.931SG 881 ATOM 881 C ARG 108 −11.656 24.416 4.480 1.00 0.93 1SG 882 ATOM882 O ARG 108 −11.563 23.341 3.889 1.00 0.93 1SG 883 ATOM 883 N ASP 109−12.737 24.764 5.204 1.00 0.83 1SG 884 ATOM 884 CA ASP 109 −13.86323.888 5.240 1.00 0.83 1SG 885 ATOM 885 CB ASP 109 −14.941 24.320 6.2441.00 0.83 1SG 886 ATOM 886 CG ASP 109 −14.393 24.042 7.636 1.00 0.83 1SG887 ATOM 887 OD1 ASP 109 −13.817 22.938 7.829 1.00 0.83 1SG 888 ATOM 888OD2 ASP 109 −14.529 24.930 8.520 1.00 0.83 1SG 889 ATOM 889 C ASP 109−14.440 23.952 3.874 1.00 0.83 1SG 890 ATOM 890 O ASP 109 −15.166 24.8823.527 1.00 0.83 1SG 891 ATOM 891 N CYS 110 −14.117 22.946 3.050 1.000.71 1SG 892 ATOM 892 CA CYS 110 −14.578 23.002 1.705 1.00 0.71 1SG 893ATOM 893 CB CYS 110 −14.161 24.305 0.998 1.00 0.71 1SG 894 ATOM 894 SGCYS 110 −15.106 24.620 −0.520 1.00 0.71 1SG 895 ATOM 895 C CYS 110−13.921 21.855 1.019 1.00 0.71 1SG 896 ATOM 896 O CYS 110 −14.280 20.6991.237 1.00 0.71 1SG 897 ATOM 897 N GLU 111 −12.925 22.155 0.169 1.000.73 1SG 898 ATOM 898 CA GLU 111 −12.284 21.109 −0.561 1.00 0.73 1SG 899ATOM 899 CB GLU 111 −11.138 21.649 −1.435 1.00 0.73 1SG 900 ATOM 900 CGGLU 111 −11.603 22.301 −2.741 1.00 0.73 1SG 901 ATOM 901 CD GLU 111−12.601 23.410 −2.449 1.00 0.73 1SG 902 ATOM 902 OE1 GLU 111 −12.17024.538 −2.087 1.00 0.73 1SG 903 ATOM 903 OE2 GLU 111 −13.822 23.130−2.593 1.00 0.73 1SG 904 ATOM 904 C GLU 111 −11.721 20.081 0.375 1.000.73 1SG 905 ATOM 905 O GLU 111 −12.255 18.976 0.468 1.00 0.73 1SG 906ATOM 906 N HIS 112 −10.635 20.402 1.113 1.00 0.76 1SG 907 ATOM 907 CAHIS 112 −10.090 19.349 1.921 1.00 0.76 1SG 908 ATOM 908 ND1 HIS 112−7.748 16.972 1.839 1.00 0.76 1SG 909 ATOM 909 CG HIS 112 −8.071 18.1961.299 1.00 0.76 1SG 910 ATOM 910 CB HIS 112 −8.572 19.343 2.110 1.000.76 1SG 911 ATOM 911 NE2 HIS 112 −7.605 16.753 −0.366 1.00 0.76 1SG 912ATOM 912 CD2 HIS 112 −7.970 18.048 −0.048 1.00 0.76 1SG 913 ATOM 913 CE1HIS 112 −7.479 16.146 0.798 1.00 0.76 1SG 914 ATOM 914 C HIS 112 −10.79219.019 3.193 1.00 0.76 1SG 915 ATOM 915 O HIS 112 −10.980 17.837 3.4741.00 0.76 1SG 916 ATOM 916 N PHE 113 −11.217 19.996 4.010 1.00 0.98 1SG917 ATOM 917 CA PHE 113 −11.829 19.508 5.214 1.00 0.98 1SG 918 ATOM 918CB PHE 113 −12.048 20.532 6.345 1.00 0.98 1SG 919 ATOM 919 CG PHE 113−10.844 20.470 7.227 1.00 0.98 1SG 920 ATOM 920 CD1 PHE 113 −9.65121.061 6.881 1.00 0.98 1SG 921 ATOM 921 CD2 PHE 113 −10.935 19.791 8.4211.00 0.98 1SG 922 ATOM 922 CE1 PHE 113 −8.570 20.978 7.728 1.00 0.98 1SG923 ATOM 923 CE2 PHE 113 −9.857 19.699 9.265 1.00 0.98 1SG 924 ATOM 924CZ PHE 113 −8.673 20.297 8.916 1.00 0.98 1SG 925 ATOM 925 C PHE 113−13.101 18.791 4.910 1.00 0.98 1SG 926 ATOM 926 O PHE 113 −13.677 18.9253.832 1.00 0.98 1SG 927 ATOM 927 N LYS 114 −13.530 18.006 5.920 1.001.10 1SG 928 ATOM 928 CA LYS 114 −14.622 17.069 5.963 1.00 1.10 1SG 929ATOM 929 CB LYS 114 −15.572 17.241 7.173 1.00 1.10 1SG 930 ATOM 930 CGLYS 114 −16.514 18.443 7.117 1.00 1.10 1SG 931 ATOM 931 CD LYS 114−15.830 19.796 6.961 1.00 1.10 1SG 932 ATOM 932 CE LYS 114 −16.84420.912 6.704 1.00 1.10 1SG 933 ATOM 933 NZ LYS 114 −17.847 20.447 5.7181.00 1.10 1SG 934 ATOM 934 C LYS 114 −15.414 16.997 4.689 1.00 1.10 1SG935 ATOM 935 O LYS 114 −16.601 17.308 4.639 1.00 1.10 1SG 936 ATOM 936 NALA 115 −14.761 16.580 3.596 1.00 0.77 1SG 937 ATOM 937 CA ALA 115−15.474 16.389 2.371 1.00 0.77 1SG 938 ATOM 938 CB ALA 115 −14.53616.121 1.186 1.00 0.77 1SG 939 ATOM 939 C ALA 115 −16.345 15.178 2.5221.00 0.77 1SG 940 ATOM 940 O ALA 115 −17.468 15.120 2.025 1.00 0.77 1SG941 ATOM 941 N GLU 116 −15.829 14.189 3.269 1.00 0.67 1SG 942 ATOM 942CA GLU 116 −16.407 12.883 3.418 1.00 0.67 1SG 943 ATOM 943 CB GLU 116−15.510 11.923 4.211 1.00 0.67 1SG 944 ATOM 944 CG GLU 116 −14.31311.413 3.405 1.00 0.67 1SG 945 ATOM 945 CD GLU 116 −14.786 10.251 2.5361.00 0.67 1SG 946 ATOM 946 OE1 GLU 116 −15.586 10.494 1.595 1.00 0.671SG 947 ATOM 947 OE2 GLU 116 −14.350 9.101 2.810 1.00 0.67 1SG 948 ATOM948 C GLU 116 −17.750 12.914 4.076 1.00 0.67 1SG 949 ATOM 949 O GLU 116−18.543 11.997 3.862 1.00 0.67 1SG 950 ATOM 950 N ARG 117 −18.027 13.9334.916 1.00 1.01 1SG 951 ATOM 951 CA ARG 117 −19.265 13.981 5.649 1.001.01 1SG 952 ATOM 952 CB ARG 117 −20.539 13.546 4.892 1.00 1.01 1SG 953ATOM 953 CG ARG 117 −21.401 14.649 4.278 1.00 1.01 1SG 954 ATOM 954 CDARG 117 −22.684 14.070 3.676 1.00 1.01 1SG 955 ATOM 955 NE ARG 117−23.733 15.129 3.634 1.00 1.01 1SG 956 ATOM 956 CZ ARG 117 −25.04414.753 3.715 1.00 1.01 1SG 957 ATOM 957 NH1 ARG 117 −25.365 13.426 3.6911.00 1.01 1SG 958 ATOM 958 NH2 ARG 117 −26.026 15.691 3.855 1.00 1.011SG 959 ATOM 959 C ARG 117 −19.120 13.017 6.763 1.00 1.01 1SG 960 ATOM960 O ARG 117 −18.406 13.270 7.732 1.00 1.01 1SG 961 ATOM 961 N LYS 118−19.799 11.862 6.648 1.00 1.37 1SG 962 ATOM 962 CA LYS 118 −19.63710.925 7.706 1.00 1.37 1SG 963 ATOM 963 CB LYS 118 −20.817 10.830 8.6941.00 1.37 1SG 964 ATOM 964 CG LYS 118 −22.199 11.097 8.104 1.00 1.37 1SG965 ATOM 965 CD LYS 118 −22.740 10.030 7.155 1.00 1.37 1SG 966 ATOM 966CE LYS 118 −24.145 10.369 6.645 1.00 1.37 1SG 967 ATOM 967 NZ LYS 118−24.708 9.264 5.837 1.00 1.37 1SG 968 ATOM 968 C LYS 118 −19.240 9.5847.198 1.00 1.37 1SG 969 ATOM 969 O LYS 118 −18.737 9.439 6.085 1.00 1.371SG 970 ATOM 970 N PHE 119 −19.491 8.591 8.064 1.00 1.43 1SG 971 ATOM971 CA PHE 119 −18.981 7.254 8.119 1.00 1.43 1SG 972 ATOM 972 CB PHE 119−18.016 6.844 6.989 1.00 1.43 1SG 973 ATOM 973 CG PHE 119 −18.783 6.3105.819 1.00 1.43 1SG 974 ATOM 974 CD1 PHE 119 −19.170 4.994 5.800 1.00 143 1SG 975 ATOM 975 CD2 PHE 119 −19.100 7.088 4.728 1.00 1.43 1SG 976ATOM 976 CE1 PHE 119 −19.864 4.482 4.731 1.00 1.43 1SG 977 ATOM 977 CE2PHE 119 −19.793 6.597 3.649 1.00 1 43 1SG 978 ATOM 978 CZ PHE 119−20.179 5.284 3.659 1.00 1.43 1SG 979 ATOM 979 C PHE 119 −18.210 7.4839.369 1.00 1.43 1SG 980 ATOM 980 O PHE 119 −17.057 7.075 9.523 1.00 1.431SG 981 ATOM 981 N ILE 120 −18.970 8.138 10.287 1.00 1.15 1SG 982 ATOM982 CA ILE 120 −18.786 8.846 11.534 1.00 1.15 1SG 983 ATOM 983 CB ILE120 −20.015 8.672 12.411 1.00 1.15 1SG 984 ATOM 984 CG2 ILE 120 −19.9327.258 13.002 1.00 1.15 1SG 985 ATOM 985 CG1 ILE 120 −20.154 9.746 13.5111.00 1.15 1SG 986 ATOM 986 CD1 ILE 120 −19.123 9.640 14.634 1.00 1.151SG 987 ATOM 987 C ILE 120 −17.566 8.404 12.273 1.00 1.15 1SG 988 ATOM988 O ILE 120 −16.963 9.198 12.993 1.00 1 15 1SG 989 ATOM 989 N GLN 121−17.149 7.147 12.125 1.00 0.84 1SG 990 ATOM 990 CA GLN 121 −15.999 6.73712.862 1.00 0.84 1SG 991 ATOM 991 CB GLN 121 −16.146 5.266 13.292 1.000.84 1SG 992 ATOM 992 CG GLN 121 −15.228 4.778 14.418 1.00 0.84 1SG 993ATOM 993 CD GLN 121 −15.657 3.343 14.697 1.00 0.84 1SG 994 ATOM 994 OE1GLN 121 −14.869 2.438 14.963 1.00 0.84 1SG 995 ATOM 995 NE2 GLN 121−16.993 3.114 14.632 1.00 0.84 1SG 996 ATOM 996 C GLN 121 −14.801 6.88111.969 1.00 0.84 1SG 997 ATOM 997 O GLN 121 −14.146 5.893 11.649 1.000.84 1SG 998 ATOM 998 N PHE 122 −14.488 8.131 11.548 1.00 0.86 1SG 999ATOM 999 CA PHE 122 −13.361 8.381 10.686 1.00 0.86 1SG 1000 ATOM 1000 CBPHE 122 −13.457 9.642 9.804 1.00 0.86 1SG 1001 ATOM 1001 CG PHE 122−14.217 9.376 8.563 1.00 0.86 1SG 1002 ATOM 1002 CD1 PHE 122 −13.5628.870 7.471 1.00 0.86 1SG 1003 ATOM 1003 CD2 PHE 122 −15.562 9.636 8.4801.00 0.86 1SG 1004 ATOM 1004 CE1 PHE 122 −14.253 8.621 6.311 1.00 0.861SG 1005 ATOM 1005 CE2 PHE 122 −16.260 9.389 7.319 1.00 0.86 1SG 1006ATOM 1006 CZ PHE 122 −15.601 8.879 6.226 1.00 0.86 1SG 1007 ATOM 1007 CPHE 122 −12.139 8.635 11.492 1.00 0.86 1SG 1008 ATOM 1008 O PHE 122−12.127 9.488 12.379 1.00 0.86 1SG 1009 ATOM 1009 N PRO 123 −11.1257.865 11.180 1.00 0.96 1SG 1010 ATOM 1010 CA PRO 123 −9.831 8.079 11.7721.00 0.96 1SG 1011 ATOM 1011 CD PRO 123 −11.389 6.447 10.983 1.00 0.961SG 1012 ATOM 1012 CB PRO 123 −9.221 6.694 11.992 1.00 0.96 1SG 1013ATOM 1013 CG PRO 123 −10.411 5.726 11.902 1.00 0.96 1SG 1014 ATOM 1014 CPRO 123 −9.065 8.818 10.719 1.00 0.96 1SG 1015 ATOM 1015 O PRO 123−9.661 9.106 9.683 1.00 0.96 1SG 1016 ATOM 1016 N LEU 124 −7.762 9.11510.935 1.00 0.77 1SG 1017 ATOM 1017 CA LEU 124 −7.014 9.779 9.902 1.000.77 1SG 1018 ATOM 1018 CB LEU 124 −7.067 11.313 10.035 1.00 0.77 1SG1019 ATOM 1019 CG LEU 124 −8.485 11.878 9.785 1.00 0.77 1SG 1020 ATOM1020 CD2 LEU 124 −9.030 11.432 8.414 1.00 0.77 1SG 1021 ATOM 1021 CD1LEU 124 −8.518 13.407 9.958 1.00 0.77 1SG 1022 ATOM 1022 C LEU 124−5.582 9.311 9.958 1.00 0.77 1SG 1023 ATOM 1023 O LEU 124 −4.985 9.22111.031 1.00 0.77 1SG 1024 ATOM 1024 N SER 125 −4.992 9.001 8.780 1.000.60 1SG 1025 ATOM 1025 CA SER 125 −3.648 8.492 8.736 1.00 0.60 1SG 1026ATOM 1026 CB SER 125 −3.558 7.065 8.168 1.00 0.60 1SG 1027 ATOM 1027 OGSER 125 −4.267 6.149 8.989 1.00 0.60 1SG 1028 ATOM 1028 C SER 125 −2.8419.349 7.817 1.00 0.60 1SG 1029 ATOM 1029 O SER 125 −3.365 9.951 6.8811.00 0.60 1SG 1030 ATOM 1030 N LYS 126 −1.522 9.425 8.077 1.00 0.60 1SG1031 ATOM 1031 CA LYS 126 −0.667 10.201 7.240 1.00 0.60 1SG 1032 ATOM1032 CB LYS 126 0.347 11.040 8.041 1.00 0.60 1SG 1033 ATOM 1033 CG LYS126 1.321 10.199 8.874 1.00 0.60 1SG 1034 ATOM 1034 CD LYS 126 2.35211.008 9.674 1.00 0.60 1SG 1035 ATOM 1035 CE LYS 126 3.329 11.820 8.8231.00 0.60 1SG 1036 ATOM 1036 NZ LYS 126 4.297 12.540 9.683 1.00 0.60 1SG1037 ATOM 1037 C LYS 126 0.068 9.246 6.350 1.00 0.60 1SG 1038 ATOM 1038O LYS 126 0.321 8.094 6.698 1.00 0.60 1SG 1039 ATOM 1039 N GLU 127 0.3929.742 5.149 1.00 0.50 1SG 1040 ATOM 1040 CA GLU 127 1.082 9.066 4.0931.00 0.50 1SG 1041 ATOM 1041 CB GLU 127 1.211 10.015 2.902 1.00 0.50 1SG1042 ATOM 1042 CG GLU 127 1.682 11.373 3.434 1.00 0.50 1SG 1043 ATOM1043 CD GLU 127 1.967 12.335 2.292 1.00 0.50 1SG 1044 ATOM 1044 OE1 GLU127 3.007 12.129 1.615 1.00 0.50 1SG 1045 ATOM 1045 OE2 GLU 127 1.17713.298 2.097 1.00 0.50 1SG 1046 ATOM 1046 C GLU 127 2.472 8.743 4.5451.00 0.50 1SG 1047 ATOM 1047 O GLU 127 3.021 7.689 4.227 1.00 0.50 1SG1048 ATOM 1048 N GLU 128 3.064 9.672 5.311 1.00 0.38 1SG 1049 ATOM 1049CA GLU 128 4.432 9.630 5.726 1.00 0.38 1SG 1050 ATOM 1050 CB GLU 1284.837 10.910 6.467 1.00 0.38 1SG 1051 ATOM 1051 CG GLU 128 4.795 12.1505.572 1.00 0.38 1SG 1052 ATOM 1052 CD GLU 128 5.001 13.390 6.433 1.000.38 1SG 1053 ATOM 1053 OE1 GLU 128 4.012 13.834 7.078 1.00 0.38 1SG1054 ATOM 1054 OE2 GLU 128 6.149 13.911 6.452 1.00 0.38 1SG 1055 ATOM1055 C GLU 128 4.729 8.476 6.629 1.00 0.38 1SG 1056 ATOM 1056 O GLU 1285.816 7.907 6.542 1.00 0.38 1SG 1057 ATOM 1057 N VAL 129 3.786 8.0847.509 1.00 0.46 1SG 1058 ATOM 1058 CA VAL 129 4.130 7.107 8.508 1.000.46 1SG 1059 ATOM 1059 CB VAL 129 3.615 7.481 9.858 1.00 0.46 1SG 1060ATOM 1060 CG1 VAL 129 4.258 8.825 10.236 1.00 0.46 1SG 1061 ATOM 1061CG2 VAL 129 2.078 7.510 9.809 1.00 0.46 1SG 1062 ATOM 1062 C VAL 1293.583 5.754 8.171 1.00 0.46 1SG 1063 ATOM 1063 O VAL 129 2.838 5.5957.205 1.00 0.46 1SG 1064 ATOM 1064 N GLU 130 3.990 4.726 8.959 1.00 0.691SG 1065 ATOM 1065 CA GLU 130 3.548 3.382 8.701 1.00 0.69 1SG 1066 ATOM1066 CB GLU 130 4.349 2.772 7.537 1.00 0.69 1SG 1067 ATOM 1067 CG GLU130 3.824 1.463 6.960 1.00 0.69 1SG 1068 ATOM 1068 CD GLU 130 4.7791.075 5.839 1.00 0.69 1SG 1069 ATOM 1069 OE1 GLU 130 6.012 1.245 6.0341.00 0.69 1SG 1070 ATOM 1070 OE2 GLU 130 4.295 0.587 4.783 1.00 0.69 1SG1071 ATOM 1071 C GLU 130 3.795 2.523 9.923 1.00 0.69 1SG 1072 ATOM 1072O GLU 130 4.593 2.892 10.785 1.00 0.69 1SG 1073 ATOM 1073 N PHE 1313.065 1.375 10.023 1.00 0.87 1SG 1074 ATOM 1074 CA PHE 131 3.257 0.30810.985 1.00 0.87 1SG 1075 ATOM 1075 CB PHE 131 4.607 0.332 11.739 1.000.87 1SG 1076 ATOM 1076 CG PHE 131 5.685 −0.049 10.779 1.00 0.87 1SG1077 ATOM 1077 CD1 PHE 131 6.244 0.877 9.926 1.00 0.87 1SG 1078 ATOM1078 CD2 PHE 131 6.141 −1.345 10.740 1.00 0.87 1SG 1079 ATOM 1079 CE1PHE 131 7.238 0.514 9.047 1.00 0.87 1SG 1080 ATOM 1080 CE2 PHE 131 7.134−1.713 9.864 1.00 0.87 1SG 1081 ATOM 1081 CZ PHE 131 7.684 −0.784 9.0141.00 0.87 1SG 1082 ATOM 1082 C PHE 131 2.069 0.008 11.889 1.00 0.87 1SG1083 ATOM 1083 O PHE 131 1.044 −0.443 11.381 1.00 0.87 1SG 1084 ATOM1084 N PRO 132 2.121 0.200 13.195 1.00 0.90 1SG 1085 ATOM 1085 CA PRO132 1.110 −0.348 14.074 1.00 0.90 1SG 1086 ATOM 1086 CD PRO 132 2.6961.409 13.776 1.00 0.90 1SG 1087 ATOM 1087 CB PRO 132 1.422 0.214 15.4561.00 0.90 1SG 1088 ATOM 1088 CG PRO 132 2.002 1.598 15.135 1.00 0.90 1SG1089 ATOM 1089 C PRO 132 −0.333 −0.139 13.738 1.00 0.90 1SG 1090 ATOM1090 O PRO 132 −0.898 0.875 14.148 1.00 0.90 1SG 1091 ATOM 1091 N ILE133 −0.956 −1.075 12.995 1.00 0.81 1SG 1092 ATOM 1092 CA ILE 133 −2.374−1.002 12.801 1.00 0.81 1SG 1093 ATOM 1093 CB ILE 133 −2.829 −1.67811.531 1.00 0.81 1SG 1094 ATOM 1094 CG2 ILE 133 −2.076 −1.000 10.3751.00 0.81 1SG 1095 ATOM 1095 CG1 ILE 133 −2.636 −3.206 11.554 1.00 0.811SG 1096 ATOM 1096 CD1 ILE 133 −3.777 −3.971 12.230 1.00 0.81 1SG 1097ATOM 1097 C ILE 133 −3.010 −1.686 13.973 1.00 0.81 1SG 1098 ATOM 1098 OILE 133 −4.002 −1.223 14.536 1.00 0.81 1SG 1099 ATOM 1099 N ALA 134−2.387 −2.810 14.381 1.00 0.62 1SG 1100 ATOM 1100 CA ALA 134 −2.862−3.715 15.386 1.00 0.62 1SG 1101 ATOM 1101 CB ALA 134 −2.002 −4.98615.488 1.00 0.62 1SG 1102 ATOM 1102 C ALA 134 −2.856 −3.075 16.724 1.000.62 1SG 1103 ATOM 1103 O ALA 134 −3.719 −3.376 17.547 1.00 0.62 1SG1104 ATOM 1104 N TYR 135 −1.870 −2.192 16.970 1.00 0.55 1SG 1105 ATOM1105 CA TYR 135 −1.690 −1.601 18.260 1.00 0.55 1SG 1106 ATOM 1106 CB TYR135 −0.610 −0.516 18.313 1.00 0.55 1SG 1107 ATOM 1107 CG TYR 135 −0.698−0.077 19.718 1.00 0.55 1SG 1108 ATOM 1108 CD1 TYR 135 −0.326 −0.91820.737 1.00 0.55 1SG 1109 ATOM 1109 CD2 TYR 135 −1.175 1.172 20.006 1.000.55 1SG 1110 ATOM 1110 CE1 TYR 135 −0.433 −0.496 22.035 1.00 0.55 1SG1111 ATOM 1111 CE2 TYR 135 −1.282 1.599 21.305 1.00 0.55 1SG 1112 ATOM1112 CZ TYR 135 −0.907 0.757 22.322 1.00 0.55 1SG 1113 ATOM 1113 OH TYR135 −1.007 1.166 23.665 1.00 0.55 1SG 1114 ATOM 1114 C TYR 135 −2.978−1.086 18.814 1.00 0.55 1SG 1115 ATOM 1115 O TYR 135 −3.794 −0.49218.109 1.00 0.55 1SG 1116 ATOM 1116 N SER 136 −3.179 −1.353 20.121 1.000.67 1SG 1117 ATOM 1117 CA SER 136 −4.391 −1.047 20.813 1.00 0.67 1SG1118 ATOM 1118 CB SER 136 −4.466 −1.694 22.206 1.00 0.67 1SG 1119 ATOM1119 OG SER 136 −3.479 −1.135 23.060 1.00 0.67 1SG 1120 ATOM 1120 C SER136 −4.536 0.426 21.002 1.00 0.67 1SG 1121 ATOM 1121 O SER 136 −5.1170.866 21.993 1.00 0.67 1SG 1122 ATOM 1122 N MET 137 −4.031 1.238 20.0551.00 0.68 1SG 1123 ATOM 1123 CA MET 137 −4.313 2.639 20.145 1.00 0.681SG 1124 ATOM 1124 CB MET 137 −3.523 3.548 19.185 1.00 0.68 1SG 1125ATOM 1125 CG MET 137 −2.109 3.927 19.616 1.00 0.68 1SG 1126 ATOM 1126 SDMET 137 −1.160 4.786 18.326 1.00 0.68 1SG 1127 ATOM 1127 CE MET 137−0.730 3.264 17.434 1.00 0.68 1SG 1128 ATOM 1128 C MET 137 −5.707 2.74119.666 1.00 0.68 1SG 1129 ATOM 1129 O MET 137 −6.355 1.728 19.421 1.000.68 1SG 1130 ATOM 1130 N VAL 138 −6.203 3.974 19.483 1.00 0.57 1SG 1131ATOM 1131 CA VAL 138 −7.533 4.083 18.983 1.00 0.57 1SG 1132 ATOM 1132 CBVAL 138 −8.075 5.483 18.917 1.00 0.57 1SG 1133 ATOM 1133 CG1 VAL 138−9.428 5.477 18.190 1.00 0.57 1SG 1134 ATOM 1134 CG2 VAL 138 −8.2295.976 20.361 1.00 0.57 1SG 1135 ATOM 1135 C VAL 138 −7.546 3.456 17.6441.00 0.57 1SG 1136 ATOM 1136 O VAL 138 −8.607 3.085 17.157 1.00 0.57 1SG1137 ATOM 1137 N ILE 139 −6.377 3.317 16.994 1.00 0.54 1SG 1138 ATOM1138 CA ILE 139 −6.462 2.724 15.705 1.00 0.54 1SG 1139 ATOM 1139 CB ILE139 −5.133 2.723 14.997 1.00 0.54 1SG 1140 ATOM 1140 CG2 ILE 139 −4.0892.017 15.878 1.00 0.54 1SG 1141 ATOM 1141 CG1 ILE 139 −5.274 2.17413.568 1.00 0.54 1SG 1142 ATOM 1142 CD1 ILE 139 −4.038 2.437 12.710 1.000.54 1SG 1143 ATOM 1143 C ILE 139 −7.024 1.331 15.808 1.00 0.54 1SG 1144ATOM 1144 O ILE 139 −8.158 1.107 15.391 1.00 0.54 1SG 1145 ATOM 1145 NHIS 140 −6.300 0.352 16.383 1.00 0.59 1SG 1146 ATOM 1146 CA HIS 140−6.922 −0.940 16.413 1.00 0.59 1SG 1147 ATOM 1147 ND1 HIS 140 −7.025−4.060 17.635 1.00 0.59 1SG 1148 ATOM 1148 CG HIS 140 −6.514 −3.44616.513 1.00 0.59 1SG 1149 ATOM 1149 CB HIS 140 −5.896 −2.079 16.510 1.000.59 1SG 1150 ATOM 1150 NE2 HIS 140 −7.307 −5.483 15.950 1.00 0.59 1SG1151 ATOM 1151 CD2 HIS 140 −6.694 −4.329 15.493 1.00 0.59 1SG 1152 ATOM1152 CE1 HIS 140 −7.486 −5.274 17.242 1.00 0.59 1SG 1153 ATOM 1153 C HIS140 −7.887 −1.126 17.547 1.00 0.59 1SG 1154 ATOM 1154 O HIS 140 −9.099−1.201 17.355 1.00 0.59 1SG 1155 ATOM 1155 N GLU 141 −7.340 −1.17518.781 1.00 0.69 1SG 1156 ATOM 1156 CA GLU 141 −8.110 −1.550 19.936 1.000.69 1SG 1157 ATOM 1157 CB GLU 141 −7.230 −2.028 21.105 1.00 0.69 1SG1158 ATOM 1158 CG GLU 141 −8.004 −2.855 22.133 1.00 0.69 1SG 1159 ATOM1159 CD GLU 141 −8.369 −4.183 21.476 1.00 0.69 1SG 1160 ATOM 1160 OE1GLU 141 −9.436 −4.236 20.807 1.00 0.69 1SG 1161 ATOM 1161 OE2 GLU 141−7.585 −5.158 21.627 1.00 0.69 1SG 1162 ATOM 1162 C GLU 141 −9.010−0.474 20.441 1.00 0.69 1SG 1163 ATOM 1163 O GLU 141 −10.193 −0.70220.693 1.00 0.69 1SG 1164 ATOM 1164 N LYS 142 −8.464 0.743 20.586 1.000.70 1SG 1165 ATOM 1165 CA LYS 142 −9.182 1.818 21.198 1.00 0.70 1SG1166 ATOM 1166 CB LYS 142 −8.289 3.011 21.586 1.00 0.70 1SG 1167 ATOM1167 CG LYS 142 −8.891 4.016 22.571 1.00 0.70 1SG 1168 ATOM 1168 CD LYS142 −7.859 5.010 23.114 1.00 0.70 1SG 1169 ATOM 1169 CE LYS 142 −8.3925.922 24.221 1.00 0.70 1SG 1170 ATOM 1170 NZ LYS 142 −9.408 6.848 23.6951.00 0.70 1SG 1171 ATOM 1171 C LYS 142 −10.329 2.243 20.336 1.00 0.701SG 1172 ATOM 1172 O LYS 142 −11.334 2.730 20.847 1.00 0.70 1SG 1173ATOM 1173 N ILE 143 −10.225 2.157 18.998 1.00 0.64 1SG 1174 ATOM 1174 CAILE 143 −11.420 2.523 18.293 1.00 0.64 1SG 1175 ATOM 1175 CB ILE 143−11.277 2.746 16.808 1.00 0.64 1SG 1176 ATOM 1176 CG2 ILE 143 −10.7781.462 16.123 1.00 0.64 1SG 1177 ATOM 1177 CG1 ILE 143 −12.590 3.29716.237 1.00 0.64 1SG 1178 ATOM 1178 CD1 ILE 143 −12.471 3.745 14.7801.00 0.64 1SG 1179 ATOM 1179 C ILE 143 −12.479 1.471 18.451 1.00 0.641SG 1180 ATOM 1180 O ILE 143 −13.604 1.796 18.817 1.00 0 64 1SG 1181ATOM 1181 N GLU 144 −12.139 0.180 18.221 1.00 0.53 1SG 1182 ATOM 1182 CAGLU 144 −13.142 −0.849 18.124 1.00 0.53 1SG 1183 ATOM 1183 CB GLU 144−12.543 −2.224 17.768 1.00 0.53 1SG 1184 ATOM 1184 CG GLU 144 −13.585−3.311 17.476 1.00 0.53 1SG 1185 ATOM 1185 CD GLU 144 −12.845 −4.61017.177 1.00 0.53 1SG 1186 ATOM 1186 OE1 GLU 144 −11.641 −4.692 17.5391.00 0.53 1SG 1187 ATOM 1187 OE2 GLU 144 −13.469 −5.537 16.594 1.00 0.531SG 1188 ATOM 1188 C GLU 144 −13.913 −1.038 19.391 1.00 0.53 1SG 1189ATOM 1189 O GLU 144 −15.057 −0.601 19.505 1.00 0.53 1SG 1190 ATOM 1190 NASN 145 −13.299 −1.697 20.390 1.00 0.50 1SG 1191 ATOM 1191 CA ASN 145−13.997 −1.988 21.609 1.00 0.50 1SG 1192 ATOM 1192 CB ASN 145 −13.327−3.111 22.419 1.00 0.50 1SG 1193 ATOM 1193 CG ASN 145 −13.538 −4.40121.638 1.00 0.50 1SG 1194 ATOM 1194 OD1 ASN 145 −14.531 −4.551 20.9271.00 0.50 1SG 1195 ATOM 1195 ND2 ASN 145 −12.584 −5.361 21.768 1.00 0.501SG 1196 ATOM 1196 C ASN 145 −14.015 −0.753 22.433 1.00 0.50 1SG 1197ATOM 1197 O ASN 145 −14.990 −0.442 23.115 1.00 0.50 1SG 1198 ATOM 1198 NPHE 146 −12.899 −0.018 22.361 1.00 0.71 1SG 1199 ATOM 1199 CA PHE 146−12.681 1.181 23.097 1.00 0.71 1SG 1200 ATOM 1200 CB PHE 146 −11.2061.535 23.306 1.00 0.71 1SG 1201 ATOM 1201 CG PHE 146 −10.701 0.45424.198 1.00 0.71 1SG 1202 ATOM 1202 CD1 PHE 146 −10.867 0.539 25.5621.00 0.71 1SG 1203 ATOM 1203 CD2 PHE 146 −10.076 −0.654 23.672 1.00 0.711SG 1204 ATOM 1204 CE1 PHE 146 −10.412 −0.460 26.390 1.00 0.71 1SG 1205ATOM 1205 CE2 PHE 146 −9.618 −1.656 24.494 1.00 0.71 1SG 1206 ATOM 1206CZ PHE 146 −9.785 −1.560 25.855 1.00 0.71 1SG 1207 ATOM 1207 C PHE 146−13.459 2.302 22.508 1.00 0.71 1SG 1208 ATOM 1208 O PHE 146 −13.3163.429 22.966 1.00 0.71 1SG 1209 ATOM 1209 N GLU 147 −14.196 2.056 21.4031.00 0.61 1SG 1210 ATOM 1210 CA GLU 147 −15.010 3.096 20.831 1.00 0.611SG 1211 ATOM 1211 CB GLU 147 −16.024 2.593 19.783 1.00 0.61 1SG 1212ATOM 1212 CG GLU 147 −17.045 1.594 20.335 1.00 0.61 1SG 1213 ATOM 1213CD GLU 147 −17.950 1.160 19.190 1.00 0.61 1SG 1214 ATOM 1214 OE1 GLU 147−17.440 1.052 18.043 1.00 0.61 1SG 1215 ATOM 1215 OE2 GLU 147 −19.1610.925 19.445 1.00 0.61 1SG 1216 ATOM 1216 C GLU 147 −15.841 3.639 21.9421.00 0.61 1SG 1217 ATOM 1217 O GLU 147 −16.037 4.847 22.052 1.00 0.611SG 1218 ATOM 1218 N ARG 148 −16.328 2.741 22.814 1.00 0.38 1SG 1219ATOM 1219 CA ARG 148 −17.138 3.158 23.913 1.00 0.38 1SG 1220 ATOM 1220CB ARG 148 −17.491 1.990 24.849 1.00 0.38 1SG 1221 ATOM 1221 CG ARG 148−18.208 0.831 24.149 1.00 0.38 1SG 1222 ATOM 1222 CD ARG 148 −18.484−0.357 25.074 1.00 0.38 1SG 1223 ATOM 1223 NE ARG 148 −18.893 −1.51824.232 1.00 0.38 1SG 1224 ATOM 1224 CZ ARG 148 −20.202 −1.697 23.8901.00 0.38 1SG 1225 ATOM 1225 NH1 ARG 148 −21.137 −0.775 24.261 1.00 0.381SG 1226 ATOM 1226 NH2 ARG 148 −20.577 −2.805 23.187 1.00 0.38 1SG 1227ATOM 1227 C ARG 148 −16.307 4.123 24.690 1.00 0.38 1SG 1228 ATOM 1228 OARG 148 −16.776 5.167 25.128 1.00 0.38 1SG 1229 ATOM 1229 N LEU 149−15.021 3.805 24.882 1.00 0.40 1SG 1230 ATOM 1230 CA LEU 149 −14.1744.693 25.618 1.00 0.40 1SG 1231 ATOM 1231 CB LEU 149 −12.777 4.08725.846 1.00 0.40 1SG 1232 ATOM 1232 CG LEU 149 −11.844 4.935 26.732 1.000.40 1SG 1233 ATOM 1233 CD2 LEU 149 −12.509 5.238 28.085 1.00 0.40 1SG1234 ATOM 1234 CD1 LEU 149 −11.351 6.205 26.020 1.00 0.40 1SG 1235 ATOM1235 C LEU 149 −14.051 5.990 24.867 1.00 0.40 1SG 1236 ATOM 1236 O LEU149 −14.210 7.062 25.449 1.00 0.40 1SG 1237 ATOM 1237 N LEU 150 −13.7745.926 23.547 1.00 0.35 1SG 1238 ATOM 1238 CA LEU 150 −13.589 7.11822.772 1.00 0.35 1SG 1239 ATOM 1239 CB LEU 150 −13.366 6.774 21.288 1.000.35 1SG 1240 ATOM 1240 CG LEU 150 −13.241 7.984 20.344 1.00 0.35 1SG1241 ATOM 1241 CD2 LEU 150 −13.479 7.573 18.881 1.00 0.35 1SG 1242 ATOM1242 CD1 LEU 150 −11.921 8.739 20.558 1.00 0.35 1SG 1243 ATOM 1243 C LEU150 −14.833 7.949 22.816 1.00 0.35 1SG 1244 ATOM 1244 O LEU 150 −14.8549.009 23.440 1.00 0.35 1SG 1245 ATOM 1245 N ARG 151 −15.907 7.478 22.1461.00 0.28 1SG 1246 ATOM 1246 CA ARG 151 −17.133 8.229 22.099 1.00 0.281SG 1247 ATOM 1247 CB ARG 151 −18.069 7.874 20.928 1.00 0.28 1SG 1248ATOM 1248 CG ARG 151 −17.709 8.505 19.584 1.00 0.28 1SG 1249 ATOM 1249CD ARG 151 −18.946 8.906 18.768 1.00 0.28 1SG 1250 ATOM 1250 NE ARG 151−19.716 7.683 18.419 1.00 0.28 1SG 1251 ATOM 1251 CZ ARG 151 −19.4657.043 17.242 1.00 0.28 1SG 1252 ATOM 1252 NH1 ARG 151 −18.464 7.49116.429 1.00 0.28 1SG 1253 ATOM 1253 NH2 ARG 151 −20.221 5.967 16.8741.00 0.28 1SG 1254 ATOM 1254 C ARG 151 −17.998 8.064 23.308 1.00 0.281SG 1255 ATOM 1255 O ARG 151 −18.441 9.044 23.905 1.00 0.28 1SG 1256ATOM 1256 N ALA 152 −18.235 6.801 23.707 1.00 0.33 1SG 1257 ATOM 1257 CAALA 152 −19.273 6.484 24.651 1.00 0.33 1SG 1258 ATOM 1258 CB ALA 152−19.486 4.970 24.851 1.00 0.33 1SG 1259 ATOM 1259 C ALA 152 −19.0897.099 25.998 1.00 0.33 1SG 1260 ATOM 1260 O ALA 152 −20.032 7.673 26.5391.00 0.33 1SG 1261 ATOM 1261 N VAL 153 −17.889 7.018 26.590 1.00 0.461SG 1262 ATOM 1262 CA VAL 153 −17.769 7.548 27.913 1.00 0.46 1SG 1263ATOM 1263 CB VAL 153 −16.411 7.356 28.522 1.00 0.46 1SG 1264 ATOM 1264CG1 VAL 153 −15.405 8.203 27.723 1.00 0.46 1SG 1265 ATOM 1265 CG2 VAL153 −16.481 7.722 30.017 1.00 0.46 1SG 1266 ATOM 1266 C VAL 153 −18.0209.012 27.823 1.00 0.46 1SG 1267 ATOM 1267 O VAL 153 −18.050 9.576 26.7301.00 0.46 1SG 1268 ATOM 1268 N TYR 154 −18.239 9.672 28.973 1.00 0.491SG 1269 ATOM 1269 CA TYR 154 −18.430 11.085 28.896 1.00 0.49 1SG 1270ATOM 1270 CB TYR 154 −19.088 11.704 30.149 1.00 0.49 1SG 1271 ATOM 1271CG TYR 154 −20.554 11.408 30.178 1.00 0.49 1SG 1272 ATOM 1272 CD1 TYR154 −21.415 12.146 29.397 1.00 0.49 1SG 1273 ATOM 1273 CD2 TYR 154−21.078 10.426 30.991 1.00 0.49 1SG 1274 ATOM 1274 CE1 TYR 154 −22.76811.901 29.411 1.00 0.49 1SG 1275 ATOM 1275 CE2 TYR 154 −22.434 10.17631.010 1.00 0.49 1SG 1276 ATOM 1276 CZ TYR 154 −23.283 10.914 30.2161.00 0.49 1SG 1277 ATOM 1277 OH TYR 154 −24.674 10.668 30.225 1.00 0.491SG 1278 ATOM 1278 C TYR 154 −17.075 11.695 28.762 1.00 0.49 1SG 1279ATOM 1279 O TYR 154 −16.733 12.617 29.501 1.00 0.49 1SG 1280 ATOM 1280 NALA 155 −16.249 11.205 27.815 1.00 0.37 1SG 1281 ATOM 1281 CA ALA 155−14.998 11.879 27.672 1.00 0.37 1SG 1282 ATOM 1282 CB ALA 155 −13.80610.919 27.659 1.00 0.37 1SG 1283 ATOM 1283 C ALA 155 −14.954 12.61226.367 1.00 0.37 1SG 1284 ATOM 1284 O ALA 155 −14.008 12.382 25.609 1.000.37 1SG 1285 ATOM 1285 N PRO 156 −15.881 13.482 26.015 1.00 0.36 1SG1286 ATOM 1286 CA PRO 156 −15.639 14.188 24.804 1.00 0.36 1SG 1287 ATOM1287 CD PRO 156 −17.313 13.375 26.265 1.00 0.36 1SG 1288 ATOM 1288 CBPRO 156 −16.979 14.701 24.279 1.00 0.36 1SG 1289 ATOM 1289 CG PRO 156−17.932 14.534 25.469 1.00 0.36 1SG 1290 ATOM 1290 C PRO 156 −14.63015.257 24.979 1.00 0.36 1SG 1291 ATOM 1291 O PRO 156 −13.841 15.44524.065 1.00 0.36 1SG 1292 ATOM 1292 N GLN 157 −14.614 15.954 26.133 1.000.47 1SG 1293 ATOM 1293 CA GLN 157 −13.701 17.056 26.258 1.00 0.47 1SG1294 ATOM 1294 CB GLN 157 −13.931 17.894 27.534 1.00 0.47 1SG 1295 ATOM1295 CG GLN 157 −15.219 18.714 27.512 1.00 0.47 1SG 1296 ATOM 1296 CDGLN 157 −14.903 20.015 26.805 1.00 0.47 1SG 1297 ATOM 1297 OE1 GLN 157−15.753 20.597 26.132 1.00 0.47 1SG 1298 ATOM 1298 NE2 GLN 157 −13.64320.496 26.985 1.00 0.47 1SG 1299 ATOM 1299 C GLN 157 −12.289 16.58026.325 1.00 0.47 1SG 1300 ATOM 1300 O GLN 157 −11.489 16.793 25.415 1.000.47 1SG 1301 ATOM 1301 N ASN 158 −11.967 15.912 27.442 1.00 0.54 1SG1302 ATOM 1302 CA ASN 158 −10.639 15.479 27.741 1.00 0.54 1SG 1303 ATOM1303 CB ASN 158 −10.476 15.053 29.215 1.00 0.54 1SG 1304 ATOM 1304 CGASN 158 −11.503 13.973 29.546 1.00 0.54 1SG 1305 ATOM 1305 OD1 ASN 158−12.461 13.736 28.813 1.00 0.54 1SG 1306 ATOM 1306 ND2 ASN 158 −11.31613.306 30.716 1.00 0.54 1SG 1307 ATOM 1307 C ASN 158 −10.182 14.39326.825 1.00 0.54 1SG 1308 ATOM 1308 O ASN 158 −9.062 14.464 26.325 1.000.54 1SG 1309 ATOM 1309 N ILE 159 −11.015 13.368 26.554 1.00 0.67 1SG1310 ATOM 1310 CA ILE 159 −10.500 12.330 25.709 1.00 0.67 1SG 1311 ATOM1311 CB ILE 159 −11.029 10.965 26.033 1.00 0.67 1SG 1312 ATOM 1312 CG2ILE 159 −10.689 10.048 24.849 1.00 0.67 1SG 1313 ATOM 1313 CG1 ILE 159−10.480 10.465 27.376 1.00 0.67 1SG 1314 ATOM 1314 CD1 ILE 159 −10.96011.252 28.586 1.00 0.67 1SG 1315 ATOM 1315 C ILE 159 −10.870 12.61924.294 1.00 0.67 1SG 1316 ATOM 1316 O ILE 159 −12.043 12.751 23.946 1.000.67 1SG 1317 ATOM 1317 N TYR 160 −9.840 12.732 23.439 1.00 0.97 1SG1318 ATOM 1318 CA TYR 160 −10.073 12.970 22.051 1.00 0.97 1SG 1319 ATOM1319 CB TYR 160 −9.777 14.398 21.548 1.00 0.97 1SG 1320 ATOM 1320 CG TYR160 −10.994 15.238 21.646 1.00 0.97 1SG 1321 ATOM 1321 CD1 TYR 160−12.038 14.998 20.779 1.00 0.97 1SG 1322 ATOM 1322 CD2 TYR 160 −11.08316.280 22.535 1.00 0.97 1SG 1323 ATOM 1323 CE1 TYR 160 −13.184 15.75620.819 1.00 0.97 1SG 1324 ATOM 1324 CE2 TYR 160 −12.224 17.047 22.5811.00 0.97 1SG 1325 ATOM 1325 CZ TYR 160 −13.278 16.785 21.729 1.00 0.971SG 1326 ATOM 1326 OH TYR 160 −14.449 17.573 21.781 1.00 0.97 1SG 1327ATOM 1327 C TYR 160 −9.191 12.105 21.223 1.00 0.97 1SG 1328 ATOM 1328 OTYR 160 −9.650 11.202 20.527 1.00 0.97 1SG 1329 ATOM 1329 N CYS 161−7.875 12.353 21.284 1.00 1.07 1SG 1330 ATOM 1330 CA CYS 161 −7.02711.744 20.306 1.00 1.07 1SG 1331 ATOM 1331 CB CYS 161 −5.782 12.56519.951 1.00 1.07 1SG 1332 ATOM 1332 SG CYS 161 −5.948 14.333 20.286 1.001.07 1SG 1333 ATOM 1333 C CYS 161 −6.345 10.579 20.918 1.00 1.07 1SG1334 ATOM 1334 O CYS 161 −6.564 10.208 22.070 1.00 1.07 1SG 1335 ATOM1335 N VAL 162 −5.513 9.972 20.052 1.00 0.82 1SG 1336 ATOM 1336 CA VAL162 −4.523 8.978 20.337 1.00 0.82 1SG 1337 ATOM 1337 CB VAL 162 −5.0247.571 20.276 1.00 0.82 1SG 1338 ATOM 1338 CG1 VAL 162 −3.830 6.60220.235 1.00 0.82 1SG 1339 ATOM 1339 CG2 VAL 162 −5.903 7.359 21.520 1.000.82 1SG 1340 ATOM 1340 C VAL 162 −3.485 9.209 19.282 1.00 0.82 1SG 1341ATOM 1341 O VAL 162 −3.834 9.356 18.113 1.00 0.82 1SG 1342 ATOM 1342 NHIS 163 −2.187 9.268 19.657 1.00 0.78 1SG 1343 ATOM 1343 CA HIS 163−1.188 9.642 18.687 1.00 0.78 1SG 1344 ATOM 1344 ND1 HIS 163 0.73312.570 17.477 1.00 0.78 1SG 1345 ATOM 1345 CG HIS 163 −0.407 11.80217.409 1.00 0.78 1SG 1346 ATOM 1346 CB HIS 163 −1.100 11.177 18.584 1.000.78 1SG 1347 ATOM 1347 NE2 HIS 163 0.073 12.618 15.359 1.00 0.78 1SG1348 ATOM 1348 CD2 HIS 163 −0.790 11.839 16.106 1.00 0.78 1SG 1349 ATOM1349 CE1 HIS 163 0.969 13.037 16.229 1.00 0.78 1SG 1350 ATOM 1350 C HIS163 0.152 9.072 19.095 1.00 0.78 1SG 1351 ATOM 1351 O HIS 163 0.2138.137 19.891 1.00 0.78 1SG 1352 ATOM 1352 N VAL 164 1.252 9.621 18.5141.00 0.86 1SG 1353 ATOM 1353 CA VAL 164 2.644 9.241 18.693 1.00 0.86 1SG1354 ATOM 1354 CB VAL 164 3.412 9.525 17.414 1.00 0.86 1SG 1355 ATOM1355 CG1 VAL 164 2.569 10.523 16.631 1.00 0.86 1SG 1356 ATOM 1356 CG2VAL 164 4.783 10.186 17.646 1.00 0.86 1SG 1357 ATOM 1357 C VAL 164 3.2749.931 19.891 1.00 0.86 1SG 1358 ATOM 1358 O VAL 164 2.682 10.839 20.4641.00 0.86 1SG 1359 ATOM 1359 N ASP 165 4.496 9.486 20.308 1.00 0.65 1SG1360 ATOM 1360 CA ASP 165 5.281 9.965 21.425 1.00 0.65 1SG 1361 ATOM1361 CB ASP 165 6.230 8.882 21.952 1.00 0.65 1SG 1362 ATOM 1362 CG ASP165 6.847 9.339 23.265 1.00 0.65 1SG 1363 ATOM 1363 OD1 ASP 165 7.66310.291 23.212 1.00 0.65 1SG 1364 ATOM 1364 OD2 ASP 165 6.535 8.74624.331 1.00 0.65 1SG 1365 ATOM 1365 C ASP 165 6.171 11.113 21.022 1.000.65 1SG 1366 ATOM 1366 O ASP 165 6.876 11.054 20.015 1.00 0.65 1SG 1367ATOM 1367 N GLU 166 6.167 12.192 21.838 1.00 0.65 1SG 1368 ATOM 1368 CAGLU 166 6.939 13.385 21.593 1.00 0.65 1SG 1369 ATOM 1369 CB GLU 1666.655 14.470 22.649 1.00 0.65 1SG 1370 ATOM 1370 CG GLU 166 5.281 15.13022.512 1.00 0.65 1SG 1371 ATOM 1371 CD GLU 166 5.509 16.483 21.854 1.000.65 1SG 1372 ATOM 1372 OE1 GLU 166 6.548 17.116 22.180 1.00 0.65 1SG1373 ATOM 1373 OE2 GLU 166 4.656 16.913 21.033 1.00 0.65 1SG 1374 ATOM1374 C GLU 166 8.410 13.107 21.650 1.00 0.65 1SG 1375 ATOM 1375 O GLU166 9.137 13.378 20.695 1.00 0.65 1SG 1376 ATOM 1376 N LYS 167 8.90612.544 22.766 1.00 0.87 1SG 1377 ATOM 1377 CA LYS 167 10.315 12.29722.804 1.00 0.87 1SG 1378 ATOM 1378 CB LYS 167 11.107 13.084 23.857 1.000.87 1SG 1379 ATOM 1379 CG LYS 167 11.577 14.438 23.321 1.00 0.87 1SG1380 ATOM 1380 CD LYS 167 12.484 14.302 22.090 1.00 0.87 1SG 1381 ATOM1331 CE LYS 167 13.071 15.621 21.578 1.00 0.87 1SG 1382 ATOM 1382 NZ LYS167 14.323 15.939 22.298 1.00 0.87 1SG 1383 ATOM 1383 C LYS 167 10.54510.855 23.013 1.00 0.87 1SG 1384 ATOM 1384 O LYS 167 10.785 10.38024.123 1.00 0.87 1SG 1385 ATOM 1385 N SER 168 10.540 10.114 21.898 1.000.78 1SG 1386 ATOM 1386 CA SER 168 10.787 8.715 21.979 1.00 0.78 1SG1387 ATOM 1387 CB SER 168 9.717 7.874 21.261 1.00 0.78 1SG 1388 ATOM1388 OG SER 168 9.618 8.267 19.900 1.00 0.78 1SG 1389 ATOM 1389 C SER168 12.102 8.426 21.329 1.00 0.78 1SG 1390 ATOM 1390 O SER 168 12.1357.847 20.245 1.00 0.78 1SG 1391 ATOM 1391 N PRO 169 13.211 8.794 21.9101.00 0.54 1SG 1392 ATOM 1392 CA PRO 169 14.448 8.382 21.334 1.00 0.541SG 1393 ATOM 1393 CD PRO 169 13.384 9.981 22.717 1.00 0.54 1SG 1394ATOM 1394 CB PRO 169 15.551 9.229 21.960 1.00 0.54 1SG 1395 ATOM 1395 CGPRO 169 14.857 9.919 23.133 1.00 0.54 1SG 1396 ATOM 1396 C PRO 16914.508 6.957 21.715 1.00 0.54 1SG 1397 ATOM 1397 O PRO 169 13.865 6.57722.693 1.00 0.54 1SG 1398 ATOM 1398 N GLU 170 15.255 6.146 20.966 1.000.53 1SG 1399 ATOM 1399 CA GLU 170 15.229 4.755 21.268 1.00 0.53 1SG1400 ATOM 1400 CB GLU 170 16.024 3.941 20.232 1.00 0.53 1SG 1401 ATOM1401 CG GLU 170 15.733 2.439 20.244 1.00 0.53 1SG 1402 ATOM 1402 CD GLU170 16.938 1.725 20.832 1.00 0.53 1SG 1403 ATOM 1403 OE1 GLU 170 18.0732.227 20.617 1.00 0.53 1SG 1404 ATOM 1404 OE2 GLU 170 16.750 0.66421.483 1.00 0.53 1SG 1405 ATOM 1405 C GLU 170 15.770 4.566 22.649 1.000.53 1SG 1406 ATOM 1406 O GLU 170 15.247 3.770 23.428 1.00 0.53 1SG 1407ATOM 1407 N THR 171 16.822 5.317 23.017 1.00 0.70 1SG 1408 ATOM 1408 CATHR 171 17.374 5.100 24.319 1.00 0.70 1SG 1409 ATOM 1409 CB THR 17118.658 5.817 24.578 1.00 0.70 1SG 1410 ATOM 1410 OG1 THR 171 18.4867.227 24.489 1.00 0.70 1SG 1411 ATOM 1411 CG2 THR 171 19.702 5.25923.592 1.00 0.70 1SG 1412 ATOM 1412 C THR 171 16.420 5.495 25.393 1.000.70 1SG 1413 ATOM 1413 O THR 171 16.274 4.753 26.360 1.00 0.70 1SG 1414ATOM 1414 N PHE 172 15.709 6.636 25.295 1.00 0.85 1SG 1415 ATOM 1415 CAPHE 172 14.995 6.883 26.510 1.00 0.85 1SG 1416 ATOM 1416 CB PHE 17215.499 8.075 27.357 1.00 0.85 1SG 1417 ATOM 1417 CG PHE 172 15.667 9.34826.610 1.00 0.85 1SG 1418 ATOM 1418 CD1 PHE 172 14.616 10.215 26.4181.00 0.85 1SG 1419 ATOM 1419 CD2 PHE 172 16.912 9.685 26.131 1.00 0.851SG 1420 ATOM 1420 CE1 PHE 172 14.804 11.401 25.747 1.00 0.85 1SG 1421ATOM 1421 CE2 PHE 172 17.108 10.865 25.453 1.00 0.85 1SG 1422 ATOM 1422CZ PHE 172 16.049 11.721 25.262 1.00 0.85 1SG 1423 ATOM 1423 C PHE 17213.507 6.802 26.443 1.00 0.85 1SG 1424 ATOM 1424 O PHE 172 12.795 7.76126.733 1.00 0.85 1SG 1425 ATOM 1425 N LYS 173 13.018 5.596 26.098 1.000.88 1SG 1426 ATOM 1426 CA LYS 173 11.635 5.222 26.158 1.00 0.88 1SG1427 ATOM 1427 CB LYS 173 10.971 5.092 24.776 1.00 0.88 1SG 1428 ATOM1428 CG LYS 173 10.534 6.424 24.157 1.00 0.88 1SG 1429 ATOM 1429 CD LYS173 9.348 7.078 24.875 1.00 0.88 1SG 1430 ATOM 1430 CE LYS 173 9.6237.473 26.327 1.00 0.88 1SG 1431 ATOM 1431 NZ LYS 173 10.298 8.788 26.3801.00 0.88 1SG 1432 ATOM 1432 C LYS 173 11.661 3.867 26.800 1.00 0.88 1SG1433 ATOM 1433 O LYS 173 12.502 3.040 26.456 1.00 0.88 1SG 1434 ATOM1434 N GLU 174 10.767 3.590 27.769 1.00 0.59 1SG 1435 ATOM 1435 CA GLU174 10.864 2.300 28.388 1.00 0.59 1SG 1436 ATOM 1436 CB GLU 174 11.0432.320 29.916 1.00 0.59 1SG 1437 ATOM 1437 CG GLU 174 11.237 0.909 30.4721.00 0.59 1SG 1438 ATOM 1438 CD GLU 174 11.955 1.018 31.801 1.00 0.591SG 1439 ATOM 1439 OE1 GLU 174 13.100 1.541 31.807 1.00 0.59 1SG 1440ATOM 1440 OE2 GLU 174 11.377 0.574 32.827 1.00 0.59 1SG 1441 ATOM 1441 CGLU 174 9.644 1.515 28.064 1.00 0.59 1SG 1442 ATOM 1442 O GLU 174 8.5422.042 27.974 1.00 0.59 1SG 1443 ATOM 1443 N ALA 175 9.823 0.199 27.9031.00 0.31 1SG 1444 ATOM 1444 CA ALA 175 8.771 −0.674 27.485 1.00 0.311SG 1445 ATOM 1445 CB ALA 175 9.258 −2.107 27.230 1.00 0.31 1SG 1446ATOM 1446 C ALA 175 7.652 −0.766 28.475 1.00 0.31 1SG 1447 ATOM 1447 OALA 175 6.484 −0.873 28.098 1.00 0.31 1SG 1448 ATOM 1448 N VAL 176 7.987−0.722 29.772 1.00 0.55 1SG 1449 ATOM 1449 CA VAL 176 7.042 −1.05030.798 1.00 0.55 1SG 1450 ATOM 1450 CB VAL 176 7.674 −1.111 32.157 1.000.55 1SG 1451 ATOM 1451 CG1 VAL 176 6.590 −1.437 33.201 1.00 0.55 1SG1452 ATOM 1452 CG2 VAL 176 8.807 −2.151 32.100 1.00 0.55 1SG 1453 ATOM1453 C VAL 176 5.818 −0.174 30.915 1.00 0.55 1SG 1454 ATOM 1454 O VAL176 4.716 −0.714 30.997 1.00 0.55 1SG 1455 ATOM 1455 N LYS 177 5.9051.174 30.913 1.00 0.85 1SG 1456 ATOM 1456 CA LYS 177 4.683 1.816 31.3371.00 0.85 1SG 1457 ATOM 1457 CB LYS 177 4.870 2.815 32.484 1.00 0.85 1SG1458 ATOM 1458 CG LYS 177 3.536 3.268 33.078 1.00 0.85 1SG 1459 ATOM1459 CD LYS 177 2.773 2.168 33.826 1.00 0.85 1SG 1460 ATOM 1460 CE LYS177 1.985 1.218 32.920 1.00 0.85 1SG 1461 ATOM 1461 NZ LYS 177 1.1750.294 33.746 1.00 0.85 1SG 1462 ATOM 1462 C LYS 177 3.894 2.507 30.2681.00 0.85 1SG 1463 ATOM 1463 O LYS 177 4.366 3.394 29.566 1.00 0.85 1SG1464 ATOM 1464 N ALA 178 2.589 2.191 30.267 1.00 0.89 1SG 1465 ATOM 1465CA ALA 178 1.564 2.553 29.331 1.00 0.89 1SG 1466 ATOM 1466 CB ALA 1780.212 1.911 29.694 1.00 0.89 1SG 1467 ATOM 1467 C ALA 178 1.331 4.03429.225 1.00 0.89 1SG 1468 ATOM 1468 O ALA 178 0.819 4.468 28.196 1.000.89 1SG 1469 ATOM 1469 N ILE 179 1.667 4.825 30.270 1.00 0.99 1SG 1470ATOM 1470 CA ILE 179 1.350 6.235 30.415 1.00 0.99 1SG 1471 ATOM 1471 CBILE 179 2.256 7.028 31.330 1.00 0.99 1SG 1472 ATOM 1472 CG2 ILE 1792.156 6.406 32.733 1.00 0.99 1SG 1473 ATOM 1473 CG1 ILE 179 3.699 7.11530.804 1.00 0.99 1SG 1474 ATOM 1474 CD1 ILE 179 4.457 5.796 30.858 1.000.99 1SG 1475 ATOM 1475 C ILE 179 1.245 7.002 29.124 1.00 0.99 1SG 1476ATOM 1476 O ILE 179 1.935 6.724 28.145 1.00 0.99 1SG 1477 ATOM 1477 NILE 180 0.366 8.037 29.150 1.00 0.94 1SG 1478 ATOM 1478 CA ILE 180−0.052 8.884 28.055 1.00 0.94 1SG 1479 ATOM 1479 CB ILE 180 −1.547 8.89227.962 1.00 0.94 1SG 1480 ATOM 1480 CG2 ILE 180 −1.989 7.436 27.733 1.000.94 1SG 1481 ATOM 1481 CG1 ILE 180 −2.147 9.487 29.253 1.00 0.94 1SG1482 ATOM 1482 CD1 ILE 180 −3.667 9.620 29.233 1.00 0.94 1SG 1483 ATOM1483 C ILE 180 0.411 10.308 28.334 1.00 0.94 1SG 1484 ATOM 1484 O ILE180 1.161 10.517 29.286 1.00 0.94 1SG 1485 ATOM 1485 N SER 181 0.01311.320 27.498 1.00 0.69 1SG 1486 ATOM 1486 CA SER 181 0.491 12.68627.680 1.00 0.69 1SG 1487 ATOM 1487 CB SER 181 1.580 13.111 26.678 1.000.69 1SG 1488 ATOM 1488 OG SER 181 2.799 12.449 26.953 1.00 0.69 1SG1489 ATOM 1489 C SER 181 −0.587 13.737 27.531 1.00 0.69 1SG 1490 ATOM1490 O SER 181 −1.555 13.569 26.791 1.00 0.69 1SG 1491 ATOM 1491 N CYS182 −0.417 14.858 28.282 1.00 0.46 1SG 1492 ATOM 1492 CA CYS 182 −1.25616.035 28.285 1.00 0.46 1SG 1493 ATOM 1493 CB CYS 182 −0.966 16.97429.464 1.00 0.46 1SG 1494 ATOM 1494 SG CYS 182 −2.031 18.445 29.440 1.000.46 1SG 1495 ATOM 1495 C CYS 182 −1.056 16.839 27.041 1.00 0.46 1SG1496 ATOM 1496 O CYS 182 −2.011 17.340 26.449 1.00 0.46 1SG 1497 ATOM1497 N PHE 183 0.209 17.014 26.621 1.00 0.27 1SG 1498 ATOM 1498 CA PHE183 0.432 17.771 25.430 1.00 0.27 1SG 1499 ATOM 1499 CB PHE 183 1.93617.917 25.081 1.00 0.27 1SG 1500 ATOM 1500 CG PHE 183 2.119 18.92723.996 1.00 0.27 1SG 1501 ATOM 1501 CD1 PHE 183 2.242 20.262 24.309 1.000.27 1SG 1502 ATOM 1502 CD2 PHE 183 2.166 18.557 22.670 1.00 0.27 1SG1503 ATOM 1503 CE1 PHE 183 2.409 21.208 23.325 1.00 0.27 1SG 1504 ATOM1504 CE2 PHE 183 2.332 19.499 21.680 1.00 0.27 1SG 1505 ATOM 1505 CZ PHE183 2.455 20.829 22.005 1.00 0.27 1SG 1506 ATOM 1506 C PHE 183 −0.23216.940 24.400 1.00 0.27 1SG 1507 ATOM 1507 O PHE 183 −0.140 15.71624.495 1.00 0.27 1SG 1508 ATOM 1508 N PRO 184 −0.942 17.561 23.480 1.000.22 1SG 1509 ATOM 1509 CA PRO 184 −1.636 16.859 22.444 1.00 0.22 1SG1510 ATOM 1510 CD PRO 184 −0.789 18.975 23.176 1.00 0.22 1SG 1511 ATOM1511 CB PRO 184 −2.126 17.920 21.459 1.00 0.22 1SG 1512 ATOM 1512 CG PRO184 −1.173 19.106 21.693 1.00 0.22 1SG 1513 ATOM 1513 C PRO 184 −0.67315.901 21.858 1.00 0.22 1SG 1514 ATOM 1514 O PRO 184 0.406 16.312 21.4311.00 0.22 1SG 1515 ATOM 1515 N ASN 185 −1.086 14.625 21.813 1.00 0.201SG 1516 ATOM 1516 CA ASN 185 −0.238 13.543 21.434 1.00 0.20 1SG 1517ATOM 1517 CB ASN 185 −0.999 12.226 21.317 1.00 0.20 1SG 1518 ATOM 1518CG ASN 185 −1.519 11.884 22.696 1.00 0.20 1SG 1519 ATOM 1519 OD1 ASN 185−0.839 12.073 23.703 1.00 0.20 1SG 1520 ATOM 1520 ND2 ASN 185 −2.77811.376 22.742 1.00 0.20 1SG 1521 ATOM 1521 C ASN 185 0.370 13.904 20.1341.00 0.20 1SG 1522 ATOM 1522 O ASN 185 1.489 13.483 19.853 1.00 0.20 1SG1523 ATOM 1523 N VAL 186 −0.371 14.707 19.344 1.00 0.39 1SG 1524 ATOM1524 CA VAL 186 0.093 15.288 18.127 1.00 0.39 1SG 1525 ATOM 1525 CB VAL186 −0.733 16.466 17.721 1.00 0.39 1SG 1526 ATOM 1526 CG1 VAL 186 −0.18717.038 16.406 1.00 0.39 1SG 1527 ATOM 1527 CG2 VAL 186 −2.221 16.09917.774 1.00 0.39 1SG 1528 ATOM 1528 C VAL 186 1.380 15.921 18.513 1.000.39 1SG 1529 ATOM 1529 O VAL 186 1.380 17.016 19.074 1.00 0.39 1SG 1530ATOM 1530 N PHE 187 2.518 15.251 18.259 1.00 0.75 1SG 1531 ATOM 1531 CAPHE 187 3.741 15.876 18.643 1.00 0.75 1SG 1532 ATOM 1532 CB PHE 1874.969 14.969 18.396 1.00 0.75 1SG 1533 ATOM 1533 CG PHE 187 5.032 14.56516.963 1.00 0.75 1SG 1534 ATOM 1534 CD1 PHE 187 4.237 13.544 16.494 1.000.75 1SG 1535 ATOM 1535 CD2 PHE 187 5.863 15.213 16.078 1.00 0.75 1SG1536 ATOM 1536 CE1 PHE 187 4.281 13.166 15.172 1.00 0.75 1SG 1537 ATOM1537 CE2 PHE 187 5.913 14.840 14.754 1.00 0.75 1SG 1538 ATOM 1538 CZ PHE187 5.121 13.814 14.297 1.00 0.75 1SG 1539 ATOM 1539 C PHE 187 3.82617.146 17.863 1.00 0.75 1SG 1540 ATOM 1540 O PHE 187 3.891 18.237 18.4171.00 0.75 1SG 1541 ATOM 1541 N ILE 188 3.762 17.040 16.536 1.00 0.74 1SG1542 ATOM 1542 CA ILE 188 3.682 18.189 15.700 1.00 0.74 1SG 1543 ATOM1543 CB ILE 188 5.021 18.836 15.445 1.00 0.74 1SG 1544 ATOM 1544 CG2 ILE188 5.958 17.839 14.739 1.00 0.74 1SG 1545 ATOM 1545 CG1 ILE 188 4.84220.185 14.730 1.00 0.74 1SG 1546 ATOM 1546 CD1 ILE 188 6.100 21.05514.749 1.00 0.74 1SG 1547 ATOM 1547 C ILE 188 3.126 17.614 14.453 1.000.74 1SG 1548 ATOM 1548 O ILE 188 3.608 17.845 13.344 1.00 0.74 1SG 1549ATOM 1549 N ALA 189 2.040 16.843 14.626 1.00 0.59 1SG 1550 ATOM 1550 CAALA 189 1.558 16.155 13.486 1.00 0.59 1SG 1551 ATOM 1551 CB ALA 1890.934 14.801 13.796 1.00 0.59 1SG 1552 ATOM 1552 C ALA 189 0.523 16.97412.828 1.00 0.59 1SG 1553 ATOM 1553 O ALA 189 −0.654 16.835 13.134 1.000.59 1SG 1554 ATOM 1554 N SER 190 0.933 17.855 11.898 1.00 0.73 1SG 1555ATOM 1555 CA SER 190 −0.046 18.591 11.158 1.00 0.73 1SG 1556 ATOM 1556CB SER 190 0.583 19.467 10.071 1.00 0.73 1SG 1557 ATOM 1557 OG SER 1901.443 20.432 10.659 1.00 0.73 1SG 1558 ATOM 1558 C SER 190 −0.827 17.51610.496 1.00 0.73 1SG 1559 ATOM 1559 O SER 190 −2.056 17.538 10.465 1.000.73 1SG 1560 ATOM 1560 N LYS 191 −0.093 16.524 9.966 1.00 0.94 1SG 1561ATOM 1561 CA LYS 191 −0.711 15.338 9.478 1.00 0.94 1SG 1562 ATOM 1562 CBLYS 191 −0.049 14.774 8.210 1.00 0.94 1SG 1563 ATOM 1563 CG LYS 191−0.198 15.707 7.003 1.00 0.94 1SG 1564 ATOM 1564 CD LYS 191 0.621 15.2995.777 1.00 0.94 1SG 1565 ATOM 1565 CE LYS 191 0.417 16.232 4.583 1.000.94 1SG 1566 ATOM 1566 NZ LYS 191 −1.028 16.405 4.321 1.00 0.94 1SG1567 ATOM 1567 C LYS 191 −0.500 14.387 10.607 1.00 0.94 1SG 1568 ATOM1568 O LYS 191 0.560 13.777 10.734 1.00 0.94 1SG 1569 ATOM 1569 N LEU192 −1.521 14.271 11.476 1.00 0.99 1SG 1570 ATOM 1570 CA LEU 192 −1.44613.491 12.678 1.00 0.99 1SG 1571 ATOM 1571 CB LEU 192 −2.720 13.54213.541 1.00 0.99 1SG 1572 ATOM 1572 CG LEU 192 −3.268 14.926 13.919 1.000.99 1SG 1573 ATOM 1573 CD2 LEU 192 −3.635 15.734 12.667 1.00 0.99 1SG1574 ATOM 1574 CD1 LEU 192 −2.341 15.665 14.880 1.00 0.99 1SG 1575 ATOM1575 C LEU 192 −1.407 12.053 12.319 1.00 0.99 1SG 1576 ATOM 1576 O LEU192 −1.615 11.663 11.173 1.00 0.99 1SG 1577 ATOM 1577 N VAL 193 −1.10311.237 13.335 1.00 0.90 1SG 1578 ATOM 1578 CA VAL 193 −1.271 9.83513.239 1.00 0.90 1SG 1579 ATOM 1579 CB VAL 193 −0.016 9.081 13.547 1.000.90 1SG 1580 ATOM 1580 CG1 VAL 193 1.037 9.453 12.497 1.00 0.90 1SG1581 ATOM 1531 CG2 VAL 193 0.435 9.384 14.975 1.00 0.90 1SG 1582 ATOM1582 C VAL 193 −2.274 9.568 14.313 1.00 0.90 1SG 1583 ATOM 1583 O VAL193 −2.183 8.583 15.043 1.00 0.90 1SG 1584 ATOM 1584 N ARG 194 −3.28810.454 14.407 1.00 0.67 1SG 1585 ATOM 1585 CA ARG 194 −4.236 10.33815.472 1.00 0.67 1SG 1586 ATOM 1586 CB ARG 194 −4.561 11.644 16.221 1.000.67 1SG 1587 ATOM 1587 CG ARG 194 −3.529 12.197 17.202 1.00 0.67 1SG1588 ATOM 1588 CD ARG 194 −3.990 13.536 17.778 1.00 0.67 1SG 1589 ATOM1589 NE ARG 194 −4.222 14.411 16.593 1.00 0.67 1SG 1590 ATOM 1590 CZ ARG194 −5.225 15.338 16.524 1.00 0.67 1SG 1591 ATOM 1591 NH1 ARG 194 −6.07515.484 17.582 1.00 0.67 1SG 1592 ATOM 1592 NH2 ARG 194 −5.346 16.14815.424 1.00 0.67 1SG 1593 ATOM 1593 C ARG 194 −5.574 9.954 14.960 1.000.67 1SG 1594 ATOM 1594 O ARG 194 −5.871 10.004 13.769 1.00 0.67 1SG1595 ATOM 1595 N VAL 195 −6.398 9.543 15.941 1.00 0.46 1SG 1596 ATOM1596 CA VAL 195 −7.790 9.239 15.828 1.00 0.46 1SG 1597 ATOM 1597 CB VAL195 −8.176 8.098 16.722 1.00 0.46 1SG 1598 ATOM 1598 CG1 VAL 195 −9.7038.016 16.833 1.00 0.46 1SG 1599 ATOM 1599 CG2 VAL 195 −7.531 6.81416.159 1.00 0.46 1SG 1600 ATOM 1600 C VAL 195 −8.473 10.463 16.339 1.000.46 1SG 1601 ATOM 1601 O VAL 195 −8.490 10.707 17.548 1.00 0.46 1SG1602 ATOM 1602 N VAL 196 −9.045 11.280 15.439 1.00 0.43 1SG 1603 ATOM1603 CA VAL 196 −9.676 12.510 15.842 1.00 0.43 1SG 1604 ATOM 1604 CB VAL196 −8.979 13.741 15.309 1.00 0.43 1SG 1605 ATOM 1605 CG1 VAL 196 −9.68715.020 15.779 1.00 0.43 1SG 1606 ATOM 1606 CG2 VAL 196 −7.502 13.66115.701 1.00 0.43 1SG 1607 ATOM 1607 C VAL 196 −11.052 12.567 15.260 1.000.43 1SG 1608 ATOM 1608 O VAL 196 −11.362 11.889 14.284 1.00 0.43 1SG1609 ATOM 1609 N TYR 197 −11.941 13.344 15.907 1.00 0.38 1SG 1610 ATOM1610 CA TYR 197 −13.191 13.644 15.271 1.00 0.38 1SG 1611 ATOM 1611 CBTYR 197 −14.196 14.457 16.112 1.00 0.38 1SG 1612 ATOM 1612 CG TYR 197−15.074 13.623 16.975 1.00 0.38 1SG 1613 ATOM 1613 CD1 TYR 197 −16.19913.071 16.413 1.00 0.38 1SG 1614 ATOM 1614 CD2 TYR 197 −14.826 13.43018.315 1.00 0.38 1SG 1615 ATOM 1615 CE1 TYR 197 −17.059 12.311 17.1651.00 0.38 1SG 1616 ATOM 1616 CE2 TYR 197 −15.688 12.667 19.071 1.00 0.381SG 1617 ATOM 1617 CZ TYR 197 −16.803 12.108 18.495 1.00 0.38 1SG 1618ATOM 1618 OH TYR 197 −17.692 11.332 19.265 1.00 0.38 1SG 1619 ATOM 1619C TYR 197 −12.794 14.606 14.208 1.00 0.38 1SG 1620 ATOM 1620 O TYR 197−12.574 15.782 14.496 1.00 0.38 1SG 1621 ATOM 1621 N ALA 198 −12.69514.141 12.950 1.00 0.50 1SG 1622 ATOM 1622 CA ALA 198 −12.219 15.02811.933 1.00 0.50 1SG 1623 ATOM 1623 CB ALA 198 −12.084 14.361 10.5531.00 0.50 1SG 1624 ATOM 1624 C ALA 198 −13.163 16.170 11.784 1.00 0.501SG 1625 ATOM 1625 O ALA 198 −12.750 17.330 11.772 1.00 0.50 1SG 1626ATOM 1626 N SER 199 −14.470 15.892 11.683 1.00 0.83 1SG 1627 ATOM 1627CA SER 199 −15.329 17.012 11.480 1.00 0.83 1SG 1628 ATOM 1628 CB SER 199−15.231 17.641 10.088 1.00 0.83 1SG 1629 ATOM 1629 OG SER 199 −16.38418.435 9.887 1.00 0.83 1SG 1630 ATOM 1630 C SER 199 −16.744 16.60911.604 1.00 0.83 1SG 1631 ATOM 1631 O SER 199 −17.308 15.982 10.714 1.000.83 1SG 1632 ATOM 1632 N TRP 200 −17.346 16.975 12.737 1.00 1.01 1SG1633 ATOM 1633 CA TRP 200 −18.732 16.781 12.941 1.00 1.01 1SG 1634 ATOM1634 CB TRP 200 −18.959 15.308 13.377 1.00 1.01 1SG 1635 ATOM 1635 CGTRP 200 −19.966 14.776 14.348 1.00 1.01 1SG 1636 ATOM 1636 CD2 TRP 200−21.136 15.453 14.832 1.00 1.01 1SG 1637 ATOM 1637 CD1 TRP 200 −19.82913.646 15.106 1.00 1.01 1SG 1638 ATOM 1638 NE1 TRP 200 −20.874 13.53315.978 1.00 1.01 1SG 1639 ATOM 1639 CE2 TRP 200 −21.677 14.652 15.8441.00 1.01 1SG 1640 ATOM 1640 CE3 TRP 200 −21.677 16.665 14.499 1.00 1.011SG 1641 ATOM 1641 CZ2 TRP 200 −22.779 15.053 16.545 1.00 1.01 1SG 1642ATOM 1642 CZ3 TRP 200 −22.822 17.042 15.177 1.00 1.01 1SG 1643 ATOM 1643CH2 TRP 200 −23.355 16.250 16.178 1.00 1.01 1SG 1644 ATOM 1644 C TRP 200−19.161 18.044 13.627 1.00 1.01 1SG 1645 ATOM 1645 O TRP 200 −19.23818.184 14.845 1.00 1.01 1SG 1646 ATOM 1646 N SER 201 −19.406 19.00412.685 1.00 1.14 1SG 1647 ATOM 1647 CA SER 201 −19.462 20.446 12.6361.00 1.14 1SG 1648 ATOM 1648 CB SER 201 −20.158 20.984 11.367 1.00 1.141SG 1649 ATOM 1649 OG SER 201 −19.307 20.876 10.232 1.00 1.14 1SG 1650ATOM 1650 C SER 201 −20.002 21.263 13.763 1.00 1.14 1SG 1651 ATOM 1651 OSER 201 −19.221 21.719 14.594 1.00 1.14 1SG 1652 ATOM 1652 N ARG 202−21.322 21.478 13.867 1.00 1.13 1SG 1653 ATOM 1653 CA ARG 202 −21.58122.608 14.710 1.00 1.13 1SG 1654 ATOM 1654 CB ARG 202 −22.393 23.71113.995 1.00 1.13 1SG 1655 ATOM 1655 CG ARG 202 −23.767 23.264 13.4981.00 1.13 1SG 1656 ATOM 1656 CD ARG 202 −24.118 23.789 12.101 1.00 1.131SG 1657 ATOM 1657 NE ARG 202 −24.281 25.272 12.147 1.00 1.13 1SG 1658ATOM 1658 CZ ARG 202 −23.950 26.021 11.053 1.00 1.13 1SG 1659 ATOM 1659NH1 ARG 202 −23.350 25.439 9.974 1.00 1.13 1SG 1660 ATOM 1660 NH2 ARG202 −24.221 27.357 11.032 1.00 1.13 1SG 1661 ATOM 1661 C ARG 202 −22.21622.300 16.017 1.00 1.13 1SG 1662 ATOM 1662 O ARG 202 −23.440 22.24016.124 1.00 1.13 1SG 1663 ATOM 1663 N VAL 203 −21.352 22.144 17.046 1.000.79 1SG 1664 ATOM 1664 CA VAL 203 −21.708 22.002 18.430 1.00 0.79 1SG1665 ATOM 1665 CB VAL 203 −22.233 20.643 18.850 1.00 0.79 1SG 1666 ATOM1666 CG1 VAL 203 −22.833 20.745 20.272 1.00 0.79 1SG 1667 ATOM 1667 CG2VAL 203 −23.254 20.120 17.831 1.00 0.79 1SG 1668 ATOM 1668 C VAL 203−20.388 22.221 19.126 1.00 0.79 1SG 1669 ATOM 1669 O VAL 203 −19.57223.028 18.683 1.00 0.79 1SG 1670 ATOM 1670 N GLN 204 −20.151 21.49920.235 1.00 0.58 1SG 1671 ATOM 1671 CA GLN 204 −18.967 21.543 21.0351.00 0.58 1SG 1672 ATOM 1672 CB GLN 204 −19.165 20.794 22.366 1.00 0.581SG 1673 ATOM 1673 CG GLN 204 −19.552 19.322 22.192 1.00 0.58 1SG 1674ATOM 1674 CD GLN 204 −20.139 18.841 23.514 1.00 0.58 1SG 1675 ATOM 1675OE1 GLN 204 −20.419 19.640 24.407 1.00 0.58 1SG 1676 ATOM 1676 NE2 GLN204 −20.350 17.504 23.644 1.00 0.58 1SG 1677 ATOM 1677 C GLN 204 −17.83420.930 20.273 1.00 0.58 1SG 1678 ATOM 1678 O GLN 204 −16.673 21.25620.523 1.00 0.58 1SG 1679 ATOM 1679 N ALA 205 −18.133 20.026 19.318 1.000.55 1SG 1680 ATOM 1680 CA ALA 205 −17.075 19.385 18.597 1.00 0.55 1SG1681 ATOM 1681 CB ALA 205 −17.590 18.425 17.504 1.00 0.55 1SG 1682 ATOM1682 C ALA 205 −16.273 20.447 17.927 1.00 0.55 1SG 1683 ATOM 1683 O ALA205 −15.079 20.556 18.191 1.00 0.55 1SG 1684 ATOM 1684 N ASP 206 −16.94021.298 17.118 1.00 0.56 1SG 1685 ATOM 1685 CA ASP 206 −16.317 22.36316.375 1.00 0.56 1SG 1686 ATOM 1686 CB ASP 206 −15.921 23.567 17.2301.00 0.56 1SG 1687 ATOM 1687 CG ASP 206 −17.179 24.353 17.575 1.00 0.561SG 1688 ATOM 1688 OD1 ASP 206 −18.033 24.547 16.670 1.00 0.56 1SG 1689ATOM 1689 OD2 ASP 206 −17.302 24.769 18.755 1.00 0.56 1SG 1690 ATOM 1690C ASP 206 −15.120 21.861 15.631 1.00 0.56 1SG 1691 ATOM 1691 O ASP 206−14.040 21.645 16.178 1.00 0.56 1SG 1692 ATOM 1692 N LEU 207 −15.29821.717 14.309 1.00 0.59 1SG 1693 ATOM 1693 CA LEU 207 −14.327 21.09013.467 1.00 0.59 1SG 1694 ATOM 1694 CB LEU 207 −14.717 21.251 11.9941.00 0.59 1SG 1695 ATOM 1695 CG LEU 207 −16.204 20.999 11.738 1.00 0.591SG 1696 ATOM 1696 CD2 LEU 207 −16.642 19.671 12.356 1.00 0.59 1SG 1697ATOM 1697 CD1 LEU 207 −16.544 21.179 10.253 1.00 0.59 1SG 1698 ATOM 1698C LEU 207 −13.010 21.790 13.562 1.00 0.59 1SG 1699 ATOM 1699 O LEU 207−12.044 21.269 14.117 1.00 0.59 1SG 1700 ATOM 1700 N ASN 208 −12.95523.028 13.042 1.00 0.53 1SG 1701 ATOM 1701 CA ASN 208 −11.701 23.71813.010 1.00 0.53 1SG 1702 ATOM 1702 CB ASN 208 −11.761 25.012 12.1841.00 0.53 1SG 1703 ATOM 1703 CG ASN 208 −10.344 25.555 12.050 1.00 0.531SG 1704 ATOM 1704 OD1 ASN 208 −9.672 25.818 13.046 1.00 0.53 1SG 1705ATOM 1705 ND2 ASN 208 −9.871 25.728 10.786 1.00 0.53 1SG 1706 ATOM 1706C ASN 208 −11.318 24.083 14.395 1.00 0.53 1SG 1707 ATOM 1707 O ASN 208−10.245 23.739 14.887 1.00 0.53 1SG 1708 ATOM 1708 N CYS 209 −12.23524.785 15.075 1.00 0.51 1SG 1709 ATOM 1709 CA CYS 209 −12.000 25.22616.410 1.00 0.51 1SG 1710 ATOM 1710 CB CYS 209 −11.260 26.566 16.4901.00 0.51 1SG 1711 ATOM 1711 SG CYS 209 −10.988 27.108 18.201 1.00 0.511SG 1712 ATOM 1712 C CYS 209 −13.342 25.437 16.991 1.00 0.51 1SG 1713ATOM 1713 O CYS 209 −14.322 25.571 16.262 1.00 0.51 1SG 1714 ATOM 1714 NMET 210 −13.425 25.467 18.328 1.00 0.63 1SG 1715 ATOM 1715 CA MET 210−14.713 25.650 18.908 1.00 0.63 1SG 1716 ATOM 1716 CB MET 210 −14.69225.639 20.450 1.00 0.63 1SG 1717 ATOM 1717 CG MET 210 −13.859 26.76421.070 1.00 0.63 1SG 1718 ATOM 1718 SD MET 210 −13.818 26.751 22.8881.00 0.63 1SG 1719 ATOM 1719 CE MET 210 −12.955 28.340 23.059 1.00 0.631SG 1720 ATOM 1720 C MET 210 −15.240 26.968 18.449 1.00 0.63 1SG 1721ATOM 1721 O MET 210 −16.378 27.075 17.991 1.00 0.63 1SG 1722 ATOM 1722 NGLU 211 −14.402 28.014 18.534 1.00 0.70 1SG 1723 ATOM 1723 CA GLU 211−14.883 29.305 18.159 1.00 0.70 1SG 1724 ATOM 1724 CB GLU 211 −13.94030.460 18.542 1.00 0.70 1SG 1725 ATOM 1725 CG GLU 211 −13.909 30.70820.053 1.00 0.70 1SG 1726 ATOM 1726 CD GLU 211 −13.219 32.038 20.3081.00 0.70 1SG 1727 ATOM 1727 OE1 GLU 211 −12.342 32.414 19.486 1.00 0.701SG 1728 ATOM 1728 OE2 GLU 211 −13.563 32.700 21.324 1.00 0.70 1SG 1729ATOM 1729 C GLU 211 −15.161 29.363 16.696 1.00 0.70 1SG 1730 ATOM 1730 OGLU 211 −16.244 29.783 16.295 1.00 0.70 1SG 1731 ATOM 1731 N ASP 212−14.221 28.934 15.832 1.00 0.87 1SG 1732 ATOM 1732 CA ASP 212 −14.58429.073 14.453 1.00 0.87 1SG 1733 ATOM 1733 CB ASP 212 −14.823 30.54714.064 1.00 0.87 1SG 1734 ATOM 1734 CG ASP 212 −15.625 30.641 12.7681.00 0.87 1SG 1735 ATOM 1735 OD1 ASP 212 −16.123 29.589 12.287 1.00 0.871SG 1736 ATOM 1736 OD2 ASP 212 −15.749 31.780 12.245 1.00 0.87 1SG 1737ATOM 1737 C ASP 212 −13.474 28.555 13.599 1.00 0.87 1SG 1738 ATOM 1738 OASP 212 −12.383 28.247 14.079 1.00 0.87 1SG 1739 ATOM 1739 N LEU 213−13.773 28.429 12.291 1.00 0.99 1SG 1740 ATOM 1740 CA LEU 213 −12.84628.021 11.280 1.00 0.99 1SG 1741 ATOM 1741 CB LEU 213 −13.565 27.5499.999 1.00 0.99 1SG 1742 ATOM 1742 CG LEU 213 −14.673 28.500 9.492 1.000.99 1SG 1743 ATOM 1743 CD2 LEU 213 −15.569 27.787 8.470 1.00 0.99 1SG1744 ATOM 1744 CD1 LEU 213 −14.112 29.829 8.957 1.00 0.99 1SG 1745 ATOM1745 C LEU 213 −12.044 29.234 10.958 1.00 0.99 1SG 1746 ATOM 1746 O LEU213 −12.474 30.346 11.259 1.00 0.99 1SG 1747 ATOM 1747 N LEU 214 −10.84729.075 10.356 1.00 0.71 1SG 1748 ATOM 1748 CA LEU 214 −10.133 30.28310.049 1.00 0.71 1SG 1749 ATOM 1749 CB LEU 214 −9.010 30.589 11.067 1.000.71 1SG 1750 ATOM 1750 CG LEU 214 −8.506 32.050 11.080 1.00 0.71 1SG1751 ATOM 1751 CD2 LEU 214 −7.999 32.512 9.705 1.00 0.71 1SG 1752 ATOM1752 CD1 LEU 214 −7.456 32.260 12.180 1.00 0.71 1SG 1753 ATOM 1753 C LEU214 −9.592 30.156 8.651 1.00 0.71 1SG 1754 ATOM 1754 O LEU 214 −9.09229.104 8.256 1.00 0.71 1SG 1755 ATOM 1755 N GLN 215 −9.728 31.248 7.8671.00 0.45 1SG 1756 ATOM 1756 CA GLN 215 −9.375 31.368 6.474 1.00 0.451SG 1757 ATOM 1757 CB GLN 215 −9.703 32.780 5.942 1.00 0.45 1SG 1758ATOM 1758 CG GLN 215 −11.186 33.160 6.035 1.00 0.45 1SG 1759 ATOM 1759CD GLN 215 −11.321 34.639 5.685 1.00 0.45 1SG 1760 ATOM 1760 OE1 GLN 215−10.341 35.382 5.685 1.00 0.45 1SG 1761 ATOM 1761 NE2 GLN 215 −12.57135.086 5.388 1.00 0.45 1SG 1762 ATOM 1762 C GLN 215 −7.902 31.194 6.2731.00 0.45 1SG 1763 ATOM 1763 O GLN 215 −7.465 30.449 5.395 1.00 0.45 1SG1764 ATOM 1764 N SER 216 −7.096 31.872 7.104 1.00 0.52 1SG 1765 ATOM1765 CA SER 216 −5.678 31.874 6.914 1.00 0.52 1SG 1766 ATOM 1766 CB SER216 −4.960 32.945 7.753 1.00 0.52 1SG 1767 ATOM 1767 OG SER 216 −5.12032.670 9.137 1.00 0.52 1SG 1768 ATOM 1768 C SER 216 −5.107 30.561 7.3051.00 0.52 1SG 1769 ATOM 1769 O SER 216 −5.813 29.599 7.597 1.00 0.52 1SG1770 ATOM 1770 N SER 217 −3.763 30.510 7.287 1.00 0.66 1SG 1771 ATOM1771 CA SER 217 −3.055 29.329 7.662 1.00 0.66 1SG 1772 ATOM 1772 CB SER217 −1.796 29.064 6.817 1.00 0.66 1SG 1773 ATOM 1773 OG SER 217 −2.15728.814 5.468 1.00 0.66 1SG 1774 ATOM 1774 C SER 217 −2.585 29.534 9.0571.00 0.66 1SG 1775 ATOM 1775 O SER 217 −1.424 29.869 9.289 1.00 0.66 1SG1776 ATOM 1776 N VAL 218 −3.491 29.369 10.031 1.00 0.69 1SG 1777 ATOM1777 CA VAL 218 −3.058 29.447 11.387 1.00 0.69 1SG 1778 ATOM 1778 CB VAL218 −3.789 30.473 12.209 1.00 0.69 1SG 1779 ATOM 1779 CG1 VAL 218 −5.30330.239 12.097 1.00 0.69 1SG 1780 ATOM 1780 CG2 VAL 218 −3.263 30.40713.650 1.00 0.69 1SG 1781 ATOM 1781 C VAL 218 −3.264 28.085 11.959 1.000.69 1SG 1782 ATOM 1782 O VAL 218 −4.351 27.694 12.380 1.00 0.69 1SG1783 ATOM 1783 N PRO 219 −2.183 27.363 11.969 1.00 0.66 1SG 1784 ATOM1784 CA PRO 219 −2.181 26.002 12.428 1.00 0.66 1SG 1785 ATOM 1785 CD PRO219 −0.878 27.986 12.113 1.00 0.66 1SG 1786 ATOM 1786 CB PRO 219 −0.71225.590 12.453 1.00 0.66 1SG 1787 ATOM 1787 CG PRO 219 0.006 26.91412.774 1.00 0.66 1SG 1788 ATOM 1788 C PRO 219 −2.748 25.999 13.813 1.000.66 1SG 1789 ATOM 1789 O PRO 219 −2.768 27.054 14.444 1.00 0.66 1SG1790 ATOM 1790 N TRP 220 −3.241 24.845 14.302 1.00 0.84 1SG 1791 ATOM1791 CA TRP 220 −3.817 24.820 15.619 1.00 0.84 1SG 1792 ATOM 1792 CB TRP220 −5.329 24.514 15.600 1.00 0.84 1SG 1793 ATOM 1793 CG TRP 220 −5.73723.449 14.606 1.00 0.84 1SG 1794 ATOM 1794 CD2 TRP 220 −5.623 22.03014.800 1.00 0.84 1SG 1795 ATOM 1795 CD1 TRP 220 −6.253 23.624 13.3541.00 0.84 1SG 1796 ATOM 1796 NE1 TRP 220 −6.467 22.407 12.756 1.00 0.841SG 1797 ATOM 1797 CE2 TRP 220 −6.082 21.416 13.633 1.00 0.84 1SG 1798ATOM 1798 CE3 TRP 220 −5.168 21.299 15.858 1.00 0.84 1SG 1799 ATOM 1799CZ2 TRP 220 −6.092 20.056 13.509 1.00 0.84 1SG 1800 ATOM 1800 CZ3 TRP220 −5.186 19.928 15.731 1.00 0.84 1SG 1801 ATOM 1801 CH2 TRP 220 −5.63819.318 14.579 1.00 0.84 1SG 1802 ATOM 1802 C TRP 220 −3.109 23.84116.534 1.00 0.84 1SG 1803 ATOM 1803 O TRP 220 −2.817 22.718 16.128 1.000.84 1SG 1804 ATOM 1804 N LYS 221 −2.798 24.278 17.792 1.00 1.08 1SG1805 ATOM 1805 CA LYS 221 −2.175 23.489 18.839 1.00 1.08 1SG 1806 ATOM1806 CB LYS 221 −0.654 23.329 18.644 1.00 1.08 1SG 1807 ATOM 1807 CG LYS221 0.134 24.639 18.701 1.00 1.08 1SG 1808 ATOM 1808 CD LYS 221 1.64424.432 18.560 1.00 1.08 1SG 1809 ATOM 1809 CE LYS 221 2.203 23.30919.436 1.00 1.08 1SG 1810 ATOM 1810 NZ LYS 221 3.653 23.151 19.184 1.001.08 1SG 1811 ATOM 1811 C LYS 221 −2.434 24.206 20.134 1.00 1.08 1SG1812 ATOM 1812 O LYS 221 −1.514 24.506 20.896 1.00 1.08 1SG 1813 ATOM1813 N TYR 222 −3.727 24.461 20.427 1.00 0.97 1SG 1814 ATOM 1814 CA TYR222 −4.103 25.228 21.579 1.00 0.97 1SG 1815 ATOM 1815 CB TYR 222 −5.20626.256 21.284 1.00 0.97 1SG 1816 ATOM 1816 CG TYR 222 −4.717 27.15420.202 1.00 0.97 1SG 1817 ATOM 1817 CD1 TYR 222 −3.882 28.213 20.4761.00 0.97 1SG 1818 ATOM 1818 CD2 TYR 222 −5.110 26.934 18.901 1.00 0.971SG 1819 ATOM 1819 CE1 TYR 222 −3.442 29.034 19.463 1.00 0.97 1SG 1820ATOM 1820 CE2 TYR 222 −4.674 27.751 17.886 1.00 0.97 1SG 1821 ATOM 1821CZ TYR 222 −3.837 28.804 18.166 1.00 0.97 1SG 1822 ATOM 1822 OH TYR 222−3.386 29.645 17.126 1.00 0.97 1SG 1823 ATOM 1823 C TYR 222 −4.66424.308 22.615 1.00 0.97 1SG 1824 ATOM 1824 O TYR 222 −4.715 23.09222.436 1.00 0.97 1SG 1825 ATOM 1825 N PHE 223 −5.099 24.913 23.740 1.000.66 1SG 1826 ATOM 1826 CA PHE 223 −5.620 24.232 24.888 1.00 0.66 1SG1827 ATOM 1827 CB PHE 223 −5.833 25.161 26.100 1.00 0.66 1SG 1828 ATOM1828 CG PHE 223 −6.818 26.223 25.752 1.00 0.66 1SG 1829 ATOM 1829 CD1PHE 223 −8.167 25.967 25.814 1.00 0.66 1SG 1830 ATOM 1830 CD2 PHE 223−6.394 27.478 25.378 1.00 0.66 1SG 1831 ATOM 1831 CE1 PHE 223 −9.08026.946 25.501 1.00 0.66 1SG 1832 ATOM 1832 CE2 PHE 223 −7.304 28.46025.064 1.00 0.66 1SG 1833 ATOM 1833 CZ PHE 223 −8.651 28.195 25.124 1.000.66 1SG 1834 ATOM 1834 C PHE 223 −6.905 23.549 24.560 1.00 0.66 1SG1835 ATOM 1835 O PHE 223 −7.219 22.517 25.152 1.00 0.66 1SG 1836 ATOM1836 N LEU 224 −7.673 24.093 23.599 1.00 0.54 1SG 1837 ATOM 1837 CA LEU224 −8.952 23.530 23.284 1.00 0.54 1SG 1838 ATOM 1838 CB LEU 224 −9.61524.220 22.087 1.00 0.54 1SG 1839 ATOM 1839 CG LEU 224 −10.078 25.65222.397 1.00 0.54 1SG 1840 ATOM 1840 CD2 LEU 224 −10.983 25.675 23.6381.00 0.54 1SG 1841 ATOM 1841 CD1 LEU 224 −10.737 26.308 21.174 1.00 0.541SG 1842 ATOM 1842 C LEU 224 −8.781 22.083 22.946 1.00 0.54 1SG 1843ATOM 1843 O LEU 224 −9.490 21.232 23.479 1.00 0.54 1SG 1844 ATOM 1844 NASN 225 −7.822 21.746 22.068 1.00 0.68 1SG 1845 ATOM 1845 CA ASN 225−7.700 20.354 21.752 1.00 0.68 1SG 1846 ATOM 1846 CB ASN 225 −7.46220.079 20.252 1.00 0.68 1SG 1847 ATOM 1847 CG ASN 225 −6.229 20.83319.771 1.00 0.68 1SG 1848 ATOM 1848 OD1 ASN 225 −5.797 21.800 20.3941.00 0.68 1SG 1849 ATOM 1849 ND2 ASN 225 −5.668 20.403 18.608 1.00 0.681SG 1850 ATOM 1850 C ASN 225 −6.600 19.755 22.571 1.00 0.68 1SG 1851ATOM 1851 O ASN 225 −5.464 20.220 22.518 1.00 0.68 1SG 1852 ATOM 1852 NTHR 226 −6.945 18.714 23.375 1.00 0.87 1SG 1853 ATOM 1853 CA THR 226−6.012 18.008 24.215 1.00 0.87 1SG 1854 ATOM 1854 CB THR 226 −6.25018.213 25.686 1.00 0.87 1SG 1855 ATOM 1855 OG1 THR 226 −7.535 17.72926.045 1.00 0.87 1SG 1856 ATOM 1856 CG2 THR 226 −6.135 19.714 26.0081.00 0.87 1SG 1857 ATOM 1857 C THR 226 −6.165 16.547 23.919 1.00 0.871SG 1858 ATOM 1858 O THR 226 −7.278 16.049 23.762 1.00 0.87 1SG 1859ATOM 1859 N CYS 227 −5.039 15.813 23.835 1.00 0.78 1SG 1860 ATOM 1860 CACYS 227 −5.121 14.427 23.486 1.00 0.78 1SG 1861 ATOM 1861 CB CYS 227−4.011 13.977 22.532 1.00 0.78 1SG 1862 ATOM 1862 SG CYS 227 −4.05614.738 20.885 1.00 0.78 1SG 1863 ATOM 1863 C CYS 227 −5.012 13.63124.739 1.00 0.78 1SG 1864 ATOM 1864 O CYS 227 −4.212 13.939 25.620 1.000.78 1SG 1865 ATOM 1865 N GLY 228 −5.870 12.602 24.862 1.00 0.64 1SG1866 ATOM 1866 CA GLY 228 −5.880 11.831 26.064 1.00 0.64 1SG 1867 ATOM1867 C GLY 228 −4.673 10.947 26.155 1.00 0.64 1SG 1868 ATOM 1868 O GLY228 −3.794 11.180 26.985 1.00 0.64 1SG 1869 ATOM 1869 N THR 229 −4.5839.929 25.268 1.00 0.68 1SG 1870 ATOM 1870 CA THR 229 −3.562 8.948 25.5011.00 0.68 1SG 1871 ATOM 1871 CB THR 229 −4.134 7.577 25.729 1.00 0.681SG 1872 ATOM 1872 OG1 THR 229 −4.828 7.131 24.575 1.00 0.68 1SG 1873ATOM 1873 CG2 THR 229 −5.094 7.637 26.929 1.00 0.68 1SG 1874 ATOM 1874 CTHR 229 −2.587 8.823 24.371 1.00 0.68 1SG 1875 ATOM 1875 O THR 229−2.954 8.767 23.199 1.00 0.68 1SG 1876 ATOM 1876 N ASP 230 −1.290 8.75224.737 1.00 0.77 1SG 1877 ATOM 1877 CA ASP 230 −0.215 8.487 23.824 1.000.77 1SG 1878 ATOM 1878 CB ASP 230 1.100 9.178 24.242 1.00 0.77 1SG 1879ATOM 1879 CG ASP 230 2.046 9.192 23.051 1.00 0.77 1SG 1880 ATOM 1880 OD1ASP 230 1.902 8.297 22.176 1.00 0.77 1SG 1881 ATOM 1881 OD2 ASP 2302.920 10.098 22.993 1.00 0.77 1SG 1882 ATOM 1882 C ASP 230 −0.074 7.00523.960 1.00 0.77 1SG 1883 ATOM 1883 O ASP 230 −0.378 6.473 25.025 1.000.77 1SG 1884 ATOM 1884 N PHE 231 0.382 6.281 22.920 1.00 0.98 1SG 1885ATOM 1885 CA PHE 231 0.245 4.859 23.066 1.00 0.98 1SG 1886 ATOM 1886 CBPHE 231 0.343 4.029 21.773 1.00 0.98 1SG 1887 ATOM 1887 CG PHE 231 1.6404.233 21.093 1.00 0.98 1SG 1888 ATOM 1888 CD1 PHE 231 1.835 5.350 20.3221.00 0.98 1SG 1889 ATOM 1889 CD2 PHE 231 2.639 3.296 21.212 1.00 0.981SG 1890 ATOM 1890 CE1 PHE 231 3.034 5.525 19.687 1.00 0.98 1SG 1891ATOM 1891 CE2 PHE 231 3.841 3.468 20.575 1.00 0.98 1SG 1892 ATOM 1892 CZPHE 231 4.033 4.589 19.808 1.00 0.98 1SG 1893 ATOM 1893 C PHE 231 1.0374.261 24.183 1.00 0.98 1SG 1894 ATOM 1894 O PHE 231 2.182 4.587 24.4841.00 0.98 1SG 1895 ATOM 1895 N PRO 232 0.290 3.395 24.815 1.00 1.14 1SG1896 ATOM 1896 CA PRO 232 0.723 2.721 26.021 1.00 1.14 1SG 1897 ATOM1897 CD PRO 232 −1.121 3.751 24.887 1.00 1.14 1SG 1898 ATOM 1898 CB PRO232 −0.554 2.428 26.810 1.00 1.14 1SG 1899 ATOM 1899 CG PRO 232 −1.5553.480 26.327 1.00 1.14 1SG 1900 ATOM 1900 C PRO 232 1.581 1.480 25.9991.00 1.14 1SG 1901 ATOM 1901 O PRO 232 1.931 1.048 27.093 1.00 1.14 1SG1902 ATOM 1902 N ILE 233 1.939 0.829 24.874 1.00 1.05 1SG 1903 ATOM 1903CA ILE 233 2.638 −0.400 25.174 1.00 1.05 1SG 1904 ATOM 1904 CB ILE 2332.691 −1.445 24.086 1.00 1.05 1SG 1905 ATOM 1905 CG2 ILE 233 1.267−1.989 23.903 1.00 1.05 1SG 1906 ATOM 1906 CG1 ILE 233 3.410 −0.96922.823 1.00 1.05 1SG 1907 ATOM 1907 CD1 ILE 233 4.919 −1.071 22.969 1.001.05 1SG 1908 ATOM 1908 C ILE 233 3.993 −0.162 25.776 1.00 1.05 1SG 1909ATOM 1909 O ILE 233 4.282 −0.724 26.831 1.00 1.05 1SG 1910 ATOM 1910 NLYS 234 4.873 0.671 25.187 1.00 0.84 1SG 1911 ATOM 1911 CA LYS 234 6.0510.862 25.979 1.00 0.84 1SG 1912 ATOM 1912 CB LYS 234 7.370 1.231 25.2811.00 0.84 1SG 1913 ATOM 1913 CG LYS 234 8.156 0.038 24.729 1.00 0.84 1SG1914 ATOM 1914 CD LYS 234 9.464 0.458 24.051 1.00 0.84 1SG 1915 ATOM1915 CE LYS 234 10.449 −0.695 23.816 1.00 0.84 1SG 1916 ATOM 1916 NZ LYS234 11.762 −0.183 23.349 1.00 0.84 1SG 1917 ATOM 1917 C LYS 234 5.7371.931 26.960 1.00 0.84 1SG 1918 ATOM 1918 O LYS 234 4.845 1.724 27.7751.00 0.84 1SG 1919 ATOM 1919 N SER 235 6.433 3.092 26.882 1.00 0.79 1SG1920 ATOM 1920 CA SER 235 6.329 4.151 27.855 1.00 0.79 1SG 1921 ATOM1921 CB SER 235 7.577 5.039 27.984 1.00 0.79 1SG 1922 ATOM 1922 OG SER235 8.512 4.452 28.875 1.00 0.79 1SG 1923 ATOM 1923 C SER 235 5.1975.075 27.559 1.00 0.79 1SG 1924 ATOM 1924 O SER 235 4.076 4.645 27.2851.00 0.79 1SG 1925 ATOM 1925 N ASN 236 5.504 6.394 27.643 1.00 0.77 1SG1926 ATOM 1926 CA ASN 236 4.582 7.469 27.398 1.00 0.77 1SG 1927 ATOM1927 CB ASN 236 5.318 8.811 27.252 1.00 0.77 1SG 1928 ATOM 1928 CG ASN236 4.291 9.921 27.316 1.00 0.77 1SG 1929 ATOM 1929 OD1 ASN 236 4.40510.831 28.136 1.00 0.77 1SG 1930 ATOM 1930 ND2 ASN 236 3.266 9.84526.426 1.00 0.77 1SG 1931 ATOM 1931 C ASN 236 3.998 7.097 26.086 1.000.77 1SG 1932 ATOM 1932 O ASN 236 2.804 7.227 25.822 1.00 0.77 1SG 1933ATOM 1933 N ALA 237 4.896 6.629 25.218 1.00 0.69 1SG 1934 ATOM 1934 CAALA 237 4.512 5.917 24.056 1.00 0.69 1SG 1935 ATOM 1935 CB ALA 237 4.4666.698 22.744 1.00 0.69 1SG 1936 ATOM 1936 C ALA 237 5.589 4.918 23.9831.00 0.69 1SG 1937 ATOM 1937 O ALA 237 6.573 5.043 24.711 1.00 0.69 1SG1938 ATOM 1938 N GLU 238 5.414 3.871 23.168 1.00 0.73 1SG 1939 ATOM 1939CA GLU 238 6.495 2.945 23.067 1.00 0.73 1SG 1940 ATOM 1940 CB GLU 2386.212 1.849 22.021 1.00 0.73 1SG 1941 ATOM 1941 CG GLU 238 7.133 0.62422.039 1.00 0.73 1SG 1942 ATOM 1942 CD GLU 238 8.444 0.899 21.314 1.000.73 1SG 1943 ATOM 1943 OE1 GLU 238 8.585 1.993 20.711 1.00 0.73 1SG1944 ATOM 1944 OE2 GLU 238 9.328 0.003 21.344 1.00 0.73 1SG 1945 ATOM1945 C GLU 238 7.595 3.775 22.533 1.00 0.73 1SG 1946 ATOM 1946 O GLU 2388.726 3.785 23.017 1.00 0.73 1SG 1947 ATOM 1947 N MET 239 7.194 4.54621.525 1.00 0.62 1SG 1948 ATOM 1948 CA MET 239 7.998 5.476 20.821 1.000.62 1SG 1949 ATOM 1949 CB MET 239 9.038 4.856 19.870 1.00 0.62 1SG 1950ATOM 1950 CG MET 239 10.226 4.187 20.561 1.00 0.62 1SG 1951 ATOM 1951 SDMET 239 11.442 3.485 19.405 1.00 0.62 1SG 1952 ATOM 1952 CE MET 23912.320 2.483 20.638 1.00 0.62 1SG 1953 ATOM 1953 C MET 239 7.001 6.14419.962 1.00 0.62 1SG 1954 ATOM 1954 O MET 239 5.907 6.481 20.407 1.000.62 1SG 1955 ATOM 1955 N VAL 240 7.367 6.357 18.694 1.00 0.52 1SG 1956ATOM 1956 CA VAL 240 6.408 6.904 17.799 1.00 0.52 1SG 1957 ATOM 1957 CBVAL 240 7.033 7.695 16.689 1.00 0.52 1SG 1958 ATOM 1958 CG1 VAL 2405.920 8.236 15.780 1.00 0.52 1SG 1959 ATOM 1959 CG2 VAL 240 7.918 8.78717.309 1.00 0.52 1SG 1960 ATOM 1960 C VAL 240 5.702 5.736 17.197 1.000.52 1SG 1961 ATOM 1961 O VAL 240 6.327 4.774 16.753 1.00 0.52 1SG 1962ATOM 1962 N GLN 241 4.358 5.769 17.224 1.00 0.54 1SG 1963 ATOM 1963 CAGLN 241 3.595 4.713 16.635 1.00 0.54 1SG 1964 ATOM 1964 CB GLN 241 2.0784.854 16.875 1.00 0.54 1SG 1965 ATOM 1965 CG GLN 241 1.443 6.070 16.1991.00 0.54 1SG 1966 ATOM 1966 CD GLN 241 1.013 5.652 14.801 1.00 0.54 1SG1967 ATOM 1967 OE1 GLN 241 0.581 6.456 13.982 1.00 0.54 1SG 1968 ATOM1968 NE2 GLN 241 1.122 4.333 14.506 1.00 0.54 1SG 1969 ATOM 1969 C GLN241 3.860 4.857 15.183 1.00 0.54 1SG 1970 ATOM 1970 O GLN 241 3.9153.882 14.434 1.00 0.54 1SG 1971 ATOM 1971 N ALA 242 4.032 6.122 14.7611.00 0.53 1SG 1972 ATOM 1972 CA ALA 242 4.304 6.407 13.390 1.00 0.53 1SG1973 ATOM 1973 CB ALA 242 3.785 7.784 12.950 1.00 0.53 1SG 1974 ATOM1974 C ALA 242 5.784 6.408 13.207 1.00 0.53 1SG 1975 ATOM 1975 O ALA 2426.552 6.162 14.136 1.00 0.53 1SG 1976 ATOM 1976 N LEU 243 6.223 6.65111.962 1.00 0.74 1SG 1977 ATOM 1977 CA LEU 243 7.627 6.686 11.703 1.000.74 1SG 1978 ATOM 1978 CB LEU 243 8.139 5.462 10.916 1.00 0.74 1SG 1979ATOM 1979 CG LEU 243 7.402 5.184 9.590 1.00 0.74 1SG 1980 ATOM 1980 CD2LEU 243 7.647 3.745 9.112 1.00 0.74 1SG 1981 ATOM 1981 CD1 LEU 243 7.7196.232 8.511 1.00 0.74 1SG 1982 ATOM 1982 C LEU 243 7.892 7.918 10.9141.00 0.74 1SG 1983 ATOM 1983 O LEU 243 7.009 8 426 10.224 1.00 0.74 1SG1984 ATOM 1984 N LYS 244 9.127 8.434 11.019 1.00 0.97 1SG 1985 ATOM 1985CA LYS 244 9.490 9.625 10.323 1.00 0.97 1SG 1986 ATOM 1986 CB LYS 24410.875 10.139 10.763 1.00 0.97 1SG 1987 ATOM 1987 CG LYS 244 11.17211.612 10.466 1.00 0.97 1SG 1988 ATOM 1988 CD LYS 244 11.229 11.9618.983 1.00 0.97 1SG 1989 ATOM 1989 CE LYS 244 11.830 13.338 8.697 1.000.97 1SG 1990 ATOM 1990 NZ LYS 244 11.949 13.538 7.234 1.00 0.97 1SG1991 ATOM 1991 C LYS 244 9.523 9.269 8.878 1.00 0.97 1SG 1992 ATOM 1992O LYS 244 9.865 8.149 8.504 1.00 0.97 1SG 1993 ATOM 1993 N MET 245 9.12310 225 8.028 1.00 1.00 1SG 1994 ATOM 1994 CA MET 245 9.054 10.017 6.6171.00 1.00 1SG 1995 ATOM 1995 CB MET 245 8.392 11.200 5.900 1.00 1.00 1SG1996 ATOM 1996 CG MET 245 8.986 12.547 6.310 1.00 1.00 1SG 1997 ATOM1997 SD MET 245 8.538 13.112 7.981 1.00 1.00 1SG 1998 ATOM 1998 CE MET245 9.359 14.725 7.826 1.00 1.00 1SG 1999 ATOM 1999 C MET 245 10.4229.816 6.048 1.00 1.00 1SG 2000 ATOM 2000 O MET 245 10.601 8.987 5.1581.00 1.00 1SG 2001 ATOM 2001 N LEU 246 11.426 10.566 6.542 1.00 0.74 1SG2002 ATOM 2002 CA LEU 246 12.743 10.477 5.979 1.00 0.74 1SG 2003 ATOM2003 CB LEU 246 13.279 9.047 5.750 1.00 0.74 1SG 2004 ATOM 2004 CG LEU246 13.723 8.301 7.023 1.00 0.74 1SG 2005 ATOM 2005 CD2 LEU 246 14.5337.043 6.670 1.00 0.74 1SG 2006 ATOM 2006 CD1 LEU 246 12.545 8.004 7.9581.00 0.74 1SG 2007 ATOM 2007 C LEU 246 12.668 11.149 4.655 1.00 0.74 1SG2008 ATOM 2008 O LEU 246 12.993 12.327 4.515 1.00 0.74 1SG 2009 ATOM2009 N ASN 247 12.212 10.392 3.645 1.00 0.37 1SG 2010 ATOM 2010 CA ASN247 12.076 10.908 2.322 1.00 0.37 1SG 2011 ATOM 2011 CB ASN 247 11.5399.868 1.326 1.00 0.37 1SG 2012 ATOM 2012 CG ASN 247 12.625 8.822 1.1181.00 0.37 1SG 2013 ATOM 2013 OD1 ASN 247 13.799 9.069 1.388 1.00 0.371SG 2014 ATOM 2014 ND2 ASN 247 12.227 7.623 0.614 1.00 0.37 1SG 2015ATOM 2015 C ASN 247 11.098 12.032 2.382 1.00 0.37 1SG 2016 ATOM 2016 OASN 247 11.166 12.951 1.567 1.00 0.37 1SG 2017 ATOM 2017 N GLY 24810.150 11.986 3.343 1.00 0.30 1SG 2018 ATOM 2018 CA GLY 248 9.186 13.0463.410 1.00 0.30 1SG 2019 ATOM 2019 C GLY 248 9.825 14.239 4.049 1.000.30 1SG 2020 ATOM 2020 O GLY 248 9.240 14.889 4.915 1.00 0.30 1SG 2021ATOM 2021 N ARG 249 11.049 14.575 3.611 1.00 0.40 1SG 2022 ATOM 2022 CAARG 249 11.713 15.726 4.134 1.00 0.40 1SG 2023 ATOM 2023 CB ARG 24913.142 15.895 3.588 1.00 0.40 1SG 2024 ATOM 2024 CG ARG 249 14.10014.810 4.086 1.00 0.40 1SG 2025 ATOM 2025 CD ARG 249 14.918 15.223 5.3121.00 0.40 1SG 2026 ATOM 2026 NE ARG 249 15.978 16.164 4.852 1.00 0.401SG 2027 ATOM 2027 CZ ARG 249 17.192 15.672 4.466 1.00 0.40 1SG 2028ATOM 2028 NH1 ARG 249 17.428 14.329 4.514 1.00 0.40 1SG 2029 ATOM 2029NH2 ARG 249 18.173 16.514 4.032 1.00 0.40 1SG 2030 ATOM 2030 C ARG 24910.908 16.903 3.699 1.00 0.40 1SG 2031 ATOM 2031 O ARG 249 10.712 17.8524.456 1.00 0.40 1SG 2032 ATOM 2032 N ASN 250 10.399 16.851 2.454 1.000.43 1SG 2033 ATOM 2033 CA ASN 250 9.635 17.949 1.947 1.00 0.43 1SG 2034ATOM 2034 CB ASN 250 9.775 18.146 0.427 1.00 0.43 1SG 2035 ATOM 2035 CGASN 250 11.207 18.574 0.132 1.00 0.43 1SG 2036 ATOM 2036 OD1 ASN 25011.749 19.471 0.775 1.00 0.43 1SG 2037 ATOM 2037 ND2 ASN 250 11.84317.907 −0.868 1.00 0.43 1SG 2038 ATOM 2038 C ASN 250 8.197 17.673 2.2371.00 0.43 1SG 2039 ATOM 2039 O ASN 250 7.685 16.588 1.960 1.00 0.43 1SG2040 ATOM 2040 N SER 251 7.519 18.669 2.836 1.00 0.70 1SG 2041 ATOM 2041CA SER 251 6.133 18.560 3.176 1.00 0.70 1SG 2042 ATOM 2042 CB SER 2515.903 18.035 4.605 1.00 0.70 1SG 2043 ATOM 2043 OG SER 251 4.517 17.8434.846 1.00 0.70 1SG 2044 ATOM 2044 C SER 251 5.588 19.952 3.089 1.000.70 1SG 2045 ATOM 2045 O SER 251 6.250 20.849 2.569 1.00 0.70 1SG 2046ATOM 2046 N MET 252 4.347 20.170 3.567 1.00 1.01 1SG 2047 ATOM 2047 CAMET 252 3.784 21.487 3.494 1.00 1.01 1SG 2048 ATOM 2048 CB MET 252 2.34121.567 4.024 1.00 1.01 1SG 2049 ATOM 2049 CG MET 252 2.214 21.299 5.5251.00 1.01 1SG 2050 ATOM 2050 SD MET 252 2.485 19.568 6.012 1.00 1.01 1SG2051 ATOM 2051 CE MET 252 2.399 19.895 7.794 1.00 1.01 1SG 2052 ATOM2052 C MET 252 4 618 22.399 4.331 1.00 1.01 1SG 2053 ATOM 2053 O MET 2524.992 23.486 3.894 1.00 1.01 1SG 2054 ATOM 2054 N GLU 253 4.961 21.9665.558 1.00 0.86 1SG 2055 ATOM 2055 CA GLU 253 5.725 22.821 6.411 1.000.86 1SG 2056 ATOM 2056 CB GLU 253 5.572 22.525 7.915 1.00 0.86 1SG 2057ATOM 2057 CG GLU 253 6.055 21.137 8.331 1.00 0.86 1SG 2058 ATOM 2058 CDGLU 253 5.894 21.031 9.841 1.00 0.86 1SG 2059 ATOM 2059 OE1 GLU 2535.402 22.018 10.452 1.00 0.86 1SG 2060 ATOM 2060 OE2 GLU 253 6.26219.966 10.403 1.00 0.86 1SG 2061 ATOM 2061 C GLU 253 7 165 22.670 6.0611.00 0.86 1SG 2062 ATOM 2062 O GLU 253 7.526 21.943 5.136 1.00 0.86 1SG2063 ATOM 2063 N SER 254 8.028 23.388 6.805 1.00 0.54 1SG 2064 ATOM 2064CA SER 254 9.435 23.385 6.541 1.00 0.54 1SG 2065 ATOM 2065 CB SER 25410.190 24 535 7.224 1.00 0.54 1SG 2066 ATOM 2066 OG SER 254 11.57224.466 6.911 1.00 0.54 1SG 2067 ATOM 2067 C SER 254 10.037 22.098 7.0121.00 0.54 1SG 2068 ATOM 2068 O SER 254 9.506 21.413 7.885 1.00 0.54 1SG2069 ATOM 2069 N GLU 255 11.179 21.754 6.389 1.00 0.38 1SG 2070 ATOM2070 CA GLU 255 11.968 20.577 6.610 1.00 0.38 1SG 2071 ATOM 2071 CB GLU255 13.058 20.404 5.540 1.00 0.38 1SG 2072 ATOM 2072 CG GLU 255 12.50120.134 4.139 1.00 0.38 1SG 2073 ATOM 2073 CD GLU 255 13.674 19.996 3.1781.00 0.38 1SG 2074 ATOM 2074 OE1 GLU 255 14.534 20.917 3.160 1.00 0.381SG 2075 ATOM 2075 OE2 GLU 255 13.727 18.968 2.450 1.00 0.38 1SG 2076ATOM 2076 C GLU 255 12.652 20.636 7.941 1.00 0.38 1SG 2077 ATOM 2077 OGLU 255 12.934 19.601 8.542 1.00 0.38 1SG 2078 ATOM 2078 N VAL 25612.946 21.851 8.441 1.00 0.39 1SG 2079 ATOM 2079 CA VAL 256 13.74421.951 9.628 1.00 0.39 1SG 2080 ATOM 2080 CB VAL 256 14.050 23.37310.044 1.00 0.39 1SG 2081 ATOM 2081 CG1 VAL 256 12.763 24.205 10.1571.00 0.39 1SG 2082 ATOM 2082 CG2 VAL 256 14.854 23.318 11.352 1.00 0.391SG 2083 ATOM 2083 C VAL 256 13.165 21.176 10.778 1.00 0.39 1SG 2084ATOM 2084 O VAL 256 13.938 20.461 11.414 1.00 0.39 1SG 2085 ATOM 2085 NPRO 257 11.903 21.208 11.128 1.00 0.32 1SG 2086 ATOM 2086 CA PRO 25711.439 20.447 12.253 1.00 0.32 1SG 2087 ATOM 2087 CD PRO 257 10.83221.906 10.433 1.00 0.32 1SG 2088 ATOM 2088 CB PRO 257 9.954 20.79812.406 1.00 0.32 1SG 2089 ATOM 2089 CG PRO 257 9.534 21.324 11.018 1.000.32 1SG 2090 ATOM 2090 C PRO 257 11.736 18.979 12.105 1.00 0.32 1SG2091 ATOM 2091 O PRO 257 12.021 18.365 13.131 1.00 0.32 1SG 2092 ATOM2092 N PRO 258 11.658 18.348 10.966 1.00 0.35 1SG 2093 ATOM 2093 CA PRO258 12.053 16.970 10.939 1.00 0.35 1SG 2094 ATOM 2094 CD PRO 258 10.63718.629 9.973 1.00 0.35 1SG 2095 ATOM 2095 CB PRO 258 11.347 16.337 9.7361.00 0.35 1SG 2096 ATOM 2096 CG PRO 258 10.818 17.528 8.920 1.00 0.351SG 2097 ATOM 2097 C PRO 258 13.540 16.820 10.902 1.00 0.35 1SG 2098ATOM 2098 O PRO 258 14.044 15.783 11.329 1.00 0.35 1SG 2099 ATOM 2099 NLYS 259 14.251 17.834 10.375 1.00 0.52 1SG 2100 ATOM 2100 CA LYS 25915.668 17.753 10.159 1.00 0.52 1SG 2101 ATOM 2101 CB LYS 259 16.20418.876 9.255 1.00 0.52 1SG 2102 ATOM 2102 CG LYS 259 15.802 18.750 7.7851.00 0.52 1SG 2103 ATOM 2103 CD LYS 259 16.123 20.002 6.965 1.00 0.521SG 2104 ATOM 2104 CE LYS 259 15.945 19.816 5.458 1.00 0.52 1SG 2105ATOM 2105 NZ LYS 259 16.977 18.901 4.939 1.00 0.52 1SG 2106 ATOM 2106 CLYS 259 16.503 17.795 11.403 1.00 0.52 1SG 2107 ATOM 2107 O LYS 25917.428 16.997 11.547 1.00 0.52 1SG 2108 ATOM 2108 N HIS 260 16.20418.698 12.355 1.00 0.64 1SG 2109 ATOM 2109 CA HIS 260 17.198 18.91413.370 1.00 0.64 1SG 2110 ATOM 2110 ND1 HIS 260 19.371 21.390 12.6991.00 0.64 1SG 2111 ATOM 2111 CG HIS 260 18.005 21.231 12.776 1.00 0.641SG 2112 ATOM 2112 CB HIS 260 17.323 20.383 13.810 1.00 0.64 1SG 2113ATOM 2113 NE2 HIS 260 18.499 22.585 11.039 1.00 0.64 1SG 2114 ATOM 2114CD2 HIS 260 17.489 21.967 11.755 1.00 0.64 1SG 2115 ATOM 2115 CE1 HIS260 19.611 22.208 11.643 1.00 0.64 1SG 2116 ATOM 2116 C HIS 260 17.05518.077 14.595 1.00 0.64 1SG 2117 ATOM 2117 O HIS 260 16.021 17.47214.877 1.00 0.64 1SG 2118 ATOM 2118 N LYS 261 18.184 18.023 15.334 1.000.79 1SG 2119 ATOM 2119 CA LYS 261 18.335 17.349 16.587 1.00 0.79 1SG2120 ATOM 2120 CB LYS 261 19.794 17.324 17.074 1.00 0.79 1SG 2121 ATOM2121 CG LYS 261 20.719 16.457 16.219 1.00 0.79 1SG 2122 ATOM 2122 CD LYS261 20.360 14.970 16.241 1.00 0.79 1SG 2123 ATOM 2123 CE LYS 261 20.69614.288 17.568 1.00 0.79 1SG 2124 ATOM 2124 NZ LYS 261 22.152 14.36117.820 1.00 0.79 1SG 2125 ATOM 2125 C LYS 261 17.557 18.128 17.592 1.000.79 1SG 2126 ATOM 2126 O LYS 261 16.946 17.560 18.496 1.00 0.79 1SG2127 ATOM 2127 N GLU 262 17.584 19.469 17.472 1.00 0.88 1SG 2128 ATOM2128 CA GLU 262 16.817 20.262 18.380 1.00 0.88 1SG 2129 ATOM 2129 CB GLU262 16.952 21.773 18.131 1.00 0.88 1SG 2130 ATOM 2130 CG GLU 262 16.52522.212 16.729 1.00 0.88 1SG 2131 ATOM 2131 CD GLU 262 16.713 23.71916.634 1.00 0.88 1SG 2132 ATOM 2132 OE1 GLU 262 17.074 24.336 17.6701.00 0.88 1SG 2133 ATOM 2133 OE2 GLU 262 16.495 24.273 15.523 1.00 0.881SG 2134 ATOM 2134 C GLU 262 15.405 19.867 18.133 1.00 0.88 1SG 2135ATOM 2135 O GLU 262 14.650 19.585 19.062 1.00 0.88 1SG 2136 ATOM 2136 NTHR 263 15.022 19.822 16.844 1.00 0.94 1SG 2137 ATOM 2137 CA THR 26313.720 19.355 16.494 1.00 0.94 1SG 2138 ATOM 2138 CB THR 263 13.32419.737 15.102 1.00 0.94 1SG 2139 ATOM 2139 OG1 THR 263 14.237 19.19114.162 1.00 0.94 1SG 2140 ATOM 2140 CG2 THR 263 13.307 21.271 14.9961.00 0.94 1SG 2141 ATOM 2141 C THR 263 13.832 17.872 16.603 1.00 0.941SG 2142 ATOM 2142 O THR 263 14.831 17.379 17.120 1.00 0.94 1SG 2143ATOM 2143 N ARG 264 12.843 17.081 16.152 1.00 0.93 1SG 2144 ATOM 2144 CAARG 264 13.129 15.703 16.420 1.00 0.93 1SG 2145 ATOM 2145 CB ARG 26412.980 15.360 17.911 1.00 0.93 1SG 2146 ATOM 2146 CG ARG 264 11.56715.614 18.446 1.00 0.93 1SG 2147 ATOM 2147 CD ARG 264 11.320 17.07018.848 1.00 0.93 1SG 2148 ATOM 2148 NE ARG 264 9.917 17.175 19.344 1.000.93 1SG 2149 ATOM 2149 CZ ARG 264 8.914 17.537 18.492 1.00 0.93 1SG2150 ATOM 2150 NH1 ARG 264 9.195 17.816 17.185 1.00 0.93 1SG 2151 ATOM2151 NH2 ARG 264 7.631 17.629 18.949 1.00 0.93 1SG 2152 ATOM 2152 C ARG264 12.193 14.797 15.700 1.00 0.93 1SG 2153 ATOM 2153 O ARG 264 11.86913.730 16.221 1.00 0.93 1SG 2154 ATOM 2154 N TRP 265 11.724 15.17114.498 1.00 0.87 1SG 2155 ATOM 2155 CA TRP 265 10.871 14.233 13.833 1.000.87 1SG 2156 ATOM 2156 CB TRP 265 10.402 14.727 12.453 1.00 0.87 1SG2157 ATOM 2157 CG TRP 265 9.409 15.864 12.477 1.00 0.87 1SG 2158 ATOM2158 CD2 TRP 265 8.070 15.770 11.965 1.00 0.87 1SG 2159 ATOM 2159 CD1TRP 265 9.569 17.149 12.905 1.00 0.87 1SG 2160 ATOM 2160 NE1 TRP 2658.412 17.861 12.697 1.00 0.87 1SG 2161 ATOM 2161 CE2 TRP 265 7.48217.025 12.117 1.00 0.87 1SG 2162 ATOM 2162 CE3 TRP 265 7.391 14.72611.407 1.00 0.87 1SG 2163 ATOM 2163 CZ2 TRP 265 6.198 17.255 11.713 1.000.87 1SG 2164 ATOM 2164 CZ3 TRP 265 6.094 14.959 11.007 1.00 0.87 1SG2165 ATOM 2165 CH2 TRP 265 5.510 16.199 11.157 1.00 0.87 1SG 2166 ATOM2166 C TRP 265 11.697 13.014 13.586 1.00 0.87 1SG 2167 ATOM 2167 O TRP265 11.371 11.915 14.033 1.00 0.87 1SG 2168 ATOM 2168 N LYS 266 12.82113.206 12.874 1.00 1.04 1SG 2169 ATOM 2169 CA LYS 266 13.740 12.14612.599 1.00 1.04 1SG 2170 ATOM 2170 CB LYS 266 14.785 12.540 11.543 1.001.04 1SG 2171 ATOM 2171 CG LYS 266 15.691 13.689 11.991 1.00 1.04 1SG2172 ATOM 2172 CD LYS 266 16.862 13.955 11.043 1.00 1.04 1SG 2173 ATOM2173 CE LYS 266 17.886 12.821 10.997 1.00 1.04 1SG 2174 ATOM 2174 NZ LYS266 18.971 13.160 10.051 1.00 1.04 1SG 2175 ATOM 2175 C LYS 266 14.47211.831 13.863 1.00 1.04 1SG 2176 ATOM 2176 O LYS 266 14.732 10.67114.173 1.00 1.04 1SG 2177 ATOM 2177 N TYR 267 14.773 12.895 14.635 1.001.18 1SG 2178 ATOM 2178 CA TYR 267 15.609 12.894 15.803 1.00 1.18 1SG2179 ATOM 2179 CB TYR 267 14.935 12.669 17.162 1.00 1.18 1SG 2180 ATOM2180 CG TYR 267 16.034 13.021 18.107 1.00 1.18 1SG 2181 ATOM 2181 CD1TYR 267 16.261 14.339 18.432 1.00 1.18 1SG 2182 ATOM 2182 CD2 TYR 26716.853 12.054 18.642 1.00 1.18 1SG 2183 ATOM 2183 CE1 TYR 267 17.27814.690 19.289 1.00 1.18 1SG 2184 ATOM 2184 CE2 TYR 267 17.871 12.40219.499 1.00 1.18 1SG 2185 ATOM 2185 CZ TYR 267 18.086 13.718 19.825 1.001.18 1SG 2186 ATOM 2186 OH TYR 267 19.133 14.069 20.704 1.00 1.18 1SG2187 ATOM 2187 C TYR 267 16.687 11.883 15.639 1.00 1.18 1SG 2188 ATOM2188 O TYR 267 16.539 10.720 16.021 1.00 1.18 1SG 2189 ATOM 2189 N HIS268 17.810 12.345 15.054 1.00 1.03 1SG 2190 ATOM 2190 CA HIS 268 18.93211.513 14.756 1.00 1.03 1SG 2191 ATOM 2191 ND1 HIS 268 22.139 10.89413.994 1.00 1.03 1SG 2192 ATOM 2192 CG HIS 268 21.020 11.293 13.298 1.001.03 1SG 2193 ATOM 2193 CB HIS 268 19.961 12.207 13.843 1.00 1.03 1SG2194 ATOM 2194 NE2 HIS 268 22.272 9.947 11.986 1.00 1.03 1SG 2195 ATOM2195 CD2 HIS 268 21.117 10.705 12.074 1.00 1.03 1SG 2196 ATOM 2196 CE1HIS 268 22.853 10.092 13.164 1.00 1.03 1SG 2197 ATOM 2197 C HIS 26819.613 11.171 16.036 1.00 1.03 1SG 2198 ATOM 2198 O HIS 268 20.59011.803 16.432 1.00 1.03 1SG 2199 ATOM 2199 N PHE 269 19.086 10.14216.717 1.00 0.91 1SG 2200 ATOM 2200 CA PHE 269 19.668 9.625 17.915 1.000.91 1SG 2201 ATOM 2201 CB PHE 269 18.684 9.602 19.101 1.00 0.91 1SG2202 ATOM 2202 CG PHE 269 19.429 9.247 20.338 1.00 0.91 1SG 2203 ATOM2203 CD1 PHE 269 20.368 10.095 20.880 1.00 0.91 1SG 2204 ATOM 2204 CD2PHE 269 19.152 8.080 20.989 1.00 0.91 1SG 2205 ATOM 2205 CE1 PHE 26921.061 9.780 22.026 1.00 0.91 1SG 2206 ATOM 2206 CE2 PHE 269 19.8487.778 22.127 1.00 0.91 1SG 2207 ATOM 2207 CZ PHE 269 20.805 8.598 22.6631.00 0.91 1SG 2208 ATOM 2208 C PHE 269 20.000 8.233 17.508 1.00 0.91 1SG2209 ATOM 2209 O PHE 269 20.457 8.031 16.383 1.00 0.91 1SG 2210 ATOM2210 N GLU 270 19.836 7.239 18.397 1.00 0.79 1SG 2211 ATOM 2211 CA GLU270 20.050 5.908 17.929 1.00 0.79 1SG 2212 ATOM 2212 CB GLU 270 19.7864.844 19.006 1.00 0.79 1SG 2213 ATOM 2213 CG GLU 270 20.157 3.427 18.5631.00 0.79 1SG 2214 ATOM 2214 CD GLU 270 21.677 3.331 18.532 1.00 0.791SG 2215 ATOM 2215 OE1 GLU 270 22.337 4.404 18.526 1.00 0.79 1SG 2216ATOM 2216 OE2 GLU 270 22.197 2.183 18.512 1.00 0.79 1SG 2217 ATOM 2217 CGLU 270 19.031 5.748 16.855 1.00 0.79 1SG 2218 ATOM 2218 O GLU 27019.378 5.587 15.687 1.00 0.79 1SG 2219 ATOM 2219 N VAL 271 17.739 5.85517.235 1.00 0.48 1SG 2220 ATOM 2220 CA VAL 271 16.679 5.836 16.271 1.000.48 1SG 2221 ATOM 2221 CB VAL 271 16.262 4.467 15.804 1.00 0.48 1SG2222 ATOM 2222 CG1 VAL 271 15.081 4.647 14.834 1.00 0.48 1SG 2223 ATOM2223 CG2 VAL 271 17.452 3.716 15.186 1.00 0.48 1SG 2224 ATOM 2224 C VAL271 15.456 6.387 16.934 1.00 0.48 1SG 2225 ATOM 2225 O VAL 271 14.8095.685 17.709 1.00 0.48 1SG 2226 ATOM 2226 N VAL 272 15.105 7.663 16.6771.00 0.62 1SG 2227 ATOM 2227 CA VAL 272 13.838 8.107 17.179 1.00 0.621SG 2228 ATOM 2228 CB VAL 272 13.810 9.562 17.542 1.00 0.62 1SG 2229ATOM 2229 CG1 VAL 272 12.397 9.923 18.032 1.00 0.62 1SG 2230 ATOM 2230CG2 VAL 272 14.914 9.829 18.577 1.00 0.62 1SG 2231 ATOM 2231 C VAL 27212.979 7.933 15.988 1.00 0.62 1SG 2232 ATOM 2232 O VAL 272 12.368 8.87815.493 1.00 0.62 1SG 2233 ATOM 2233 N ARG 273 12.888 6.684 15.504 1.000.88 1SG 2234 ATOM 2234 CA ARG 273 12.227 6.570 14.247 1.00 0.88 1SG2235 ATOM 2235 CB ARG 273 13.111 6.986 13.058 1.00 0.88 1SG 2236 ATOM2236 CG ARG 273 13.600 8.429 13.086 1.00 0.88 1SG 2237 ATOM 2237 CD ARG273 14.474 8.803 11.887 1.00 0.88 1SG 2238 ATOM 2238 NE ARG 273 15.7157.981 11.946 1.00 0.88 1SG 2239 ATOM 2239 CZ ARG 273 16.456 7.789 10.8151.00 0.88 1SG 2240 ATOM 2240 NH1 ARG 273 16.046 8.335 9.633 1.00 0.881SG 2241 ATOM 2241 NH2 ARG 273 17.603 7.052 10.863 1.00 0.88 1SG 2242ATOM 2242 C ARG 273 11.913 5.148 13.958 1.00 0.88 1SG 2243 ATOM 2243 OARG 273 11.137 4.514 14.669 1.00 0.88 1SG 2244 ATOM 2244 N ASP 27412.577 4.649 12.887 1.00 0.73 1SG 2245 ATOM 2245 CA ASP 274 12.405 3.38312.230 1.00 0.73 1SG 2246 ATOM 2246 CB ASP 274 13.517 3.073 11.212 1.000.73 1SG 2247 ATOM 2247 CG ASP 274 13.352 4.013 10.027 1.00 0.73 1SG2248 ATOM 2248 OD1 ASP 274 12.324 4.739 9.985 1.00 0.73 1SG 2249 ATOM2249 OD2 ASP 274 14.250 4.011 9.144 1.00 0.73 1SG 2250 ATOM 2250 C ASP274 12.401 2.286 13.226 1.00 0.73 1SG 2251 ATOM 2251 O ASP 274 11.6841.300 13.056 1.00 0.73 1SG 2252 ATOM 2252 N THR 275 13.195 2.389 14.3021.00 0.70 1SG 2253 ATOM 2253 CA THR 275 13.058 1.334 15.259 1.00 0.701SG 2254 ATOM 2254 CB THR 275 14.269 1.168 16.134 1.00 0.70 1SG 2255ATOM 2255 OG1 THR 275 14.117 0.027 16.966 1.00 0.70 1SG 2256 ATOM 2256CG2 THR 275 14.473 2.437 16.978 1.00 0.70 1SG 2257 ATOM 2257 C THR 27511.867 1.663 16.117 1.00 0.70 1SG 2258 ATOM 2258 O THR 275 11.910 1.54317.341 1.00 0.70 1SG 2259 ATOM 2259 N LEU 276 10.749 2.062 15.469 1.000.80 1SG 2260 ATOM 2260 CA LEU 276 9.533 2.423 16.128 1.00 0.80 1SG 2261ATOM 2261 CB LEU 276 8.328 2.570 15.175 1.00 0.80 1SG 2262 ATOM 2262 CGLEU 276 8.469 3.510 13.964 1.00 0.80 1SG 2263 ATOM 2263 CD2 LEU 2767.121 3.644 13.236 1.00 0.80 1SG 2264 ATOM 2264 CD1 LEU 276 9.556 3.02512.996 1.00 0.80 1SG 2265 ATOM 2265 C LEU 276 9.174 1.199 16.869 1.000.80 1SG 2266 ATOM 2266 O LEU 276 9.527 0.988 18.027 1.00 0.80 1SG 2267ATOM 2267 N HIS 277 8.436 0.354 16.141 1.00 0.77 1SG 2268 ATOM 2268 CAHIS 277 8.011 −0.923 16.591 1.00 0.77 1SG 2269 ATOM 2269 ND1 HIS 2775.323 0.169 18.180 1.00 0.77 1SG 2270 ATOM 2270 CG HIS 277 5.662 −0.02616.860 1.00 0.77 1SG 2271 ATOM 2271 CB HIS 277 6.517 −1.147 16.346 1.000.77 1SG 2272 ATOM 2272 NE2 HIS 277 4.359 1.810 17.029 1.00 0.77 1SG2273 ATOM 2273 CD2 HIS 277 5.065 0.986 16.171 1.00 0.77 1SG 2274 ATOM2274 CE1 HIS 277 4.543 1.279 18.225 1.00 0.77 1SG 2275 ATOM 2275 C HIS277 8.726 −1.856 15.667 1.00 0.77 1SG 2276 ATOM 2276 O HIS 277 8.904−1.538 14.493 1.00 0.77 1SG 2277 ATOM 2277 N LEU 278 9.169 −3.023 16.1651.00 0.86 1SG 2278 ATOM 2278 CA LEU 278 9.903 −3.917 15.319 1.00 0.861SG 2279 ATOM 2279 CB LEU 278 11.338 −4.170 15.845 1.00 0.86 1SG 2280ATOM 2280 CG LEU 278 12.273 −5.088 15.017 1.00 0.86 1SG 2281 ATOM 2281CD2 LEU 278 11.715 −6.504 14.793 1.00 0.86 1SG 2282 ATOM 2282 CD1 LEU278 13.661 −5.156 15.675 1.00 0.86 1SG 2283 ATOM 2283 C LEU 278 9.140−5.195 15.313 1.00 0.86 1SG 2284 ATOM 2284 O LEU 278 8.610 −5.617 16.3391.00 0.86 1SG 2285 ATOM 2285 N THR 279 9.049 −5.839 14.136 1.00 1.01 1SG2286 ATOM 2286 CA THR 279 8.334 −7.073 14.082 1.00 1.01 1SG 2287 ATOM2287 CB THR 279 8.014 −7.513 12.672 1.00 1.01 1SG 2288 ATOM 2288 OG1 THR279 7.307 −8.744 12.693 1.00 1.01 1SG 2289 ATOM 2289 CG2 THR 279 9.295−7.618 11.828 1.00 1.01 1SG 2290 ATOM 2290 C THR 279 9.161 −8.101 14.7841.00 1.01 1SG 2291 ATOM 2291 O THR 279 9.993 −8.789 14.195 1.00 1.01 1SG2292 ATOM 2292 N ASN 280 8.955 −8.207 16.108 1.00 1.10 1SG 2293 ATOM2293 CA ASN 280 9.691 −9.162 16.877 1.00 1.10 1SG 2294 ATOM 2294 CB ASN280 11.206 −8.893 16.901 1.00 1.10 1SG 2295 ATOM 2295 CG ASN 280 11.431−7.553 17.587 1.00 1.10 1SG 2296 ATOM 2296 OD1 ASN 280 10.536 −6.71017.642 1.00 1.10 1SG 2297 ATOM 2297 ND2 ASN 280 12.664 −7.347 18.1211.00 1.10 1SG 2298 ATOM 2298 C ASN 280 9.202 −9.043 18.279 1.00 1.10 1SG2299 ATOM 2299 O ASN 280 8.137 −8.484 18.534 1.00 1.10 1SG 2300 ATOM2300 N LYS 281 9.978 −9.590 19.232 1.00 1.14 1SG 2301 ATOM 2301 CA LYS281 9.598 −9.505 20.608 1.00 1.14 1SG 2302 ATOM 2302 CB LYS 281 10.005−10.752 21.413 1.00 1.14 1SG 2303 ATOM 2303 CG LYS 281 9.420 −12.06120.875 1.00 1.14 1SG 2304 ATOM 2304 CD LYS 281 7.896 −12.159 20.952 1.001.14 1SG 2305 ATOM 2305 CE LYS 281 7.393 −12.772 22.260 1.00 1.14 1SG2306 ATOM 2306 NZ LYS 281 5.921 −12.916 22.223 1.00 1.14 1SG 2307 ATOM2307 C LYS 281 10.375 −8.365 21.178 1.00 1.14 1SG 2308 ATOM 2308 O LYS281 11.449 −8.568 21.741 1.00 1.14 1SG 2309 ATOM 2309 N LYS 282 9.860−7.127 21.047 1.00 1.05 1SG 2310 ATOM 2310 CA LYS 282 10.609 −6.02921.580 1.00 1.05 1SG 2311 ATOM 2311 CB LYS 282 12.056 −5.981 21.059 1.001.05 1SG 2312 ATOM 2312 CG LYS 282 12.969 −5.052 21.862 1.00 1.05 1SG2313 ATOM 2313 CD LYS 282 14.458 −5.304 21.609 1.00 1.05 1SG 2314 ATOM2314 CE LYS 282 14.951 −6.643 22.163 1.00 1.05 1SG 2315 ATOM 2315 NZ LYS282 16.359 −6.870 21.767 1.00 1.05 1SG 2316 ATOM 2316 C LYS 282 9.928−4.758 21.182 1.00 1.05 1SG 2317 ATOM 2317 O LYS 282 8.952 −4.340 21.8031.00 1.05 1SG 2318 ATOM 2318 N LYS 283 10.431 −4.114 20.111 1.00 0.771SG 2319 ATOM 2319 CA LYS 283 9.898 −2.861 19.674 1.00 0.77 1SG 2320ATOM 2320 CB LYS 283 10.625 −2.279 18.450 1.00 0.77 1SG 2321 ATOM 2321CG LYS 283 12.096 −1.927 18.682 1.00 0.77 1SG 2322 ATOM 2322 CD LYS 28313.012 −3.146 18.805 1.00 0.77 1SG 2323 ATOM 2323 CE LYS 283 14.490−2.785 18.963 1.00 0.77 1SG 2324 ATOM 2324 NZ LYS 283 14.711 −2.15320.282 1.00 0.77 1SG 2325 ATOM 2325 C LYS 283 8.464 −3.073 19.323 1.000.77 1SG 2326 ATOM 2326 O LYS 283 7.647 −2.172 19.512 1.00 0.77 1SG 2327ATOM 2327 N ASP 284 8.132 −4.270 18.793 1.00 0.40 1SG 2328 ATOM 2328 CAASP 284 6.782 −4.614 18.442 1.00 0.40 1SG 2329 ATOM 2329 CB ASP 2846.603 −6.115 18.137 1.00 0.40 1SG 2330 ATOM 2330 CG ASP 284 5.189 −6.38717.633 1.00 0.40 1SG 2331 ATOM 2331 OD1 ASP 284 4.367 −5.436 17.580 1.000.40 1SG 2332 ATOM 2332 OD2 ASP 284 4.912 −7.568 17.294 1.00 0.40 1SG2333 ATOM 2333 C ASP 284 5.928 −4.288 19.620 1.00 0.40 1SG 2334 ATOM2334 O ASP 284 6.242 −4.636 20.757 1.00 0.40 1SG 2335 ATOM 2335 N PRO285 4.870 −3.577 19.377 1.00 0.24 1SG 2336 ATOM 2336 CA PRO 285 3.988−3.206 20.437 1.00 0.24 1SG 2337 ATOM 2337 CD PRO 285 4.740 −2.71618.219 1.00 0.24 1SG 2338 ATOM 2338 CB PRO 285 3.145 −2.043 19.909 1.000.24 1SG 2339 ATOM 2339 CG PRO 285 3.348 −2.087 18.382 1.00 0.24 1SG2340 ATOM 2340 C PRO 285 3.205 −4.409 20.792 1.00 0.24 1SG 2341 ATOM2341 O PRO 285 2.817 −5.143 19.887 1.00 0.24 1SG 2342 ATOM 2342 N PRO286 2.972 −4.645 22.041 1.00 0.32 1SG 2343 ATOM 2343 CA PRO 286 2.184−5.793 22.342 1.00 0.32 1SG 2344 ATOM 2344 CD PRO 286 3.998 −4.42723.045 1.00 0.32 1SG 2345 ATOM 2345 CB PRO 286 2.553 −6.222 23.765 1.000.32 1SG 2346 ATOM 2346 CG PRO 286 3.419 −5.074 24.311 1.00 0.32 1SG2347 ATOM 2347 C PRO 286 0.761 −5.430 22.139 1.00 0.32 1SG 2348 ATOM2348 O PRO 286 0.425 −4.249 22.229 1.00 0.32 1SG 2349 ATOM 2349 N PRO287 −0.053 −6.385 21.825 1.00 0.51 1SG 2350 ATOM 2350 CA PRO 287 −1.439−6.077 21.681 1.00 0.51 1SG 2351 ATOM 2351 CD PRO 287 0.354 −7.48020.963 1.00 0.51 1SG 2352 ATOM 2352 CB PRO 287 −2.032 −7.140 20.759 1.000.51 1SG 2353 ATOM 2353 CG PRO 287 −0.955 −8.237 20.691 1.00 0.51 1SG2354 ATOM 2354 C PRO 287 −2.038 −6.066 23.035 1.00 0.51 1SG 2355 ATOM2355 O PRO 287 −1.706 −6.932 23.841 1.00 0.51 1SG 2356 ATOM 2356 N TYR288 −2.915 −5.102 23.328 1.00 0.64 1SG 2357 ATOM 2357 CA TYR 288 −3.517−5.184 24.611 1.00 0.64 1SG 2358 ATOM 2358 CB TYR 288 −2.985 −4.17225.642 1.00 0.64 1SG 2359 ATOM 2359 CG TYR 288 −1.664 −4.716 26.086 1.000.64 1SG 2360 ATOM 2360 CD1 TYR 288 −0.503 −4.445 25.395 1.00 0.64 1SG2361 ATOM 2361 CD2 TYR 288 −1.595 −5.523 27.201 1.00 0.64 1SG 2362 ATOM2362 CE1 TYR 288 0.702 −4.963 25.813 1.00 0.64 1SG 2363 ATOM 2363 CE2TYR 288 −0.394 −6.045 27.625 1.00 0.64 1SG 2364 ATOM 2364 CZ TYR 2880.759 −5.764 26.929 1.00 0.64 1SG 2365 ATOM 2365 OH TYR 288 1.997 −6.29427.355 1.00 0.64 1SG 2366 ATOM 2366 C TYR 288 −4.978 −5.048 24.425 1.000.64 1SG 2367 ATOM 2367 O TYR 288 −5.461 −4.044 23.903 1.00 0.64 1SG2368 ATOM 2368 N ASN 289 −5.712 −6.101 24.833 1.00 0.62 1SG 2369 ATOM2369 CA ASN 289 −7.132 −6.070 24.706 1.00 0.62 1SG 2370 ATOM 2370 CB ASN289 −7.838 −7.266 25.376 1.00 0.62 1SG 2371 ATOM 2371 CG ASN 289 −7.449−8.565 24.688 1.00 0.62 1SG 2372 ATOM 2372 OD1 ASN 289 −7.100 −9.54025.352 1.00 0.62 1SG 2373 ATOM 2373 ND2 ASN 289 −7.522 −8.584 23.3301.00 0.62 1SG 2374 ATOM 2374 C ASN 289 −7.533 −4.892 25.506 1.00 0.621SG 2375 ATOM 2375 O ASN 289 −8.350 −4.073 25.089 1.00 0.62 1SG 2376ATOM 2376 N LEU 290 −6.913 −4.776 26.690 1.00 0.54 1SG 2377 ATOM 2377 CALEU 290 −7.241 −3.710 27.570 1.00 0.54 1SG 2378 ATOM 2378 CB LEU 290−7.878 −4.212 28.879 1.00 0.54 1SG 2379 ATOM 2379 CG LEU 290 −9.296−4.780 28.653 1.00 0.54 1SG 2380 ATOM 2380 CD2 LEU 290 −9.963 −5.15929.979 1.00 0.54 1SG 2381 ATOM 2381 CD1 LEU 290 −9.302 −5.940 27.6471.00 0.54 1SG 2382 ATOM 2382 C LEU 290 −5.979 −2.971 27.852 1.00 0.541SG 2383 ATOM 2383 O LEU 290 −4.879 −3.513 27.747 1.00 0.54 1SG 2384ATOM 2384 N THR 291 −6.118 −1.682 28.202 1.00 0.61 1SG 2385 ATOM 2385 CATHR 291 −4.967 −0.863 28.410 1.00 0.61 1SG 2386 ATOM 2336 CB THR 291−4.670 0.051 27.255 1.00 0.61 1SG 2387 ATOM 2387 OG1 THR 291 −5.7101.003 27.095 1.00 0.61 1SG 2388 ATOM 2388 CG2 THR 291 −4.521 −0.79725.979 1.00 0.61 1SG 2389 ATOM 2389 C THR 291 −5.225 −0.005 29.605 1.000.61 1SG 2390 ATOM 2390 O THR 291 −5.849 −0.427 30.576 1.00 0.61 1SG2391 ATOM 2391 N MET 292 −4.710 1.237 29.555 1.00 0.96 1SG 2392 ATOM2392 CA MET 292 −4.819 2.157 30.649 1.00 0.96 1SG 2393 ATOM 2393 CB MET292 −4.172 3.517 30.329 1.00 0.96 1SG 2394 ATOM 2394 CG MET 292 −4.2714.527 31.474 1.00 0.96 1SG 2395 ATOM 2395 SD MET 292 −3.528 6.146 31.1221.00 0.96 1SG 2396 ATOM 2396 CE MET 292 −1.844 5.681 31.604 1.00 0.961SG 2397 ATOM 2397 C MET 292 −6.260 2.406 30.933 1.00 0.96 1SG 2398 ATOM2398 O MET 292 −6.697 2.381 32.083 1.00 0.96 1SG 2399 ATOM 2399 N PHE293 −7.052 2.658 29.880 1.00 1.23 1SG 2400 ATOM 2400 CA PHE 293 −8.4442.894 30.102 1.00 1.23 1SG 2401 ATOM 2401 CB PHE 293 −9.120 1.794 30.9601.00 1.23 1SG 2402 ATOM 2402 CG PHE 293 −10.597 1.809 30.722 1.00 1.231SG 2403 ATOM 2403 CD1 PHE 293 −11.124 1.173 29.621 1.00 1.23 1SG 2404ATOM 2404 CD2 PHE 293 −11.469 2.419 31.594 1.00 1.23 1SG 2405 ATOM 2405CE1 PHE 293 −12.478 1.171 29.377 1.00 1.23 1SG 2406 ATOM 2406 CE2 PHE293 −12.821 2.426 31.363 1.00 1.23 1SG 2407 ATOM 2407 CZ PHE 293 −13.3271.807 30.248 1.00 1.23 1SG 2408 ATOM 2408 C PHE 293 −8.595 4.252 30.7281.00 1.23 1SG 2409 ATOM 2409 O PHE 293 −7.920 5.205 30.348 1.00 1.23 1SG2410 ATOM 2410 N THR 294 −9.478 4.379 31.733 1.00 1.14 1SG 2411 ATOM2411 CA THR 294 −9.806 5.647 32.317 1.00 1.14 1SG 2412 ATOM 2412 CB THR294 −11.272 5.754 32.608 1.00 1.14 1SG 2413 ATOM 2413 OG1 THR 294−11.671 4.752 33.530 1.00 1.14 1SG 2414 ATOM 2414 CG2 THR 294 −12.0175.555 31.278 1.00 1.14 1SG 2415 ATOM 2415 C THR 294 −9.021 5.883 33.5701.00 1.14 1SG 2416 ATOM 2416 O THR 294 −8.014 5.230 33.829 1.00 1.14 1SG2417 ATOM 2417 N GLY 295 −9.446 6.875 34.380 1.00 0.80 1SG 2418 ATOM2418 CA GLY 295 −8.721 7.163 35.584 1.00 0.80 1SG 2419 ATOM 2419 C GLY295 −9.619 7.961 36.466 1.00 0.80 1SG 2420 ATOM 2420 O GLY 295 −10.0109.074 36.113 1.00 0.80 1SG 2421 ATOM 2421 N ASN 296 −9.946 7.414 37.6541.00 0.51 1SG 2422 ATOM 2422 CA ASN 296 −10.857 8.058 38.557 1.00 0.511SG 2423 ATOM 2423 CB ASN 296 −10.844 7.425 39.963 1.00 0.51 1SG 2424ATOM 2424 CG ASN 296 −11.168 5.939 39.891 1.00 0.51 1SG 2425 ATOM 2425OD1 ASN 296 −10.575 5.115 40.586 1.00 0.51 1SG 2426 ATOM 2426 ND2 ASN296 −12.150 5.576 39.027 1.00 0.51 1SG 2427 ATOM 2427 C ASN 296 −10.3349.431 38.810 1.00 0.51 1SG 2428 ATOM 2428 O ASN 296 −10.990 10.43738.559 1.00 0.51 1SG 2429 ATOM 2429 N ALA 297 −9.126 9.482 39.370 1.000.52 1SG 2430 ATOM 2430 CA ALA 297 −8.463 10.701 39.675 1.00 0.52 1SG2431 ATOM 2431 CB ALA 297 −7.554 10.524 40.874 1.00 0.52 1SG 2432 ATOM2432 C ALA 297 −7.705 11.222 38.489 1.00 0.52 1SG 2433 ATOM 2433 O ALA297 −7.389 12.402 38.427 1.00 0.52 1SG 2434 ATOM 2434 N TYR 298 −7.41710.350 37.504 1.00 0.62 1SG 2435 ATOM 2435 CA TYR 298 −6.500 10.67336.449 1.00 0.62 1SG 2436 ATOM 2436 CB TYR 298 −6.462 9.645 35.317 1.000.62 1SG 2437 ATOM 2437 CG TYR 298 −5.481 8.606 35.710 1.00 0.62 1SG2438 ATOM 2438 CD1 TYR 298 −4.159 8.815 35.400 1.00 0.62 1SG 2439 ATOM2439 CD2 TYR 298 −5.837 7.455 36.369 1.00 0.62 1SG 2440 ATOM 2440 CE1TYR 298 −3.193 7.905 35.736 1.00 0.62 1SG 2441 ATOM 2441 CE2 TYR 298−4.871 6.533 36.709 1.00 0.62 1SG 2442 ATOM 2442 CZ TYR 298 −3.549 6.75636.395 1.00 0.62 1SG 2443 ATOM 2443 OH TYR 298 −2.559 5.816 36.744 1.000.62 1SG 2444 ATOM 2444 C TYR 298 −6.697 11.982 35.768 1.00 0.62 1SG2445 ATOM 2445 O TYR 298 −5.826 12.834 35.893 1.00 0.62 1SG 2446 ATOM2446 N ILE 299 −7.804 12.249 35.051 1.00 0.59 1SG 2447 ATOM 2447 CA ILE299 −7.691 13.494 34.339 1.00 0.59 1SG 2448 ATOM 2448 CB ILE 299 −7.56413.336 32.856 1.00 0.59 1SG 2449 ATOM 2449 CG2 ILE 299 −7.431 14.74732.260 1.00 0.59 1SG 2450 ATOM 2450 CG1 ILE 299 −6.368 12.428 32.5181.00 0.59 1SG 2451 ATOM 2451 CD1 ILE 299 −6.342 11.977 31.057 1.00 0.591SG 2452 ATOM 2452 C ILE 299 −8.860 14.376 34.607 1.00 0.59 1SG 2453ATOM 2453 O ILE 299 −10.007 13.929 34.619 1.00 0.59 1SG 2454 ATOM 2454 NVAL 300 −8.515 15.668 34.799 1.00 0.62 1SG 2455 ATOM 2455 CA VAL 300−9.281 16.836 35.132 1.00 0.62 1SG 2456 ATOM 2456 CB VAL 300 −10.79216.709 35.269 1.00 0.62 1SG 2457 ATOM 2457 CG1 VAL 300 −11.254 15.66536.307 1.00 0.62 1SG 2458 ATOM 2458 CG2 VAL 300 −11.308 18.130 35.5731.00 0.62 1SG 2459 ATOM 2459 C VAL 300 −8.627 17.317 36.378 1.00 0.621SG 2460 ATOM 2460 O VAL 300 −7.887 18.300 36.362 1.00 0. 62 1SG 2461ATOM 2461 N ALA 301 −8.912 16.639 37.500 1.00 0.68 1SG 2462 ATOM 2462 CAALA 301 −8.186 16.859 38.706 1.00 0.68 1SG 2463 ATOM 2463 CB ALA 301−9.091 17.116 39.923 1.00 0.68 1SG 2464 ATOM 2464 C ALA 301 −7.47515.557 38.913 1.00 0.68 1SG 2465 ATOM 2465 O ALA 301 −8.006 14.64539.547 1.00 0.68 1SG 2466 ATOM 2466 N SER 302 −6.266 15.440 38.325 1.000.82 1SG 2467 ATOM 2467 CA SER 302 −5.444 14.267 38.377 1.00 0.82 1SG2468 ATOM 2468 CB SER 302 −4.208 14.342 37.464 1.00 0.82 1SG 2469 ATOM2469 OG SER 302 −3.405 15.473 37.759 1.00 0.82 1SG 2470 ATOM 2470 C SER302 −4.961 14.103 39.771 1.00 0.82 1SG 2471 ATOM 2471 O SER 302 −3.80614.390 40.070 1.00 0.82 1SG 2472 ATOM 2472 N ARG 303 −5.857 13.65740.663 1.00 0.91 1SG 2473 ATOM 2473 CA ARG 303 −5.588 13.475 42.057 1.000.91 1SG 2474 ATOM 2474 CB ARG 303 −6.895 13.126 42.804 1.00 0.91 1SG2475 ATOM 2475 CG ARG 303 −6.843 13.254 44.326 1.00 0.91 1SG 2476 ATOM2476 CD ARG 303 −7.071 14.687 44.815 1.00 0.91 1SG 2477 ATOM 2477 NE ARG303 −8.464 15.087 44.447 1.00 0.91 1SG 2478 ATOM 2478 CZ ARG 303 −9.52014.692 45.217 1.00 0.91 1SG 2479 ATOM 2479 NH1 ARG 303 −9.320 13.81546.243 1.00 0.91 1SG 2480 ATOM 2480 NH2 ARG 303 −10.776 15.159 44.9521.00 0.91 1SG 2481 ATOM 2481 C ARG 303 −4.633 12.337 42.287 1.00 0.911SG 2482 ATOM 2482 O ARG 303 −3.598 12.471 42.936 1.00 0.91 1SG 2483ATOM 2483 N ASP 304 −4.986 11.176 41.726 1.00 0.60 1SG 2484 ATOM 2484 CAASP 304 −4.390 9.897 41.955 1.00 0.60 1SG 2485 ATOM 2485 CB ASP 304−5.249 8.764 41.357 1.00 0.60 1SG 2486 ATOM 2486 CG ASP 304 −4.826 7.45341.978 1.00 0.60 1SG 2487 ATOM 2487 OD1 ASP 304 −3.952 7.486 42.883 1.000.60 1SG 2488 ATOM 2488 OD2 ASP 304 −5.373 6.398 41.560 1.00 0.60 1SG2489 ATOM 2489 C ASP 304 −3.027 9.767 41.382 1.00 0.60 1SG 2490 ATOM2490 O ASP 304 −2.081 9.450 42.094 1.00 0.60 1SG 2491 ATOM 2491 N PHE305 −2.854 10.031 40.079 1.00 0.35 1SG 2492 ATOM 2492 CA PHE 305 −1.5469.740 39.583 1.00 0.35 1SG 2493 ATOM 2493 CB PHE 305 −1.418 9.688 38.0581.00 0.35 1SG 2494 ATOM 2494 CG PHE 305 −0.157 8.915 37.889 1.00 0.351SG 2495 ATOM 2495 CD1 PHE 305 −0.191 7.538 37.943 1.00 0.35 1SG 2496ATOM 2496 CD2 PHE 305 1.050 9.548 37.705 1.00 0.35 1SG 2497 ATOM 2497CE1 PHE 305 0.959 6.799 37.807 1.00 0.35 1SG 2498 ATOM 2498 CE2 PHE 3052.204 8.814 37.566 1.00 0.35 1SG 2499 ATOM 2499 CZ PHE 305 2.159 7.44137.618 1.00 0.35 1SG 2500 ATOM 2500 C PHE 305 −0.578 10.737 40.115 1.000.35 1SG 2501 ATOM 2501 O PHE 305 0.569 10.403 40.407 1.00 0.35 1SG 2502ATOM 2502 N VAL 306 −1.025 11.994 40.275 1.00 0.40 1SG 2503 ATOM 2503 CAVAL 306 −0.112 13.002 40.711 1.00 0.40 1SG 2504 ATOM 2504 CB VAL 306−0.712 14.368 40.868 1.00 0.40 1SG 2505 ATOM 2505 CG1 VAL 306 −1.17614.883 39.495 1.00 0.40 1SG 2506 ATOM 2506 CG2 VAL 306 −1.805 14.30341.950 1.00 0.40 1SG 2507 ATOM 2507 C VAL 306 0.423 12.616 42.040 1.000.40 1SG 2508 ATOM 2508 O VAL 306 1.576 12.914 42.346 1.00 0.40 1SG 2509ATOM 2509 N GLN 307 −0.395 11.943 42.867 1.00 0.44 1SG 2510 ATOM 2510 CAGLN 307 0.088 11.616 44.176 1.00 0.44 1SG 2511 ATOM 2511 CB GLN 307−0.877 10.791 45.050 1.00 0.44 1SG 2512 ATOM 2512 CG GLN 307 −1.0089.334 44.600 1.00 0.44 1SG 2513 ATOM 2513 CD GLN 307 −2.029 8.638 45.4831.00 0.44 1SG 2514 ATOM 2514 OE1 GLN 307 −2.677 9.267 46.317 1.00 0.441SG 2515 ATOM 2515 NE2 GLN 307 −2.178 7.299 45.297 1.00 0.44 1SG 2516ATOM 2516 C GLN 307 1.297 10.761 44.003 1.00 0.44 1SG 2517 ATOM 2517 OGLN 307 2.265 10.899 44.743 1.00 0.44 1SG 2518 ATOM 2518 N HIS 308 1.2839.863 43.000 1.00 0.44 1SG 2519 ATOM 2519 CA HIS 308 2.401 8.977 42.8371.00 0.44 1SG 2520 ATOM 2520 ND1 HIS 308 4.581 7.430 40.882 1.00 0.441SG 2521 ATOM 2521 CG HIS 308 3.395 7.079 41.485 1.00 0.44 1SG 2522 ATOM2522 CB HIS 308 2.232 8.008 41.653 1.00 0.44 1SG 2523 ATOM 2523 NE2 HIS308 4.788 5.307 41.504 1.00 0.44 1SG 2524 ATOM 2524 CD2 HIS 308 3.5395.780 41.859 1.00 0.44 1SG 2525 ATOM 2525 CE1 HIS 308 5.378 6.334 40.9201.00 0.44 1SG 2526 ATOM 2526 C HIS 308 3.651 9.765 42.581 1.00 0.44 1SG2527 ATOM 2527 O HIS 308 4.674 9.550 43.232 1.00 0.44 1SG 2528 ATOM 2528N VAL 309 3.603 10.716 41.631 1.00 0.46 1SG 2529 ATOM 2529 CA VAL 3094.798 11.447 41.311 1.00 0.46 1SG 2530 ATOM 2530 CB VAL 309 4.643 12.32840.107 1.00 0.46 1SG 2531 ATOM 2531 CG1 VAL 309 4.580 11.422 38.868 1.000.46 1SG 2532 ATOM 2532 CG2 VAL 309 3.372 13.175 40.282 1.00 0.46 1SG2533 ATOM 2533 C VAL 309 5.250 12.267 42.480 1.00 0.46 1SG 2534 ATOM2534 O VAL 309 6.438 12.298 42.794 1.00 0.46 1SG 2535 ATOM 2535 N LEU310 4.323 12.552 43.170 1.00 0.61 1SG 2536 ATOM 2536 CA LEU 310 4.71813.752 44.294 1.00 0.61 1SG 2537 ATOM 2537 CB LEU 310 3.575 14.59944.892 1.00 0.61 1SG 2538 ATOM 2538 CG LEU 310 3.152 15.826 44.055 1.000.61 1SG 2539 ATOM 2539 CD2 LEU 310 2.616 15.432 42.672 1.00 0.61 1SG2540 ATOM 2540 CD1 LEU 310 4.285 16.860 43.979 1.00 0.61 1SG 2541 ATOM2541 C LEU 310 5.228 12.865 45.388 1.00 0.61 1SG 2542 ATOM 2542 O LEU310 6.165 13.225 46.098 1.00 0.61 1SG 2543 ATOM 2543 N LYS 311 4.62111.676 45.544 1.00 0.78 1SG 2544 ATOM 2544 CA LYS 311 4.915 10.79346.638 1.00 0.78 1SG 2545 ATOM 2545 CB LYS 311 4.060 9.507 46.614 1.000.78 1SG 2546 ATOM 2546 CG LYS 311 4.129 8.657 47.891 1.00 0.78 1SG 2547ATOM 2547 CD LYS 311 5.501 8.045 48.189 1.00 0.78 1SG 2548 ATOM 2548 CELYS 311 5.803 6.780 47.380 1.00 0.78 1SG 2549 ATOM 2549 NZ LYS 311 7.1936.332 47.629 1.00 0.78 1SG 2550 ATOM 2550 C LYS 311 6.352 10.386 46.6191.00 0.78 1SG 2551 ATOM 2551 O LYS 311 7.013 10.445 47.654 1.00 0.78 1SG2552 ATOM 2552 N ASN 312 6.888 9.973 45.453 1.00 0.63 1SG 2553 ATOM 2553CA ASN 312 8.258 9.546 45.441 1.00 0.63 1SG 2554 ATOM 2554 CB ASN 3128.718 9.006 44.079 1.00 0.63 1SG 2555 ATOM 2555 CG ASN 312 8.433 10.06843.047 1.00 0.63 1SG 2556 ATOM 2556 OD1 ASN 312 9.003 11.160 43.064 1.000.63 1SG 2557 ATOM 2557 ND2 ASN 312 7.489 9.718 42.132 1.00 0.63 1SG2558 ATOM 2558 C ASN 312 9.099 10.693 45.902 1.00 0.63 1SG 2559 ATOM2559 O ASN 312 8.706 11.848 45.747 1.00 0.63 1SG 2560 ATOM 2560 N PRO313 10.238 10.378 46.482 1.00 0.40 1SG 2561 ATOM 2561 CA PRO 313 11.05111.351 47.164 1.00 0.40 1SG 2562 ATOM 2562 CD PRO 313 11.042 9.26945.994 1.00 0.40 1SG 2563 ATOM 2563 CB PRO 313 12.403 10.682 47.402 1.000.40 1SG 2564 ATOM 2564 CG PRO 313 12.504 9.674 46.247 1.00 0.40 1SG2565 ATOM 2565 C PRO 313 11.199 12.657 46.470 1.00 0.40 1SG 2566 ATOM2566 O PRO 313 11.990 12.767 45.532 1.00 0.40 1SG 2567 ATOM 2567 N LYS314 10.424 13.650 46.946 1.00 0.42 1SG 2568 ATOM 2568 CA LYS 314 10.49414.989 46.460 1.00 0.42 1SG 2569 ATOM 2569 CB LYS 314 9.283 15.83346.890 1.00 0.42 1SG 2570 ATOM 2570 CG LYS 314 9.078 15.850 48.402 1.000.42 1SG 2571 ATOM 2571 CD LYS 314 8.025 16.853 48.874 1.00 0.42 1SG2572 ATOM 2572 CE LYS 314 8.511 18.304 48.896 1.00 0.42 1SG 2573 ATOM2573 NZ LYS 314 7.428 19.201 49.361 1.00 0.42 1SG 2574 ATOM 2574 C LYS314 11.707 15.570 47.079 1.00 0.42 1SG 2575 ATOM 2575 O LYS 314 12.52616.195 46.412 1.00 0.42 1SG 2576 ATOM 2576 N SER 315 11.870 15.31648.388 1.00 0.52 1SG 2577 ATOM 2577 CA SER 315 12.975 15.842 49.123 1.000.52 1SG 2578 ATOM 2578 CB SER 315 12.976 15.400 50.596 1.00 0.52 1SG2579 ATOM 2579 OG SER 315 14.094 15.962 51.267 1.00 0.52 1SG 2580 ATOM2580 C SER 315 14.210 15.315 48.488 1.00 0.52 1SG 2581 ATOM 2581 O SER315 15.191 16.037 48.314 1.00 0.52 1SG 2582 ATOM 2582 N GLN 316 14.19814.023 48.117 1.00 0.66 1SG 2583 ATOM 2583 CA GLN 316 15.357 13.47947.487 1.00 0.66 1SG 2584 ATOM 2584 CB GLN 316 15.510 11.958 47.670 1.000.66 1SG 2585 ATOM 2585 CG GLN 316 16.757 11.398 46.985 1.00 0.66 1SG2586 ATOM 2586 CD GLN 316 16.799 9.897 47.232 1.00 0.66 1SG 2587 ATOM2587 OE1 GLN 316 17.748 9.216 46.846 1.00 0.66 1SG 2588 ATOM 2588 NE2GLN 316 15.743 9.366 47.906 1.00 0.66 1SG 2589 ATOM 2589 C GLN 31615.218 13.728 46.020 1.00 0.66 1SG 2590 ATOM 2590 O GLN 316 15.16512.789 45.226 1.00 0.66 1SG 2591 ATOM 2591 N GLN 317 15.145 15.01045.617 1.00 0.78 1SG 2592 ATOM 2592 CA GLN 317 15.076 15.297 44.215 1.000.78 1SG 2593 ATOM 2593 CB GLN 317 14.254 16.556 43.857 1.00 0.78 1SG2594 ATOM 2594 CG GLN 317 14.872 17.891 44.288 1.00 0.78 1SG 2595 ATOM2595 CD GLN 317 14.774 18.068 45.795 1.00 0.78 1SG 2596 ATOM 2596 OE1GLN 317 13.722 18.415 46.330 1.00 0.78 1SG 2597 ATOM 2597 NE2 GLN 31715.915 17.839 46.499 1.00 0.78 1SG 2598 ATOM 2598 C GLN 317 16.48915.565 43.805 1.00 0.78 1SG 2599 ATOM 2599 O GLN 317 17.167 16.39444.408 1.00 0.78 1SG 2600 ATOM 2600 N LEU 318 17.001 14.835 42.794 1.000.79 1SG 2601 ATOM 2601 CA LEU 318 18.359 15.086 42.401 1.00 0.79 1SG2602 ATOM 2602 CB LEU 318 19.298 13.896 42.669 1.00 0.79 1SG 2603 ATOM2603 CG LEU 318 19.461 13.558 44.163 1.00 0.79 1SG 2604 ATOM 2604 CD2LEU 318 20.539 12.482 44.376 1.00 0.79 1SG 2605 ATOM 2605 CD1 LEU 31818.115 13.173 44.798 1.00 0.79 1SG 2606 ATOM 2606 C LEU 318 18.38815.334 40.925 1.00 0.79 1SG 2607 ATOM 2607 O LEU 318 18.222 14.40740.135 1.00 0.79 1SG 2608 ATOM 2608 N ILE 319 18.560 16.606 40.512 1.000.72 1SG 2609 ATOM 2609 CA ILE 319 18.642 16.912 39.113 1.00 0.72 1SG2610 ATOM 2610 CB ILE 319 18.402 18.384 38.841 1.00 0.72 1SG 2611 ATOM2611 CG2 ILE 319 19.513 19.211 39.512 1.00 0.72 1SG 2612 ATOM 2612 CG1ILE 319 18.203 18.676 37.340 1.00 0.72 1SG 2613 ATOM 2613 CD1 ILE 31919.434 18.463 36.459 1.00 0.72 1SG 2614 ATOM 2614 C ILE 319 19.97616.486 38.565 1.00 0.72 1SG 2615 ATOM 2615 O ILE 319 20.051 15.78937.553 1.00 0.72 1SG 2616 ATOM 2616 N GLU 320 21.069 16.881 39.248 1.000.46 1SG 2617 ATOM 2617 CA GLU 320 22.407 16.647 38.784 1.00 0.46 1SG2618 ATOM 2618 CB GLU 320 23.465 17.381 39.628 1.00 0.46 1SG 2619 ATOM2619 CG GLU 320 24.898 17.170 39.133 1.00 0.46 1SG 2620 ATOM 2620 CD GLU320 25.073 17.950 37.836 1.00 0.46 1SG 2621 ATOM 2621 OE1 GLU 320 24.34318.959 37.647 1.00 0.46 1SG 2622 ATOM 2622 OE2 GLU 320 25.940 17.54537.017 1.00 0.46 1SG 2623 ATOM 2623 C GLU 320 22.728 15.194 38.829 1.000.46 1SG 2624 ATOM 2624 O GLU 320 23.342 14.657 37.909 1.00 0.46 1SG2625 ATOM 2625 N TRP 321 22.303 14.511 39.903 1.00 0.19 1SG 2626 ATOM2626 CA TRP 321 22.658 13.137 40.092 1.00 0.19 1SG 2627 ATOM 2627 CB TRP321 22.123 12.576 41.417 1.00 0.19 1SG 2628 ATOM 2628 CG TRP 321 22.81613.158 42.626 1.00 0.19 1SG 2629 ATOM 2629 CD2 TRP 321 23.907 12.52043.306 1.00 0.19 1SG 2630 ATOM 2630 CD1 TRP 321 22.577 14.326 43.2901.00 0.19 1SG 2631 ATOM 2631 NE1 TRP 321 23.454 14.457 44.341 1.00 0.191SG 2632 ATOM 2632 CE2 TRP 321 24.279 13.351 44.362 1.00 0.19 1SG 2633ATOM 2633 CE3 TRP 321 24.547 11.337 43.069 1.00 0.19 1SG 2634 ATOM 2634CZ2 TRP 321 25.302 13.011 45.200 1.00 0.19 1SG 2635 ATOM 2635 CZ3 TRP321 25.578 10.997 43.917 1.00 0.19 1SG 2636 ATOM 2636 CH2 TRP 321 25.94811.818 44.961 1.00 0.19 1SG 2637 ATOM 2637 C TRP 321 22.110 12.31538.971 1.00 0.19 1SG 2638 ATOM 2638 O TRP 321 22.782 11.413 38.473 1.000.19 1SG 2639 ATOM 2639 N VAL 322 20.879 12.614 38.524 1.00 0.15 1SG2640 ATOM 2640 CA VAL 322 20.300 11.804 37.497 1.00 0.15 1SG 2641 ATOM2641 CB VAL 322 18.923 12.263 37.119 1.00 0.15 1SG 2642 ATOM 2642 CG1VAL 322 18.385 11.348 36.009 1.00 0.15 1SG 2643 ATOM 2643 CG2 VAL 32218.066 12.269 38.390 1.00 0.15 1SG 2644 ATOM 2644 C VAL 322 21.17711.893 36.282 1.00 0.15 1SG 2645 ATOM 2645 O VAL 322 21.583 10.87035.732 1.00 0.15 1SG 2646 ATOM 2646 N LYS 323 21.525 13.120 35.852 1.000.33 1SG 2647 ATOM 2647 CA LYS 323 22.341 13.253 34.680 1.00 0.33 1SG2648 ATOM 2648 CB LYS 323 22.566 14.704 34.226 1.00 0.33 1SG 2649 ATOM2649 CG LYS 323 23.440 14.775 32.972 1.00 0.33 1SG 2650 ATOM 2650 CD LYS323 23.460 16.135 32.275 1.00 0.33 1SG 2651 ATOM 2651 CE LYS 323 24.44716.198 31.107 1.00 0.33 1SG 2652 ATOM 2652 NZ LYS 323 24.407 17.53430.474 1.00 0.33 1SG 2653 ATOM 2653 C LYS 323 23.687 12.677 34.947 1.000.33 1SG 2654 ATOM 2654 O LYS 323 24.234 11.967 34.106 1.00 0.33 1SG2655 ATOM 2655 N ASP 324 24.256 12.964 36.132 1.00 0.49 1SG 2656 ATOM2656 CA ASP 324 25.578 12.497 36.426 1.00 0.49 1SG 2657 ATOM 2657 CB ASP324 26.214 13.183 37.650 1.00 0.49 1SG 2658 ATOM 2658 CG ASP 324 27.69612.839 37.669 1.00 0.49 1SG 2659 ATOM 2659 OD1 ASP 324 28.114 11.98336.844 1.00 0.49 1SG 2660 ATOM 2660 OD2 ASP 324 28.430 13.427 38.5081.00 0.49 1SG 2661 ATOM 2661 C ASP 324 25.493 11.035 36.693 1.00 0.491SG 2662 ATOM 2662 O ASP 324 25.405 10.596 37.838 1.00 0.49 1SG 2663ATOM 2663 N THR 325 25.505 10.243 35.609 1.00 0.73 1SG 2664 ATOM 2664 CATHR 325 25.434 8.821 35.700 1.00 0.73 1SG 2665 ATOM 2665 CB THR 32525.467 8.173 34.349 1.00 0.73 1SG 2666 ATOM 2666 OG1 THR 325 24.3258.536 33.586 1.00 0.73 1SG 2667 ATOM 2667 CG2 THR 325 25.565 6.65234.529 1.00 0.73 1SG 2668 ATOM 2668 C THR 325 26.643 8.340 36.428 1.000.73 1SG 2669 ATOM 2669 O THR 325 26.538 7.553 37.369 1.00 0.73 1SG 2670ATOM 2670 N TYR 326 27.830 8.825 36.018 1.00 1.11 1SG 2671 ATOM 2671 CATYR 326 29.033 8.338 36.621 1.00 1.11 1SG 2672 ATOM 2672 CB TYR 32630.319 8.825 35.933 1.00 1.11 1SG 2673 ATOM 2673 CG TYR 326 31.459 8.16336.630 1.00 1.11 1SG 2674 ATOM 2674 CD1 TYR 326 31.994 8.694 37.781 1.001.11 1SG 2675 ATOM 2675 CD2 TYR 326 31.991 6.998 36.127 1.00 1.11 1SG2676 ATOM 2676 CE1 TYR 326 33.043 8.072 38.417 1.00 1.11 1SG 2677 ATOM2677 CE2 TYR 326 33.040 6.371 36.758 1.00 1.11 1SG 2678 ATOM 2678 CZ TYR326 33.569 6.909 37.907 1.00 1.11 1SG 2679 ATOM 2679 OH TYR 326 34.6466.270 38.559 1.00 1.11 1SG 2680 ATOM 2680 C TYR 326 29.057 8.802 38.0331.00 1.11 1SG 2681 ATOM 2681 O TYR 326 29.448 9.930 38.333 1.00 1.11 1SG2682 ATOM 2682 N SER 327 28.612 7.910 38.935 1.00 1.25 1SG 2683 ATOM2683 CA SER 327 28.561 8.157 40.341 1.00 1.25 1SG 2684 ATOM 2684 CB SER327 28.122 9.586 40.711 1.00 1.25 1SG 2685 ATOM 2685 OG SER 327 28.0939.746 42.122 1.00 1.25 1SG 2686 ATOM 2686 C SER 327 27.506 7.228 40.8241.00 1.25 1SG 2687 ATOM 2687 O SER 327 26.851 6.575 40.014 1.00 1.25 1SG2688 ATOM 2688 N PRO 328 27.312 7.113 42.099 1.00 1.12 1SG 2689 ATOM2689 CA PRO 328 26.241 6.250 42.487 1.00 1.12 1SG 2690 ATOM 2690 CD PRO328 28.427 7.041 43.029 1.00 1.12 1SG 2691 ATOM 2691 CB PRO 328 26.4685.923 43.959 1.00 1.12 1SG 2692 ATOM 2692 CG PRO 328 28.000 6.020 44.1021.00 1.12 1SG 2693 ATOM 2693 C PRO 328 24.962 6.943 42.177 1.00 1.12 1SG2694 ATOM 2694 O PRO 328 24.763 8.058 42.654 1.00 1.12 1SG 2695 ATOM2695 N ASP 329 24.091 6.318 41.366 1.00 0.75 1SG 2696 ATOM 2696 CA ASP329 22.831 6.926 41.073 1.00 0.75 1SG 2697 ATOM 2697 CB ASP 329 22.6707.242 39.578 1.00 0.75 1SG 2698 ATOM 2698 CG ASP 329 23.653 8.354 39.2401.00 0.75 1SG 2699 ATOM 2699 OD1 ASP 329 24.098 9.058 40.185 1.00 0.751SG 2700 ATOM 2700 OD2 ASP 329 23.974 8.513 38.032 1.00 0.75 1SG 2701ATOM 2701 C ASP 329 21.806 5.907 41.436 1.00 0.75 1SG 2702 ATOM 2702 OASP 329 20.618 6.074 41.163 1.00 0.75 1SG 2703 ATOM 2703 N GLU 33022.267 4.823 42.088 1.00 0.48 1SG 2704 ATOM 2704 CA GLU 330 21.430 3.74042.510 1.00 0.48 1SG 2705 ATOM 2705 CB GLU 330 22.226 2.571 43.117 1.000.48 1SG 2706 ATOM 2706 CG GLU 330 22.993 1.751 42.080 1.00 0.48 1SG2707 ATOM 2707 CD GLU 330 21.973 0.892 41.345 1.00 0.48 1SG 2708 ATOM2708 OE1 GLU 330 20.794 0.874 41.788 1.00 0.48 1SG 2709 ATOM 2709 OE2GLU 330 22.357 0.240 40.337 1.00 0.48 1SG 2710 ATOM 2710 C GLU 33020.506 4.234 43.569 1.00 0.48 1SG 2711 ATOM 2711 O GLU 330 19.338 3.85043.612 1.00 0.48 1SG 2712 ATOM 2712 N HIS 331 21.009 5.123 44.444 1.000.45 1SG 2713 ATOM 2713 CA HIS 331 20.216 5.588 45.540 1.00 0.45 1SG2714 ATOM 2714 ND1 HIS 331 22.685 7.828 45.016 1.00 0.45 1SG 2715 ATOM2715 CG HIS 331 21.455 7.804 45.635 1.00 0.45 1SG 2716 ATOM 2716 CB HIS331 20.933 6.634 46.410 1.00 0.45 1SG 2717 ATOM 2717 NE2 HIS 331 21.7449.805 44.633 1.00 0.45 1SG 2718 ATOM 2718 CD2 HIS 331 20.893 9.01945.390 1.00 0.45 1SG 2719 ATOM 2719 CE1 HIS 331 22.806 9.047 44.434 1.000.45 1SG 2720 ATOM 2720 C HIS 331 18.982 6.203 44.976 1.00 0.45 1SG 2721ATOM 2721 O HIS 331 17.895 6.021 45.522 1.00 0.45 1SG 2722 ATOM 2722 NLEU 332 19.116 6.940 43.859 1.00 0.43 1SG 2723 ATOM 2723 CA LEU 33217.941 7.491 43.266 1.00 0.43 1SG 2724 ATOM 2724 CB LEU 332 18.200 8.26741.962 1.00 0.43 1SG 2725 ATOM 2725 CG LEU 332 19.029 9.548 42.162 1.000.43 1SG 2726 ATOM 2726 CD2 LEU 332 18.407 10.449 43.238 1.00 0.43 1SG2727 ATOM 2727 CD1 LEU 332 19.254 10.279 40.828 1.00 0.43 1SG 2728 ATOM2728 C LEU 332 17.085 6.323 42.925 1.00 0.43 1SG 2729 ATOM 2729 O LEU332 17.456 5.485 42.105 1.00 0.43 1SG 2730 ATOM 2730 N TRP 333 15.9046.241 43.567 1.00 0.40 1SG 2731 ATOM 2731 CA TRP 333 15.044 5.120 43.3511.00 0.40 1SG 2732 ATOM 2732 CB TRP 333 13.702 5.219 44.098 1.00 0.401SG 2733 ATOM 2733 CG TRP 333 13.830 5.236 45.605 1.00 0.40 1SG 2734ATOM 2734 CD2 TRP 333 13.903 4.068 46.440 1.00 0.40 1SG 2735 ATOM 2735CD1 TRP 333 13.899 6.312 46.440 1.00 0.40 1SG 2736 ATOM 2736 NE1 TRP 33314.010 5.890 47.743 1.00 0.40 1SG 2737 ATOM 2737 CE2 TRP 333 14.0134.511 47.759 1.00 0.40 1SG 2738 ATOM 2738 CE3 TRP 333 13.880 2.73746.136 1.00 0.40 1SG 2739 ATOM 2739 CZ2 TRP 333 14.103 3.627 48.796 1.000.40 1SG 2740 ATOM 2740 CZ3 TRP 333 13.970 1.849 47.185 1.00 0.40 1SG2741 ATOM 2741 CH2 TRP 333 14.079 2.285 48.490 1.00 0.40 1SG 2742 ATOM2742 C TRP 333 14.756 5.054 41.891 1.00 0.40 1SG 2743 ATOM 2743 O TRP333 15.041 5.985 41.138 1.00 0.40 1SG 2744 ATOM 2744 N ALA 334 14.1743.927 41.450 1.00 0.47 1SG 2745 ATOM 2745 CA ALA 334 13.889 3.771 40.0581.00 0.47 1SG 2746 ATOM 2746 CB ALA 334 13.133 2.470 39.740 1.00 0.471SG 2747 ATOM 2747 C ALA 334 12.986 4.891 39.686 1.00 0.47 1SG 2748 ATOM2748 O ALA 334 13.160 5.532 38.652 1.00 0.47 1SG 2749 ATOM 2749 N THR335 11.997 5.163 40.550 1.00 0.67 1SG 2750 ATOM 2750 CA THR 335 11.0866.223 40.261 1.00 0.67 1SG 2751 ATOM 2751 CB THR 335 9.670 5.902 40.6821.00 0.67 1SG 2752 ATOM 2752 OG1 THR 335 8.805 6.982 40.365 1.00 0.671SG 2753 ATOM 2753 CG2 THR 335 9.619 5.575 42.186 1.00 0.67 1SG 2754ATOM 2754 C THR 335 11.556 7.444 40.978 1.00 0.67 1SG 2755 ATOM 2755 OTHR 335 11.534 7.526 42.206 1.00 0.67 1SG 2756 ATOM 2756 N LEU 33612.047 8.429 40.209 1.00 0.80 1SG 2757 ATOM 2757 CA LEU 336 12.446 9.65240.829 1.00 0.80 1SG 2758 ATOM 2758 CB LEU 336 13.930 9.987 40.601 1.000.80 1SG 2759 ATOM 2759 CG LEU 336 14.397 11.297 41.256 1.00 0.80 1SG2760 ATOM 2760 CD2 LEU 336 15.824 11.663 40.813 1.00 0.80 1SG 2761 ATOM2761 CD1 LEU 336 14.254 11.226 42.786 1.00 0.80 1SG 2762 ATOM 2762 C LEU336 11.628 10.715 40.175 1.00 0.80 1SG 2763 ATOM 2763 O LEU 336 12.06511.344 39.214 1.00 0.80 1SG 2764 ATOM 2764 N GLN 337 10.405 10.94440.676 1.00 0.75 1SG 2765 ATOM 2765 CA GLN 337 9.597 11.958 40.083 1.000.75 1SG 2766 ATOM 2766 CB GLN 337 8.154 12.034 40.610 1.00 0.75 1SG2767 ATOM 2767 CG GLN 337 7.411 13.329 40.272 1.00 0.75 1SG 2768 ATOM2768 CD GLN 337 7.659 14.319 41.413 1.00 0.75 1SG 2769 ATOM 2769 OE1 GLN337 8.414 14.024 42.338 1.00 0.75 1SG 2770 ATOM 2770 NE2 GLN 337 7.00915.511 41.357 1.00 0.75 1SG 2771 ATOM 2771 C GLN 337 10.200 13.27440.365 1.00 0.75 1SG 2772 ATOM 2772 O GLN 337 10.118 14.189 39.548 1.000.75 1SG 2773 ATOM 2773 N ARG 338 10.836 13.405 41.537 1.00 0.55 1SG2774 ATOM 2774 CA ARG 338 11.233 14.719 41.909 1.00 0.55 1SG 2775 ATOM2775 CB ARG 338 11.475 14.881 43.418 1.00 0.55 1SG 2776 ATOM 2776 CG ARG338 11.321 16.333 43.879 1.00 0.55 1SG 2777 ATOM 2777 CD ARG 338 9.87116.815 43.808 1.00 0.55 1SG 2778 ATOM 2778 NE ARG 338 9.827 18.22644.283 1.00 0.55 1SG 2779 ATOM 2779 CZ ARG 338 8.719 18.683 44.938 1.000.55 1SG 2780 ATOM 2780 NH1 ARG 338 7.677 17.636 45.187 1.00 0.55 1SG2781 ATOM 2781 NH2 ARG 338 8.650 19.984 45.344 1.00 0.55 1SG 2782 ATOM2782 C ARG 338 12.472 15.111 41.185 1.00 0.55 1SG 2783 ATOM 2783 O ARG338 13.577 14.995 41.709 1.00 0.55 1SG 2784 ATOM 2784 N ALA 339 12.29615.571 39.935 1.00 0.40 1SG 2785 ATOM 2785 CA ALA 339 13.359 16.16839.200 1.00 0.40 1SG 2786 ATOM 2786 CB ALA 339 13.392 15.764 37.718 1.000.40 1SG 2787 ATOM 2787 C ALA 339 12.965 17.597 39.265 1.00 0.40 1SG2788 ATOM 2788 O ALA 339 12.271 18.106 38.386 1.00 0.40 1SG 2789 ATOM2789 N ARG 340 13.387 18.273 40.345 1.00 0.63 1SG 2790 ATOM 2790 CA ARG340 12.941 19.609 40.555 1.00 0.63 1SG 2791 ATOM 2791 CB ARG 340 12.05319.738 41.810 1.00 0.63 1SG 2792 ATOM 2792 CG ARG 340 11.414 21.11442.012 1.00 0.63 1SG 2793 ATOM 2793 CD ARG 340 10.679 21.243 43.346 1.000.63 1SG 2794 ATOM 2794 NE ARG 340 10.109 22.617 43.414 1.00 0.63 1SG2795 ATOM 2795 CZ ARG 340 9.742 23.145 44.619 1.00 0.63 1SG 2796 ATOM2796 NH1 ARG 340 9.923 22.426 45.765 1.00 0.63 1SG 2797 ATOM 2797 NH2ARG 340 9.205 24.398 44.680 1.00 0.63 1SG 2798 ATOM 2798 C ARG 34014.146 20.457 40.760 1.00 0.63 1SG 2799 ATOM 2799 O ARG 340 15.27719.977 40.788 1.00 0.63 1SG 2800 ATOM 2800 N TRP 341 13.907 21.76940.867 1.00 1.01 1SG 2801 ATOM 2801 CA TRP 341 14.916 22.749 41.102 1.001.01 1SG 2802 ATOM 2802 CB TRP 341 15.754 23.074 39.850 1.00 1.01 1SG2803 ATOM 2803 CG TRP 341 16.897 24.035 40.088 1.00 1.01 1SG 2804 ATOM2804 CD2 TRP 341 18.189 23.619 40.554 1.00 1.01 1SG 2805 ATOM 2805 CD1TRP 341 16.962 25.390 39.931 1.00 1.01 1SG 2806 ATOM 2806 NE1 TRP 34118.214 25.843 40.272 1.00 1.01 1SG 2807 ATOM 2807 CE2 TRP 341 18.98024.763 40.656 1.00 1.01 1SG 2808 ATOM 2808 CE3 TRP 341 18.676 22.38340.869 1.00 1.01 1SG 2809 ATOM 2809 CZ2 TRP 341 20.217 24.686 41.0771.00 1.01 1SG 2810 ATOM 2810 CZ3 TRP 341 19.983 22.310 41.294 1.00 1.011SG 2811 ATOM 2811 CH2 TRP 341 20.769 23.439 41.395 1.00 1.01 1SG 2812ATOM 2812 C TRP 341 14.095 23.941 41.425 1.00 1.01 1SG 2813 ATOM 2813 OTRP 341 13.328 23.932 42.387 1.00 1.01 1SG 2814 ATOM 2814 N MET 34214.259 25.014 40.641 1.00 1.01 1SG 2815 ATOM 2815 CA MET 342 13.37326.120 40.788 1.00 1.01 1SG 2816 ATOM 2816 CB MET 342 14.084 27.48240.715 1.00 1.01 1SG 2817 ATOM 2817 CG MET 342 13.145 28.680 40.871 1.001.01 1SG 2818 ATOM 2818 SD MET 342 13.971 30.298 40.786 1.00 1.01 1SG2819 ATOM 2819 CE MET 342 12.459 31.264 41.063 1.00 1.01 1SG 2820 ATOM2820 C MET 342 12.493 26.007 39.590 1.00 1.01 1SG 2821 ATOM 2821 O MET342 12.579 26.824 38.675 1.00 1.01 1SG 2822 ATOM 2822 N PRO 343 11.65024.996 39.611 1.00 0.65 1SG 2823 ATOM 2823 CA PRO 343 10.804 24.67638.489 1.00 0.65 1SG 2824 ATOM 2824 CD PRO 343 11.042 24.580 40.865 1.000.65 1SG 2825 ATOM 2825 CB PRO 343 9.810 23.640 39.004 1.00 0.65 1SG2826 ATOM 2826 CG PRO 343 9.659 24.023 40.486 1.00 0.65 1SG 2827 ATOM2827 C PRO 343 10.098 25.907 38.033 1.00 0.65 1SG 2828 ATOM 2828 O PRO343 9.506 26.596 38.860 1.00 0.65 1SG 2829 ATOM 2829 N GLY 344 10.14726.187 36.719 1.00 0.31 1SG 2830 ATOM 2830 CA GLY 344 9.550 27.37136.182 1.00 0.31 1SG 2831 ATOM 2831 C GLY 344 10.077 27.489 34.791 1.000.31 1SG 2832 ATOM 2832 O GLY 344 9.818 26.645 33.938 1.00 0.31 1SG 2833ATOM 2833 N SER 345 10.802 28.581 34.510 1.00 0.29 1SG 2834 ATOM 2834 CASER 345 11.425 28.729 33.231 1.00 0.29 1SG 2835 ATOM 2835 CB SER 34512.014 30.134 33.019 1.00 0.29 1SG 2836 ATOM 2836 OG SER 345 10.97831.105 33.039 1.00 0.29 1SG 2837 ATOM 2837 C SER 345 12.559 27.75133.194 1.00 0.29 1SG 2838 ATOM 2838 O SER 345 12.919 27.230 32.139 1.000.29 1SG 2839 ATOM 2839 N VAL 346 13.126 27.466 34.383 1.00 0.52 1SG2840 ATOM 2840 CA VAL 346 14.309 26.667 34.550 1.00 0.52 1SG 2841 ATOM2841 CB VAL 346 14.792 26.583 35.978 1.00 0.52 1SG 2842 ATOM 2842 CG1VAL 346 14.018 25.507 36.752 1.00 0.52 1SG 2843 ATOM 2843 CG2 VAL 34616.313 26.378 35.963 1.00 0.52 1SG 2844 ATOM 2844 C VAL 346 14.14625.278 33.989 1.00 0.52 1SG 2845 ATOM 2845 O VAL 346 15.168 24.67933.660 1.00 0.52 1SG 2846 ATOM 2846 N PRO 347 12.981 24.692 33.830 1.000.58 1SG 2847 ATOM 2847 CA PRO 347 12.951 23.369 33.269 1.00 0.58 1SG2848 ATOM 2848 CD PRO 347 11.862 24.889 34.738 1.00 0.58 1SG 2849 ATOM2849 CB PRO 347 11.505 22.899 33.384 1.00 0.58 1SG 2850 ATOM 2850 CG PRO347 11.018 23.605 34.661 1.00 0.58 1SG 2851 ATOM 2851 C PRO 347 13.51823.360 31.893 1.00 0.58 1SG 2852 ATOM 2852 O PRO 347 13.800 22.28231.371 1.00 0.58 1SG 2853 ATOM 2853 N ASN 348 13.676 24.541 31.278 1.000. 42 1SG 2854 ATOM 2854 CA ASN 348 14.273 24.586 29.984 1.00 0.42 1SG2855 ATOM 2855 CB ASN 348 14.364 26.014 29.417 1.00 0.42 1SG 2856 ATOM2856 CG ASN 348 12.953 26.516 29.150 1.00 0.42 1SG 2857 ATOM 2857 OD1ASN 348 12.013 25.733 29.027 1.00 0.42 1SG 2858 ATOM 2858 ND2 ASN 34812.797 27.863 29.048 1.00 0.42 1SG 2859 ATOM 2859 C ASN 348 15.67424.080 30.136 1.00 0.42 1SG 8260 ATOM 2860 O ASN 348 16.170 23.35229.281 1.00 0.42 1SG 2861 ATOM 2861 N HIS 349 16.339 24.421 31.257 1.000.48 1SG 2862 ATOM 2862 CA HIS 349 17.725 24.080 31.430 1.00 0.48 1SG2863 ATOM 2863 ND1 HIS 349 19.358 22.875 34.147 1.00 0.48 1SG 8264 ATOM2864 CG HIS 349 18.423 23.865 33.914 1.00 0.48 1SG 2865 ATOM 2865 CB HIS349 18.403 24.710 32.674 1.00 0.48 1SG 2866 ATOM 2866 NE2 HIS 349 18.00922.904 35.914 1.00 0.48 1SG 2867 ATOM 2867 CD2 HIS 349 17.613 23.86835.004 1.00 0.48 1SG 2868 ATOM 2868 CE1 HIS 349 19.060 22.334 35.3551.00 0.48 1SG 2869 ATOM 2869 C HIS 349 17.931 22.592 31.447 1.00 0.481SG 2870 ATOM 2870 O HIS 349 18.985 22.149 30.994 1.00 0.48 1SG 2871ATOM 2871 N PRO 350 17.032 21.764 31.918 1.00 0.62 1SG 2872 ATOM 2872 CAPRO 350 17.331 20.359 31.911 1.00 0.62 1SG 2873 ATOM 2873 CD PRO 35016.109 22.106 32.989 1.00 0.62 1SG 2874 ATOM 2874 CB PRO 350 16.30319.700 32.829 1.00 0.62 1SG 2875 ATOM 2875 CG PRO 350 15.913 20.82133.804 1.00 0.62 1SG 2876 ATOM 2876 C PRO 350 17.295 19.838 30.514 1.000.62 1SG 2877 ATOM 2877 O PRO 350 17.575 18.657 30.318 1.00 0.62 1SG2878 ATOM 2878 N LYS 351 16.964 20.700 29.534 1.00 0.60 1SG 2879 ATOM2879 CA LYS 351 16.826 20.275 28.173 1.00 0.60 1SG 2880 ATOM 2880 CB LYS351 16.524 21.451 27.219 1.00 0.60 1SG 2881 ATOM 2881 CG LYS 351 17.63622.506 27.138 1.00 0.60 1SG 2882 ATOM 2882 CD LYS 351 17.464 23.54626.030 1.00 0.60 1SG 2883 ATOM 2833 CE LYS 351 18.587 24.586 26.018 1.000.60 1SG 2884 ATOM 2884 NZ LYS 351 18.365 25.567 24.933 1.00 0.60 1SG2885 ATOM 2885 C LYS 351 18.092 19.630 27.712 1.00 0.60 1SG 2886 ATOM2886 O LYS 351 18.081 18.501 27.225 1.00 0.60 1SG 2887 ATOM 2887 N TYR352 19.233 20.314 27.884 1.00 0.49 1SG 2888 ATOM 2888 CA TYR 352 20.45219.759 27.391 1.00 0.49 1SG 2889 ATOM 2889 CB TYR 352 21.653 20.71027.530 1.00 0.49 1SG 2890 ATOM 2890 CG TYR 352 22.832 19.985 26.980 1.000.49 1SG 2891 ATOM 2891 CD1 TYR 352 23.063 19.952 25.621 1.00 0.49 1SG2892 ATOM 2892 CD2 TYR 352 23.703 19.333 27.819 1.00 0.49 1SG 2893 ATOM2893 CE1 TYR 352 24.150 19.280 25.113 1.00 0.49 1SG 2894 ATOM 2894 CE2TYR 352 24.791 18.659 27.317 1.00 0.49 1SG 2895 ATOM 2895 CZ TYR 35225.015 18.632 25.962 1.00 0.49 1SG 2896 ATOM 2896 OH TYR 352 26.13117.942 25.443 1.00 0.49 1SG 2897 ATOM 2897 C TYR 352 20.758 18.54128.189 1.00 0.49 1SG 2898 ATOM 2898 O TYR 352 21.189 17.522 27.651 1.000.49 1SG 2899 ATOM 2899 N ASP 353 20.517 18.615 29.507 1.00 0.49 1SG2900 ATOM 2900 CA ASP 353 20.916 17.529 30.342 1.00 0.49 1SG 2901 ATOM2901 CB ASP 353 20.569 17.779 31.818 1.00 0.49 1SG 2902 ATOM 2902 CG ASP353 21.401 18.963 32.292 1.00 0.49 1SG 2903 ATOM 2903 OD1 ASP 353 22.29319.405 31.519 1.00 0.49 1SG 2904 ATOM 2904 OD2 ASP 353 21.152 19.44733.428 1.00 0.49 1SG 2905 ATOM 2905 C ASP 353 20.216 16.273 29.928 1.000.49 1SG 2906 ATOM 2906 O ASP 353 20.860 15.292 29.560 1.00 0.49 1SG2907 ATOM 2907 N ILE 354 18.871 16.273 29.962 1.00 0.71 1SG 2908 ATOM2908 CA ILE 354 18.151 15.069 29.657 1.00 0.71 1SG 2909 ATOM 2909 CB ILE354 16.739 15.067 30.144 1.00 0.71 1SG 2910 ATOM 2910 CG2 ILE 354 16.77315.237 31.672 1.00 0.71 1SG 2911 ATOM 2911 CG1 ILE 354 15.912 16.13429.431 1.00 0.71 1SG 2912 ATOM 2912 CD1 ILE 354 14.426 15.926 29.6741.00 0.71 1SG 2913 ATOM 2913 C ILE 354 18.138 14.799 28.183 1.00 0.711SG 2914 ATOM 2914 O ILE 354 18.213 13.643 27.770 1.00 0.71 1SG 2915ATOM 2915 N SER 355 18.062 15.869 27.362 1.00 0.84 1SG 2916 ATOM 2916 CASER 355 17.985 15.776 25.926 1.00 0.84 1SG 2917 ATOM 2917 CB SER 35518.845 14.655 25.312 1.00 0.84 1SG 2918 ATOM 2918 OG SER 355 20.22014.902 25.568 1.00 0.84 1SG 2919 ATOM 2919 C SER 355 16.563 15.56925.494 1.00 0.84 1SG 2920 ATOM 2920 O SER 355 16.281 14.818 24.561 1.000.84 1SG 2921 ATOM 2921 N ASP 356 15.624 16.249 26.179 1.00 0.69 1SG2922 ATOM 2922 CA ASP 356 14.225 16.219 25.847 1.00 0.69 1SG 2923 ATOM2923 CB ASP 356 13.282 16.459 27.034 1.00 0.69 1SG 2924 ATOM 2924 CG ASP356 13.592 17.852 27.597 1.00 0.69 1SG 2925 ATOM 2925 OD1 ASP 356 14.79718.206 27.690 1.00 0.69 1SG 2926 ATOM 2926 OD2 ASP 356 12.631 18.59127.936 1.00 0.69 1SG 2927 ATOM 2927 C ASP 356 13.934 17.359 24.926 1.000.69 1SG 2928 ATOM 2928 O ASP 356 14.752 18.262 24.758 1.00 0.69 1SG2929 ATOM 2929 N MET 357 12.732 17.337 24.311 1.00 0.38 1SG 2930 ATOM2930 CA MET 357 12.330 18.412 23.453 1.00 0.38 1SG 2931 ATOM 2931 CB MET357 11.057 18.076 22.648 1.00 0.38 1SG 2932 ATOM 2932 CG MET 357 10.74319.021 21.487 1.00 0.38 1SG 2933 ATOM 2933 SD MET 357 9.982 20.59521.967 1.00 0.38 1SG 2934 ATOM 2934 CE MET 357 8.406 19.833 22.446 1.000.38 1SG 2935 ATOM 2935 C MET 357 12.081 19.583 24.361 1.00 0.38 1SG2936 ATOM 2936 O MET 357 11.287 19.507 25.294 1.00 0.38 1SG 2937 ATOM2937 N THR 358 12.811 20.688 24.119 1.00 0.27 1SG 2938 ATOM 2938 CA THR358 12.835 21.880 24.926 1.00 0.27 1SG 2939 ATOM 2939 CB THR 358 13.98322.767 24.543 1.00 0.27 1SG 2940 ATOM 2940 OG1 THR 358 13.795 23.25723.224 1.00 0.27 1SG 2941 ATOM 2941 CG2 THR 358 15.279 21.941 24.5951.00 0.27 1SG 2942 ATOM 2942 C THR 358 11.603 22.732 24.816 1.00 0.271SG 2943 ATOM 2943 O THR 358 11.173 23.325 25.805 1.00 0.27 1SG 2944ATOM 2944 N SER 359 11.016 22.830 23.610 1.00 0.41 1SG 2945 ATOM 2945 CASER 359 9.960 23.770 23.338 1.00 0.41 1SG 2946 ATOM 2946 CB SER 3599.481 23.744 21.877 1.00 0.41 1SG 2947 ATOM 2947 OG SER 359 8.447 24.69921.685 1.00 0.41 1SG 2948 ATOM 2948 C SER 359 8.763 23.550 24.204 1.000.41 1SG 2949 ATOM 2949 O SER 359 8.568 22.484 24.786 1.00 0.41 1SG 2950ATOM 2950 N ILE 360 7.937 24.614 24.322 1.00 0.40 1SG 2951 ATOM 2951 CAILE 360 6.719 24.561 25.075 1.00 0.40 1SG 2952 ATOM 2952 CB ILE 3606.769 25.389 26.326 1.00 0.40 1SG 2953 ATOM 2953 CG2 ILE 360 5.37325.376 26.967 1.00 0.40 1SG 2954 ATOM 2954 CG1 ILE 360 7.878 24.87227.257 1.00 0.40 1SG 2955 ATOM 2955 CD1 ILE 360 7.687 23.420 27.695 1.000.40 1SG 2956 ATOM 2956 C ILE 360 5.649 25.130 24.204 1.00 0.40 1SG 2957ATOM 2957 O ILE 360 5.814 26.196 23.614 1.00 0.40 1SG 2958 ATOM 2958 NALA 361 4.511 24.421 24.092 1.00 0.47 1SG 2959 ATOM 2959 CA ALA 3613.458 24.932 23.270 1.00 0.47 1SG 2960 ATOM 2960 CB ALA 361 2.968 23.93122.213 1.00 0.47 1SG 2961 ATOM 2961 C ALA 361 2.305 25.222 24.161 1.000.47 1SG 2962 ATOM 2962 O ALA 361 1.822 24.333 24.859 1.00 0.47 1SG 2963ATOM 2963 N ARG 362 1.847 26.489 24.147 1.00 0.75 1SG 2964 ATOM 2964 CAARG 362 0.733 26.935 24.929 1.00 0.75 1SG 2965 ATOM 2965 CB ARG 362−0.638 26.473 24.407 1.00 0.75 1SG 2966 ATOM 2966 CG ARG 362 −0.80324.953 24.387 1.00 0.75 1SG 2967 ATOM 2967 CD ARG 362 −2.256 24.49424.301 1.00 0.75 1SG 2968 ATOM 2968 NE ARG 362 −2.909 24.863 25.589 1.000.75 1SG 2969 ATOM 2969 CZ ARG 362 −2.862 24.004 26.648 1.00 0.75 1SG2970 ATOM 2970 NH1 ARG 362 −2.216 22.807 26.527 1.00 0.75 1SG 2971 ATOM2971 NH2 ARG 362 −3.462 24.339 27.828 1.00 0.75 1SG 2972 ATOM 2972 C ARG362 0.867 26.429 26.321 1.00 0.75 1SG 2973 ATOM 2973 O ARG 362 −0.07825.873 26.870 1.00 0.75 1SG 2974 ATOM 2974 N LEU 363 2.056 26.609 26.9151.00 0.73 1SG 2975 ATOM 2975 CA LEU 363 2.353 26.311 28.288 1.00 0.731SG 2976 ATOM 2976 CB LEU 363 1.198 26.198 29.343 1.00 0.73 1SG 2977ATOM 2977 CG LEU 363 −0.162 26.964 29.342 1.00 0.73 1SG 2978 ATOM 2978CD2 LEU 363 −0.287 28.149 28.390 1.00 0.73 1SG 2979 ATOM 2979 CD1 LEU363 −0.676 27.176 30.775 1.00 0.73 1SG 2980 ATOM 2980 C LEU 363 2.85024.901 28.413 1.00 0.73 1SG 2981 ATOM 2981 O LEU 363 3.596 24.607 29.3451.00 0.73 1SG 2982 ATOM 2982 N VAL 364 2.476 23.986 27.493 1.00 0.67 1SG2983 ATOM 2983 CA VAL 364 2.726 22.591 27.763 1.00 0.67 1SG 2984 ATOM2984 CB VAL 364 1.586 21.713 27.323 1.00 0.67 1SG 2985 ATOM 2985 CG1 VAL364 1.930 20.247 27.639 1.00 0.67 1SG 2986 ATOM 2986 CG2 VAL 364 0.29222.213 27.999 1.00 0.67 1SG 2987 ATOM 2987 C VAL 364 3.966 22.063 27.1211.00 0.67 1SG 2988 ATOM 2988 O VAL 364 4.235 22.304 25.948 1.00 0.67 1SG2989 ATOM 2989 N LYS 365 4.747 21.285 27.902 1.00 0.90 1SG 2990 ATOM2990 CA LYS 365 5.961 20.700 27.414 1.00 0.90 1SG 2991 ATOM 2991 CB LYS365 7.080 20.548 28.466 1.00 0.90 1SG 2992 ATOM 2992 CG LYS 365 6.58620.301 29.889 1.00 0.90 1SG 2993 ATOM 2993 CD LYS 365 5.893 21.53330.469 1.00 0.90 1SG 2994 ATOM 2994 CE LYS 365 6.787 22.775 30.434 1.000.90 1SG 2995 ATOM 2995 NZ LYS 365 5.965 24.002 30.505 1.00 0.90 1SG2996 ATOM 2996 C LYS 365 5.686 19.371 26.789 1.00 0.90 1SG 2997 ATOM2997 O LYS 365 4.603 18.801 26.902 1.00 0.90 1SG 2998 ATOM 2998 N TRP366 6.715 18.862 26.094 1.00 0.94 1SG 2999 ATOM 2999 CA TRP 366 6.69617.651 25.328 1.00 0.94 1SG 3000 ATOM 3000 CB TRP 366 8.115 17.32524.822 1.00 0.94 1SG 3001 ATOM 3001 CG TRP 366 9.061 17.102 25.982 1.000.94 1SG 3002 ATOM 3002 CD2 TRP 366 9.558 15.821 26.401 1.00 0.94 1SG3003 ATOM 3003 CD1 TRP 366 9.592 18.018 26.840 1.00 0.94 1SG 3004 ATOM3004 NE1 TRP 366 10.363 17.387 27.784 1.00 0.94 1SG 3005 ATOM 3005 CE2TRP 366 10.360 16.035 27.523 1.00 0.94 1SG 3006 ATOM 3006 CE3 TRP 3669.359 14.569 25.896 1.00 0.94 1SG 3007 ATOM 3007 CZ2 TRP 366 10.98015.001 28.165 1.00 0.94 1SG 3008 ATOM 3008 CZ3 TRP 366 9.990 13.53226.546 1.00 0.94 1SG 3009 ATOM 3009 CH2 TRP 366 10.782 13.738 27.6561.00 0.94 1SG 3010 ATOM 3010 C TRP 366 6.234 16.510 26.190 1.00 0.94 1SG3011 ATOM 3011 O TRP 366 6.816 16.207 27.231 1.00 0.94 1SG 3012 ATOM3012 N GLN 367 5.152 15.844 25.744 1.00 0.65 1SG 3013 ATOM 3013 CA GLN367 4.586 14.691 26.377 1.00 0.65 1SG 3014 ATOM 3014 CB GLN 367 5.41713.415 26.186 1.00 0.65 1SG 3015 ATOM 3015 CG GLN 367 6.788 13.47726.858 1.00 0.65 1SG 3016 ATOM 3016 CD GLN 367 7.419 12.108 26.707 1.000.65 1SG 3017 ATOM 3017 OE1 GLN 367 8.124 11.619 27.586 1.00 0.65 1SG3018 ATOM 3018 NE2 GLN 367 7.172 11.467 25.540 1.00 0.65 1SG 3019 ATOM3019 C GLN 367 4.448 14.913 27.848 1.00 0.65 1SG 3020 ATOM 3020 O GLN367 4.567 13.976 28.636 1.00 0.65 1SG 3021 ATOM 3021 N GLY 368 4.16716.158 28.266 1.00 0.45 1SG 3022 ATOM 3022 CA GLY 368 4.055 16.40329.668 1.00 0.45 1SG 3023 ATOM 3023 C GLY 368 2.637 16.200 30.099 1.000.45 1SG 3024 ATOM 3024 O GLY 368 1.699 16.310 29.310 1.00 0.45 1SG 3025ATOM 3025 N HIS 369 2.471 15.854 31.389 1.00 0.62 1SG 3026 ATOM 3026 CAHIS 369 1.199 15.784 32.050 1.00 0.62 1SG 3027 ATOM 3027 ND1 HIS 369−1.462 14.197 31.123 1.00 0.62 1SG 3028 ATOM 3028 CG HIS 369 −0.19913.732 31.412 1.00 0.62 1SG 3029 ATOM 3029 CB HIS 369 0.699 14.37932.422 1.00 0.62 1SG 3030 ATOM 3030 NE2 HIS 369 −1.178 12.349 29.9241.00 0.62 1SG 3031 ATOM 3031 CD2 HIS 369 −0.041 12.605 30.670 1.00 0.621SG 3032 ATOM 3032 CE1 HIS 369 −2.003 13.333 30.228 1.00 0.62 1SG 3033ATOM 3033 C HIS 369 1.426 16.453 33.359 1.00 0.62 1SG 3034 ATOM 3034 OHIS 369 2.449 16.209 33.996 1.00 0.62 1SG 3035 ATOM 3035 N GLU 370 0.49517.326 33.797 1.00 0.74 1SG 3036 ATOM 3036 CA GLU 370 0.683 17.98135.062 1.00 0.74 1SG 3037 ATOM 3037 CB GLU 370 0.994 16.964 36.187 1.000.74 1SG 3038 ATOM 3038 CG GLU 370 1.433 17.540 37.537 1.00 0.74 1SG3039 ATOM 3039 CD GLU 370 0.223 18.103 38.261 1.00 0.74 1SG 3040 ATOM3040 OE1 GLU 370 −0.809 18.365 37.589 1.00 0.74 1SG 3041 ATOM 3041 OE2GLU 370 0.320 18.281 39.504 1.00 0.74 1SG 3042 ATOM 3042 C GLU 370 1.82818.934 34.930 1.00 0.74 1SG 3043 ATOM 3043 O GLU 370 2.243 19.572 35.8961.00 0.74 1SG 3044 ATOM 3044 N GLY 371 2.353 19.082 33.703 1.00 0.46 1SG3045 ATOM 3045 CA GLY 371 3.468 19.948 33.496 1.00 0.46 1SG 3046 ATOM3046 C GLY 371 4.678 19.146 33.803 1.00 0.46 1SG 3047 ATOM 3047 O GLY371 5.810 19.600 33.642 1.00 0.46 1SG 3048 ATOM 3048 N ASP 372 4.46217.898 34.247 1.00 0.31 1SG 3049 ATOM 3049 CA ASP 372 5.593 17.10934.599 1.00 0.31 1SG 3050 ATOM 3050 CB ASP 372 5.423 16.352 35.926 1.000.31 1SG 3051 ATOM 3051 CG ASP 372 5.402 17.383 37.046 1.00 0.31 1SG3052 ATOM 3052 OD1 ASP 372 5.665 18.580 36.754 1.00 0.31 1SG 3053 ATOM3053 OD2 ASP 372 5.115 16.990 38.208 1.00 0.31 1SG 3054 ATOM 3054 C ASP372 5.809 16.109 33.527 1.00 0.31 1SG 3055 ATOM 3055 O ASP 372 4.89315.406 33.104 1.00 0.31 1SG 3056 ATOM 3056 N ILE 373 7.041 16.070 32.9981.00 0.49 1SG 3057 ATOM 3057 CA ILE 373 7.301 15.005 32.095 1.00 0.491SG 3058 ATOM 3058 CB ILE 373 8.421 15.288 31.139 1.00 0.49 1SG 3059ATOM 3059 CG2 ILE 373 8.721 13.996 30.361 1.00 0.49 1SG 3060 ATOM 3060CG1 ILE 373 8.053 16.475 30.231 1.00 0.49 1SG 3061 ATOM 3061 CD1 ILE 3737.934 17.813 30.963 1.00 0.49 1SG 3062 ATOM 3062 C ILE 373 7.728 13.93633.031 1.00 0.49 1SG 3063 ATOM 3063 O ILE 373 8.898 13.557 33.079 1.000.49 1SG 3064 ATOM 3064 N ASP 374 6.759 13.465 33.843 1.00 0.67 1SG 3065ATOM 3065 CA ASP 374 7.028 12.452 34.814 1.00 0.67 1SG 3066 ATOM 3066 CBASP 374 7.114 13.011 36.247 1.00 0.67 1SG 3067 ATOM 3067 CG ASP 3747.746 11.932 37.106 1.00 0.67 1SG 3068 ATOM 3068 OD1 ASP 374 7.06010.925 37.426 1.00 0.67 1SG 3069 ATOM 3069 OD2 ASP 374 8.946 12.10637.438 1.00 0.67 1SG 3070 ATOM 3070 C ASP 374 5.871 11.509 34.778 1.000.67 1SG 3071 ATOM 3071 O ASP 374 5.987 10.343 35.155 1.00 0.67 1SG 3072ATOM 3072 N LYS 375 4.709 12.000 34.306 1.00 0.63 1SG 3073 ATOM 3073 CALYS 375 3.570 11.143 34.186 1.00 0.63 1SG 3074 ATOM 3074 CB LYS 3752.224 11.886 34.257 1.00 0.63 1SG 3075 ATOM 3075 CG LYS 375 1.921 12.53835.606 1.00 0.63 1SG 3076 ATOM 3076 CD LYS 375 0.720 13.488 35.569 1.000.63 1SG 3077 ATOM 3077 CE LYS 375 −0.626 12.794 35.813 1.00 0.63 1SG3078 ATOM 3078 NZ LYS 375 −0.891 11.795 34.753 1.00 0.63 1SG 3079 ATOM3079 C LYS 375 3.666 10.599 32.808 1.00 0.63 1SG 3080 ATOM 3080 O LYS375 2.661 10.326 32.154 1.00 0.63 1SG 3081 ATOM 3081 N GLY 376 4.91110.426 32.343 1.00 0.41 1SG 3082 ATOM 3082 CA GLY 376 5.170 9.953 31.0241.00 0.41 1SG 3083 ATOM 3083 C GLY 376 6.541 10.432 30.729 1.00 0.41 1SG3084 ATOM 3084 O GLY 376 6.903 10.661 29.580 1.00 0.41 1SG 3085 ATOM3085 N ALA 377 7.339 10.572 31.802 1.00 0.32 1SG 3086 ATOM 3086 CA ALA377 8.693 11.030 31.780 1.00 0.32 1SG 3087 ATOM 3087 CB ALA 377 9.40910.865 33.130 1.00 0.32 1SG 3088 ATOM 3088 C ALA 377 9.463 10.198 30.8181.00 0.32 1SG 3089 ATOM 3089 O ALA 377 8.961 9.291 30.160 1.00 0.32 1SG3090 ATOM 3090 N PRO 378 10.698 10.568 30.710 1.00 0.61 1SG 3091 ATOM3091 CA PRO 378 11.610 9.832 29.886 1.00 0.61 1SG 3092 ATOM 3092 CD PRO378 11.041 11.979 30.774 1.00 0.61 1SG 3093 ATOM 3093 CB PRO 378 12.63310.844 29.369 1.00 0.61 1SG 3094 ATOM 3094 CG PRO 378 12.504 12.04330.320 1.00 0.61 1SG 3095 ATOM 3095 C PRO 378 12.233 8.771 30.727 1.000.61 1SG 3096 ATOM 3096 O PRO 378 11.995 8.749 31.934 1.00 0.61 1SG 3097ATOM 3097 N TYR 379 13.028 7.382 30.107 1.00 0.95 1SG 3098 ATOM 3098 CATYR 379 13.729 6.871 30.832 1.00 0.95 1SG 3099 ATOM 3099 CB TYR 37913.263 5.427 30.570 1.00 0.95 1SG 3100 ATOM 3100 CG TYR 379 12.064 5.15831.417 1.00 0.95 1SG 3101 ATOM 3101 CD1 TYR 379 12.247 4.733 32.718 1.000.95 1SG 3102 ATOM 3102 CD2 TYR 379 10.779 5.328 30.943 1.00 0.95 1SG3103 ATOM 3103 CE1 TYR 379 11.172 4.473 33.535 1.00 0.95 1SG 3104 ATOM3104 CE2 TYR 379 9.698 5.067 31.758 1.00 0.95 1SG 3105 ATOM 3105 CZ TYR379 9.892 4.644 33.056 1.00 0.95 1SG 3106 ATOM 3106 OH TYR 379 8.7854.380 33.890 1.00 0.95 1SG 3107 ATOM 3107 C TYR 379 15.159 6.939 30.4341.00 0.95 1SG 3108 ATOM 3108 O TYR 379 15.666 8.002 30.080 1.00 0.95 1SG3109 ATOM 3109 N ALA 380 15.828 5.775 30.546 1.00 1.06 1SG 3110 ATOM3110 CA ALA 380 17.202 5.500 30.231 1.00 1.06 1SG 3111 ATOM 3111 CB ALA380 17.399 4.933 28.827 1.00 1.06 1SG 3112 ATOM 3112 C ALA 380 18.0596.712 30.317 1.00 1.06 1SG 3113 ATOM 3113 O ALA 380 18.337 7.374 29.3191.00 1.06 1SG 3114 ATOM 3114 N PRO 381 18.472 7.026 31.503 1.00 1.12 1SG3115 ATOM 3115 CA PRO 381 19.399 8.099 31.676 1.00 1.12 1SG 3116 ATOM3116 CD PRO 381 17.605 6.884 32.647 1.00 1.12 1SG 3117 ATOM 3117 CB PRO381 19.285 8.554 33.125 1.00 1.12 1SG 3118 ATOM 3118 CG PRO 381 17.8678.122 33.521 1.00 1.12 1SG 3119 ATOM 3119 C PRO 381 20.718 7.501 31.3631.00 1.12 1SG 3120 ATOM 3120 O PRO 381 21.381 7.983 30.448 1.00 1.12 1SG3121 ATOM 3121 N CYS 382 21.112 6.450 32.113 1.00 1.08 1SG 3122 ATOM3122 CA CYS 382 22.296 5.746 31.736 1.00 1.08 1SG 3123 ATOM 3123 CB CYS382 22.622 4.533 32.625 1.00 1.08 1SG 3124 ATOM 3124 SG CYS 382 23.0244.945 34.347 1.00 1.08 1SG 3125 ATOM 3125 C CYS 382 21.873 5.151 30.4501.00 1.08 1SG 3126 ATOM 3126 O CYS 382 22.507 5.326 29.411 1.00 1.08 1SG3127 ATOM 3127 N SER 383 20.723 4.453 30.545 1.00 0.95 1SG 3128 ATOM3128 CA SER 383 20.048 3.804 29.469 1.00 0.95 1SG 3129 ATOM 3129 CB SER383 20.944 3.377 28.291 1.00 0.95 1SG 3130 ATOM 3130 OG SER 383 20.1592.749 27.287 1.00 0.95 1SG 3131 ATOM 3131 C SER 383 19.445 2.556 30.0191.00 0.95 1SG 3132 ATOM 3132 O SER 383 20.114 1.777 30.695 1.00 0.95 1SG3133 ATOM 3133 N GLY 384 18.125 2.394 29.801 1.00 0.78 1SG 3134 ATOM3134 CA GLY 384 17.418 1.189 30.128 1.00 0.78 1SG 3135 ATOM 3135 C GLY384 17.312 1.040 31.606 1.00 0.78 1SG 3136 ATOM 3136 O GLY 384 16.6190.159 32.113 1.00 0.78 1SG 3137 ATOM 3137 N ILE 385 17.988 1.920 32.3531.00 0.63 1SG 3138 ATOM 3138 CA ILE 385 17.940 1.772 33.767 1.00 0.631SG 3139 ATOM 3139 CB ILE 385 19.073 2.459 34.450 1.00 0.63 1SG 3140ATOM 3140 CG2 ILE 385 20.376 1.765 34.023 1.00 0.63 1SG 3141 ATOM 3141CG1 ILE 385 19.029 3.955 34.129 1.00 0.63 1SG 3142 ATOM 3142 CD1 ILE 38520.020 4.766 34.953 1.00 0.63 1SG 3143 ATOM 3143 C ILE 385 16.657 2.36234.216 1.00 0.63 1SG 3144 ATOM 3144 O ILE 385 16.032 3.142 33.500 1.000.63 1SG 3145 ATOM 3145 N HIS 386 16.213 1.967 35.417 1.00 0.53 1SG 3146ATOM 3146 CA HIS 386 14.976 2.478 35.900 1.00 0.53 1SG 3147 ATOM 3147ND1 HIS 386 16.124 −0.108 37.675 1.00 0.53 1SG 3148 ATOM 3148 CG HIS 38615.434 1.053 37.946 1.00 0.53 1SG 3149 ATOM 3149 CB HIS 386 14.388 1.62337.034 1.00 0.53 1SG 3150 ATOM 3150 NE2 HIS 386 16.865 0.624 39.636 1.000.53 1SG 3151 ATOM 3151 CD2 HIS 386 15.900 1.489 39.147 1.00 0.53 1SG3152 ATOM 3152 CE1 HIS 386 16.964 −0.318 38.717 1.00 0.53 1SG 3153 ATOM3153 C HIS 386 15.204 3.858 36.402 1.00 0.53 1SG 3154 ATOM 3154 O HIS386 15.005 4.137 37.582 1.00 0.53 1SG 3155 ATOM 3155 N GLN 387 15.6494.772 35.520 1.00 0.54 1SG 3156 ATOM 3156 CA GLN 387 15.739 6.105 36.0171.00 0.54 1SG 3157 ATOM 3157 CB GLN 387 17.163 6.702 36.102 1.00 0.541SG 3158 ATOM 3158 CG GLN 387 18.117 5.936 37.033 1.00 0.54 1SG 3159ATOM 3159 CD GLN 387 19.222 6.892 37.500 1.00 0.54 1SG 3160 ATOM 3160OE1 GLN 387 19.006 7.647 38.447 1.00 0.54 1SG 3161 ATOM 3161 NE2 GLN 38720.416 6.879 36.846 1.00 0.54 1SG 3162 ATOM 3162 C GLN 387 14.906 6.95735.121 1.00 0.54 1SG 3163 ATOM 3163 O GLN 387 15.108 7.026 33.912 1.000.54 1SG 3164 ATOM 3164 N ARG 388 13.891 7.609 35.701 1.00 0.61 1SG 3165ATOM 3165 CA ARG 388 13.086 8.499 34.926 1.00 0.61 1SG 3166 ATOM 3166 CBARG 388 11.696 7.944 34.556 1.00 0.61 1SG 3167 ATOM 3167 CG ARG 38810.785 7.647 35.749 1.00 0.61 1SG 3168 ATOM 3168 CD ARG 388 10.117 8.88336.359 1.00 0.61 1SG 3169 ATOM 3169 NE ARG 388 9.216 8.393 37.436 1.000.61 1SG 3170 ATOM 3170 CZ ARG 388 7.972 7.947 37.108 1.00 0.61 1SG 3171ATOM 3171 NH1 ARG 388 7.540 8.017 35.814 1.00 0.61 1SG 3172 ATOM 3172NH2 ARG 388 7.172 7.408 38.071 1.00 0.61 1SG 3173 ATOM 3173 C ARG 38812.886 9.691 35.793 1.00 0.61 1SG 3174 ATOM 3174 O ARG 388 12.874 9.56737.017 1.00 0.61 1SG 3175 ATOM 3175 N ALA 389 12.761 10.892 35.199 1.000.51 1SG 3176 ATOM 3176 CA ALA 389 12.540 11.989 36.092 1.00 0.51 1SG3177 ATOM 3177 CB ALA 389 13.730 12.244 37.030 1.00 0.51 1SG 3178 ATOM3178 C ALA 389 12.322 13.253 35.324 1.00 0.51 1SG 3179 ATOM 3179 O ALA389 12.738 13.357 34.172 1.00 0.51 1SG 3180 ATOM 3180 N ILE 390 11.58014.199 35.953 1.00 0.45 1SG 3181 ATOM 3181 CA ILE 390 11.370 15.56935.556 1.00 0.45 1SG 3182 ATOM 3182 CB ILE 390 11.643 15.887 34.117 1.000.45 1SG 3183 ATOM 3183 CG2 ILE 390 10.846 17.142 33.724 1.00 0.45 1SG3184 ATOM 3184 CG1 ILE 390 13.160 16.045 33.937 1.00 0.45 1SG 3185 ATOM3185 CD1 ILE 390 13.600 16.015 32.485 1.00 0.45 1SG 3186 ATOM 3186 C ILE390 9.995 16.000 35.945 1.00 0.45 1SG 3187 ATOM 3187 O ILE 390 9.00115.470 35.449 1.00 0.45 1SG 3188 ATOM 3188 N CYS 391 9.916 17.014 36.8331.00 0.54 1SG 3189 ATOM 3189 CA CYS 391 8.647 17.497 37.294 1.00 0.541SG 3190 ATOM 3190 CB CYS 391 8.144 16.778 38.555 1.00 0.54 1SG 3191ATOM 3191 SG CYS 391 9.209 17.100 39.992 1.00 0.54 1SG 3192 ATOM 3192 CCYS 391 8.809 18.937 37.658 1.00 0.54 1SG 3193 ATOM 3193 O CYS 391 9.90219.495 37.580 1.00 0.54 1SG 3194 ATOM 3194 N VAL 392 7.697 19.582 38.0581.00 0.59 1SG 3195 ATOM 3195 CA VAL 392 7.737 20.963 38.436 1.00 0.591SG 3196 ATOM 3196 CB VAL 392 6.907 21.848 37.556 1.00 0.59 1SG 3197ATOM 3197 CG1 VAL 392 7.473 21.784 36.127 1.00 0.59 1SG 3198 ATOM 3198CG2 VAL 392 5.437 21.410 37.665 1.00 0.59 1SG 3199 ATOM 3199 C VAL 3927.166 21.052 39.810 1.00 0.59 1SG 3200 ATOM 3200 O VAL 392 6.753 20.04840.387 1.00 0.59 1SG 3201 ATOM 3201 N TYR 393 7.149 22.272 40.378 1.000.60 1SG 3202 ATOM 3202 CA TYR 393 6.630 22.456 41.699 1.00 0.60 1SG3203 ATOM 3203 CB TYR 393 6.836 23.876 42.260 1.00 0.60 1SG 3204 ATOM3204 CG TYR 393 6.126 24.866 41.404 1.00 0.60 1SG 3205 ATOM 3205 CD1 TYR393 6.714 25.338 40.254 1.00 0.60 1SG 3206 ATOM 3206 CD2 TYR 393 4.88125.331 41.759 1.00 0.60 1SG 3207 ATOM 3207 CE1 TYR 393 6.067 26.25639.462 1.00 0.60 1SG 3208 ATOM 3208 CE2 TYR 393 4.230 26.250 40.970 1.000.60 1SG 3209 ATOM 3209 CZ TYR 393 4.823 26.713 39.819 1.00 0.60 1SG3210 ATOM 3210 OH TYR 393 4.159 27.656 39.007 1.00 0.60 1SG 3211 ATOM3211 C TYR 393 5.171 22.145 41.679 1.00 0.60 1SG 3212 ATOM 3212 O TYR393 4.610 21.744 42.697 1.00 0.60 1SG 3213 ATOM 3213 N GLY 394 4.50522.293 40.516 1.00 0.60 1SG 3214 ATOM 3214 CA GLY 394 3.110 21.96440.515 1.00 0.60 1SG 3215 ATOM 3215 C GLY 394 2.333 22.935 39.676 1.000.60 1SG 3216 ATOM 3216 O GLY 394 1.318 22.554 39.097 1.00 0.60 1SG 3217ATOM 3217 N ALA 395 2.757 24.212 39.583 1.00 0.71 1SG 3218 ATOM 3218 CAALA 395 1.972 25.126 38.793 1.00 0.71 1SG 3219 ATOM 3219 CB ALA 3951.688 26.467 39.491 1.00 0.71 1SG 3220 ATOM 3220 C ALA 395 2.695 25.42337.512 1.00 0.71 1SG 3221 ATOM 3221 O ALA 395 3.802 24.936 37.287 1.000.71 1SG 3222 ATOM 3222 N GLY 396 2.065 26.231 36.626 1.00 0.84 1SG 3223ATOM 3223 CA GLY 396 2.675 26.569 35.365 1.00 0.84 1SG 3224 ATOM 3224 CGLY 396 1.674 27.323 34.534 1.00 0.84 1SG 3225 ATOM 3225 O GLY 396 0.50927.423 34.914 1.00 0.84 1SG 3226 ATOM 3226 N ASP 397 2.101 27.878 33.3681.00 0.84 1SG 3227 ATOM 3227 CA ASP 397 1.161 28.629 32.573 1.00 0.841SG 3228 ATOM 3228 CB ASP 397 0.726 29.955 33.231 1.00 0.84 1SG 3229ATOM 3229 CG ASP 397 1.937 30.863 33.400 1.00 0.84 1SG 3230 ATOM 3230OD1 ASP 397 3.074 30.403 33.115 1.00 0.84 1SG 3231 ATOM 3231 OD2 ASP 3971.738 32.032 33.826 1.00 0.84 1SG 3232 ATOM 3232 C ASP 397 1.724 28.95231.217 1.00 0.84 1SG 3233 ATOM 3233 O ASP 397 2.707 28.369 30.759 1.000.84 1SG 3234 ATOM 3234 N LEU 398 1.054 29.914 30.540 1.00 0.66 1SG 3235ATOM 3235 CA LEU 398 1.311 30.421 29.215 1.00 0.66 1SG 3236 ATOM 3236 CBLEU 398 0.251 31.444 28.761 1.00 0.66 1SG 3237 ATOM 3237 CG LEU 3980.261 32.769 29.555 1.00 0.66 1SG 3238 ATOM 3238 CD2 LEU 398 0.16732.538 31.071 1.00 0.66 1SG 3239 ATOM 3239 CD1 LEU 398 −0.824 33.72929.043 1.00 0.66 1SG 3240 ATOM 3240 C LEU 398 2.624 31.101 29.156 1.000.66 1SG 3241 ATOM 3241 O LEU 398 3.320 31.020 28.145 1.00 0.66 1SG 3242ATOM 3242 N ASN 399 2.990 31.770 30.256 1.00 0.42 1SG 3243 ATOM 3243 CAASN 399 4.197 32.537 30.295 1.00 0.42 1SG 3244 ATOM 3244 CB ASN 3994.503 33.117 31.686 1.00 0.42 1SG 3245 ATOM 3245 CG ASN 399 3.500 34.22531.973 1.00 0.42 1SG 3246 ATOM 3246 OD1 ASN 399 3.472 34.784 33.068 1.000.42 1SG 3247 ATOM 3247 ND2 ASN 399 2.651 34.552 30.962 1.00 0.42 1SG3248 ATOM 3248 C ASN 399 5.301 31.612 29.940 1.00 0.42 1SG 3249 ATOM3249 O ASN 399 6.294 32.026 29.345 1.00 0.42 1SG 3250 ATOM 3250 N TRP400 5.144 30.328 30.303 1.00 0.48 1SG 3251 ATOM 3251 CA TRP 400 6.14029.358 29.982 1.00 0.48 1SG 3252 ATOM 3252 CB TRP 400 5.794 27.97130.551 1.00 0.48 1SG 3253 ATOM 3253 CG TRP 400 5.842 27.917 32.060 1.000.48 1SG 3254 ATOM 3254 CD2 TRP 400 6.494 26.886 32.817 1.00 0.48 1SG3255 ATOM 3255 CD1 TRP 400 5.256 28.749 32.968 1.00 0.48 1SG 3256 ATOM3256 NE1 TRP 400 5.518 28.314 34.245 1.00 0.48 1SG 3257 ATOM 3257 CE2TRP 400 6.274 27.163 34.166 1.00 0.48 1SG 3258 ATOM 3258 CE3 TRP 4007.212 25.796 32.421 1.00 0.48 1SG 3259 ATOM 3259 CZ2 TRP 400 6.77426.350 35.143 1.00 0.48 1SG 3260 ATOM 3260 CZ3 TRP 400 7.713 24.97633.407 1.00 0.48 1SG 3261 ATOM 3261 CH2 TRP 400 7.499 25.250 34.742 1.000.48 1SG 3262 ATOM 3262 C TRP 400 6.186 29.266 28.495 1.00 0.48 1SG 3263ATOM 3263 O TRP 400 5.401 28.552 27.871 1.00 0.48 1SG 3264 ATOM 3264 NMET 401 7.125 30.019 27.889 1.00 0.87 1SG 3265 ATOM 3265 CA MET 4017.275 30.038 26.470 1.00 0.87 1SG 3266 ATOM 3266 CB MET 401 7.144 31.45025.873 1.00 0.87 1SG 3267 ATOM 3267 CG MET 401 7.296 31.506 24.352 1.000.87 1SG 3268 ATOM 3268 SD MET 401 7.137 33.175 23.648 1.00 0.87 1SG3269 ATOM 3269 CE MET 401 5.352 33.308 23.958 1.00 0.87 1SG 3270 ATOM3270 C MET 401 8.664 29.584 26.198 1.00 0.87 1SG 3271 ATOM 3271 O MET401 9.611 30.061 26.820 1.00 0.87 1SG 3272 ATOM 3272 N LEU 402 8.82628.622 25.277 1.00 1.22 1SG 3273 ATOM 3273 CA LEU 402 10.161 28.20924.982 1.00 1.22 1SG 3274 ATOM 3274 CB LEU 402 10.352 26.681 25.040 1.001.22 1SG 3275 ATOM 3275 CG LEU 402 11.808 26.199 24.855 1.00 1.22 1SG3276 ATOM 3276 CD2 LEU 402 12.722 26.797 25.937 1.00 1.22 1SG 3277 ATOM3277 CD1 LEU 402 12.337 26.438 23.432 1.00 1.22 1SG 3278 ATOM 3278 C LEU402 10.421 28.667 23.589 1.00 1.22 1SG 3279 ATOM 3279 O LEU 402 10.18227.937 22.628 1.00 1.22 1SG 3280 ATOM 3280 N GLN 403 10.903 29.91423.444 1.00 1.25 1SG 3281 ATOM 3281 CA GLN 403 11.186 30.404 22.132 1.001.25 1SG 3282 ATOM 3282 CB GLN 403 10.430 31.699 21.781 1.00 1.25 1SG3283 ATOM 3283 CG GLN 403 10.646 32.188 20.345 1.00 1.25 1SG 3284 ATOM3284 CD GLN 403 11.984 32.908 20.256 1.00 1.25 1SG 3285 ATOM 3285 OE1GLN 403 12.557 33.319 21.264 1.00 1.25 1SG 3286 ATOM 3286 NE2 GLN 40312.499 33.074 19.008 1.00 1.25 1SG 3287 ATOM 3287 C GLN 403 12.64430.700 22.095 1.00 1.25 1SG 3288 ATOM 3288 O GLN 403 13.153 31.47422.905 1.00 1.25 1SG 3289 ATOM 3289 N ASN 404 13.365 30.058 21.160 1.001.18 1SG 3290 ATOM 3290 CA ASN 404 14.766 30.319 21.048 1.00 1.18 1SG3291 ATOM 3291 CB ASN 404 15.651 29.118 21.428 1.00 1.18 1SG 3292 ATOM3292 CG ASN 404 15.347 27.979 20.465 1.00 1.18 1SG 3293 ATOM 3293 OD1ASN 404 14.187 27.658 20.212 1.00 1.18 1SG 3294 ATOM 3294 ND2 ASN 40416.417 27.355 19.905 1.00 1.18 1SG 3295 ATOM 3295 C ASN 404 15.02830.635 19.616 1.00 1.18 1SG 3296 ATOM 3296 O ASN 404 14.553 29.94218.718 1.00 1.18 1SG 3297 ATOM 3297 N HIS 405 15.777 31.723 19.363 1.001.25 1SG 3298 ATOM 3298 CA HIS 405 16.081 32.050 18.006 1.00 1.25 1SG3299 ATOM 3299 ND1 HIS 405 17.333 35.227 18.178 1.00 1.25 1SG 3300 ATOM3300 CG HIS 405 16.159 34.558 18.442 1.00 1.25 1SG 3301 ATOM 3301 CB HIS405 15.606 33.455 17.589 1.00 1.25 1SG 3302 ATOM 3302 NE2 HIS 405 16.50736.109 20.044 1.00 1.25 1SG 3303 ATOM 3303 CD2 HIS 405 15.668 35.10919.585 1.00 1.25 1SG 3304 ATOM 3304 CE1 HIS 405 17.493 36.143 19.1671.00 1.25 1SG 3305 ATOM 3305 C HIS 405 17.563 31.999 17.865 1.00 1.251SG 3306 ATOM 3306 O HIS 405 18.289 32.762 18.501 1.00 1.25 1SG 3307ATOM 3307 N HIS 406 18.059 31.061 17.039 1.00 1.34 1SG 3308 ATOM 3308 CAHIS 406 19.469 30.979 16.833 1.00 1.34 1SG 3309 ATOM 3309 ND1 HIS 40620.138 27.798 15.998 1.00 1.34 1SG 3310 ATOM 3310 CG HIS 406 19.64028.464 17.096 1.00 1.34 1SG 3311 ATOM 3311 CB HIS 406 20.136 29.80117.563 1.00 1.34 1SG 3312 ATOM 3312 NE2 HIS 406 18.540 26.508 16.8521.00 1.34 1SG 3313 ATOM 3313 CD2 HIS 406 18.665 27.662 17.605 1.00 1.341SG 3314 ATOM 3314 CE1 HIS 406 19.445 26.635 15.898 1.00 1.34 1SG 3315ATOM 3315 C HIS 406 19.681 30.773 15.376 1.00 1.34 1SG 3316 ATOM 3316 OHIS 406 19.016 29.947 14.750 1.00 1.34 1SG 3317 ATOM 3317 N LEU 40720.607 31.545 14.784 1.00 1.28 1SG 3318 ATOM 3318 CA LEU 407 20.87631.378 13.388 1.00 1.28 1SG 3319 ATOM 3319 CB LEU 407 20.642 32.64912.554 1.00 1.28 1SG 3320 ATOM 3320 CG LEU 407 20.930 32.459 11.052 1.001.28 1SG 3321 ATOM 3321 CD2 LEU 407 20.939 33.806 10.314 1.00 1.28 1SG3322 ATOM 3322 CD1 LEU 407 19.969 31.440 10.426 1.00 1.28 1SG 3323 ATOM3323 C LEU 407 22.316 31.025 13.267 1.00 1.28 1SG 3324 ATOM 3324 O LEU407 23.176 31.685 13.848 1.00 1.28 1SG 3325 ATOM 3325 N LEU 408 22.61929.948 12.523 1.00 0.98 1SG 3326 ATOM 3326 CA LEU 408 23.988 29.58012.355 1.00 0.98 1SG 3327 ATOM 3327 CB LEU 408 24.238 28.067 12.481 1.000.98 1SG 3328 ATOM 3328 CG LEU 408 23.926 27.507 13.882 1.00 0.98 1SG3329 ATOM 3329 CD2 LEU 408 24.436 26.067 14.035 1.00 0.98 1SG 3330 ATOM3330 CD1 LEU 408 22.433 27.650 14.219 1.00 0.98 1SG 3331 ATOM 3331 C LEU408 24.374 29.979 10.973 1.00 0.98 1SG 3332 ATOM 3332 O LEU 408 24.00629.323 10.000 1.00 0.98 1SG 3333 ATOM 3333 N ALA 409 25.118 31.09210.852 1.00 0.75 1SG 3334 ATOM 3334 CA ALA 409 25.528 31.520 9.551 1.000.75 1SG 3335 ATOM 3335 CB ALA 409 25.446 33.044 9.357 1.00 0.75 1SG3336 ATOM 3336 C ALA 409 26.957 31.131 9.400 1.00 0.75 1SG 3337 ATOM3337 O ALA 409 27.838 31.985 9.305 1.00 0.75 1SG 3338 ATOM 3338 N ASN410 27.227 29.814 9.375 1.00 0.94 1SG 3339 ATOM 3339 CA ASN 410 28.58029.382 9.219 1.00 0.94 1SG 3340 ATOM 3340 CB ASN 410 28.978 28.24510.179 1.00 0.94 1SG 3341 ATOM 3341 CG ASN 410 30.478 28.013 10.055 1.000.94 1SG 3342 ATOM 3342 OD1 ASN 410 31.017 27.886 8.956 1.00 0.94 1SG3343 ATOM 3343 ND2 ASN 410 31.179 27.960 11.219 1.00 0.94 1SG 3344 ATOM3344 C ASN 410 28.712 28.860 7.831 1.00 0.94 1SG 3345 ATOM 3345 O ASN410 28.247 27.765 7.521 1.00 0.94 1SG 3346 ATOM 3346 N LYS 411 29.34329.652 6.946 1.00 1.25 1SG 3347 ATOM 3347 CA LYS 411 29.526 29.201 5.6021.00 1.25 1SG 3348 ATOM 3348 CB LYS 411 29.075 30.218 4.539 1.00 1.251SG 3349 ATOM 3349 CG LYS 411 29.273 29.730 3.103 1.00 1.25 1SG 3350ATOM 3350 CD LYS 411 28.365 28.557 2.728 1.00 1.25 1SG 3351 ATOM 3351 CELYS 411 26.892 28.942 2.570 1.00 1.25 1SG 3352 ATOM 3352 NZ LYS 41126.707 29.735 1.334 1.00 1.25 1SG 3353 ATOM 3353 C LYS 411 30.990 28.9935.424 1.00 1.25 1SG 3354 ATOM 3354 O LYS 411 31.779 29.929 5.541 1.001.25 1SG 3355 ATOM 3355 N PHE 412 31.397 27.741 5.153 1.00 1.19 1SG 3356ATOM 3356 CA PHE 412 32.792 27.490 4.966 1.00 1.19 1SG 3357 ATOM 3357 CBPHE 412 33.366 26.442 5.936 1.00 1.19 1SG 3358 ATOM 3358 CG PHE 41232.663 25.154 5.680 1.00 1.19 1SG 3359 ATOM 3359 CD1 PHE 412 31.44224.897 6.261 1.00 1.19 1SG 3360 ATOM 3360 CD2 PHE 412 33.224 24.2014.861 1.00 1.19 1SG 3361 ATOM 3361 CE1 PHE 412 30.790 23.709 6.027 1.001.19 1SG 3362 ATOM 3362 CE2 PHE 412 32.576 23.011 4.624 1.00 1.19 1SG3363 ATOM 3363 CZ PHE 412 31.357 22.764 5.207 1.00 1.19 1SG 3364 ATOM3364 C PHE 412 32.968 26.965 3.583 1.00 1.19 1SG 3365 ATOM 3365 O PHE412 32.225 26.092 3.136 1.00 1.19 1SG 3366 ATOM 3366 N ASP 413 33.95527.516 2.855 1.00 1.00 1SG 3367 ATOM 3367 CA ASP 413 34.215 27.045 1.5311.00 1.00 1SG 3368 ATOM 3368 CB ASP 413 33.860 28.057 0.426 1.00 1.001SG 3369 ATOM 3369 CG ASP 413 34.715 29.305 0.606 1.00 1.00 1SG 3370ATOM 3370 OD1 ASP 413 35.210 29.532 1.742 1.00 1.00 1SG 3371 ATOM 3371OD2 ASP 413 34.880 30.053 −0.394 1.00 1.00 1SG 3372 ATOM 3372 C ASP 41335.680 26.782 1.450 1.00 1.00 1SG 3373 ATOM 3373 O ASP 413 36.478 27.3742.175 1.00 1.00 1SG 3374 ATOM 3374 N PRO 414 36.046 25.872 0.598 1.000.95 1SG 3375 ATOM 3375 CA PRO 414 37.447 25.602 0.457 1.00 0.95 1SG3376 ATOM 3376 CD PRO 414 35.245 24.668 0.436 1.00 0.95 1SG 3377 ATOM3377 CB PRO 414 37.551 24.216 −0.173 1.00 0.95 1SG 3378 ATOM 3378 CG PRO414 36.254 23.519 0.273 1.00 0.95 1SG 3379 ATOM 3379 C PRO 414 38.05826.684 −0.364 1.00 0.95 1SG 3380 ATOM 3380 O PRO 414 37.367 27.249−1.211 1.00 0.95 1SG 3381 ATOM 3381 N LYS 415 39.341 27.005 −0.123 1.000.74 1SG 3382 ATOM 3382 CA LYS 415 39.965 28.025 −0.908 1.00 0.74 1SG3383 ATOM 3383 CB LYS 415 40.572 29.163 −0.069 1.00 0.74 1SG 3384 ATOM3384 CG LYS 415 39.526 29.992 0.680 1.00 0.74 1SG 3385 ATOM 3385 CD LYS415 40.123 30.909 1.749 1.00 0.74 1SG 3386 ATOM 3386 CE LYS 415 40.85532.124 1.174 1.00 0.74 1SG 3387 ATOM 3387 NZ LYS 415 39.878 33.091 0.6271.00 0.74 1SG 3388 ATOM 3388 C LYS 415 41.085 27.375 −1.645 1.00 0.741SG 3389 ATOM 3389 O LYS 415 42.076 26.958 −1.047 1.00 0.74 1SG 3390ATOM 3390 N VAL 416 40.945 27.255 −2.977 1.00 0.63 1SG 3391 ATOM 3391 CAVAL 416 41.996 26.657 −3.739 1.00 0.63 1SG 3392 ATOM 3392 CB VAL 41641.559 25.457 −4.527 1.00 0.63 1SG 3393 ATOM 3393 CG1 VAL 416 42.75324.955 −5.356 1.00 0.63 1SG 3394 ATOM 3394 CG2 VAL 416 40.992 24.411−3.552 1.00 0.63 1SG 3395 ATOM 3395 C VAL 416 42.459 27.680 −4.717 1.000.63 1SG 3396 ATOM 3396 O VAL 416 41.658 28.268 −5.443 1.00 0.63 1SG3397 ATOM 3397 N ASP 417 43.779 27.935 −4.745 1.00 0.87 1SG 3398 ATOM3398 CA ASP 417 44.292 28.887 −5.681 1.00 0.87 1SG 3399 ATOM 3399 CB ASP417 44.975 30.101 −5.025 1.00 0.87 1SG 3400 ATOM 3400 CG ASP 417 46.17029.617 −4.215 1.00 0.87 1SG 3401 ATOM 3401 OD1 ASP 417 46.089 28.499−3.641 1.00 0.87 1SG 3402 ATOM 3402 OD2 ASP 417 47.185 30.363 −4.1631.00 0.87 1SG 3403 ATOM 3403 C ASP 417 45.313 28.182 −6.506 1.00 0.871SG 3404 ATOM 3404 O ASP 417 46.200 27.512 −5.979 1.00 0.87 1SG 3405ATOM 3405 N ASP 418 45.196 28.296 −7.841 1.00 1.07 1SG 3406 ATOM 3406 CAASP 418 46.158 27.658 −8.684 1.00 1.07 1SG 3407 ATOM 3407 CB ASP 41845.559 26.587 −9.613 1.00 1.07 1SG 3408 ATOM 3408 CG ASP 418 44.56327.255 −10.551 1.00 1.07 1SG 3409 ATOM 3409 OD1 ASP 418 43.874 28.211−10.104 1.00 1.07 1SG 3410 ATOM 3410 OD2 ASP 418 44.474 26.813 −11.7271.00 1 07 1SG 3411 ATOM 3411 C ASP 418 46.757 28.717 −9.545 1.00 1.071SG 3412 ATOM 3412 O ASP 418 46.048 29.528 −10.138 1.00 1.07 1SG 3413ATOM 3413 N ASN 419 48.099 28.750 −9.615 1.00 0.99 1SG 3414 ATOM 3414 CAASN 419 48.738 29.722 −10.445 1.00 0.99 1SG 3415 ATOM 3415 CB ASN 41949.641 30.700 −9.674 1.00 0.99 1SG 3416 ATOM 3416 CG ASN 419 50.76229.901 −9.022 1.00 0.99 1SG 3417 ATOM 3417 OD1 ASN 419 50.525 28.861−8.409 1.00 0.99 1SG 3418 ATOM 3418 ND2 ASN 419 52.021 30.396 −9.1631.00 0.99 1SG 3419 ATOM 3419 C ASN 419 49.600 28.973 −11.403 1.00 0.991SG 3420 ATOM 3420 O ASN 419 50.332 28.063 −11.016 1.00 0.99 1SG 3421ATOM 3421 N ALA 420 49.513 29.324 −12.698 1.00 0.96 1SG 3422 ATOM 3422CA ALA 420 50.335 28.657 −13.660 1.00 0.96 1SG 3423 ATOM 3423 CB ALA 42049.553 28.159 −14.890 1.00 0.96 1SG 3424 ATOM 3424 C ALA 420 51.33129.650 −14.140 1.00 0.96 1SG 3425 ATOM 3425 O ALA 420 51.052 30.438−15.046 1.00 0.96 1SG 3426 ATOM 3426 N LEU 421 52.528 29.654 −13.5321.00 1.10 1SG 3427 ATOM 3427 CA LEU 421 53.532 30.576 −13.962 1.00 1.101SG 3428 ATOM 3428 CB LEU 421 54.083 31.461 −12.832 1.00 1.10 1SG 3429ATOM 3429 CG LEU 421 55.158 32.460 −13.300 1.00 1.10 1SG 3430 ATOM 3430CD2 LEU 421 55.859 33.126 −12.104 1.00 1.10 1SG 3431 ATOM 3431 CD1 LEU421 54.586 33.473 −14.297 1.00 1.10 1SG 3432 ATOM 3432 C LEU 421 54.67129.775 −14.490 1.00 1.10 1SG 3433 ATOM 3433 O LEU 421 55.245 28.951−13.779 1.00 1.10 1SG 3434 ATOM 3434 N GLN 422 55.013 29.986 −15.7721.00 1.00 1SG 3435 ATOM 3435 CA GLN 422 56.117 29.272 −16.334 1.00 1.001SG 3436 ATOM 3436 CB GLN 422 55.738 28.390 −17.536 1.00 1.00 1SG 3437ATOM 3437 CG GLN 422 56.922 27.628 −18.130 1.00 1.00 1SG 3438 ATOM 3438CD GLN 422 56.410 26.804 −19.303 1.00 1.00 1SG 3439 ATOM 3439 OE1 GLN422 57.169 26.091 −19.957 1.00 1.00 1SG 3440 ATOM 3440 NE2 GLN 42255.080 26.895 −19.575 1.00 1.00 1SG 3441 ATOM 3441 C GLN 422 57.08330.296 −16.821 1.00 1.00 1SG 3442 ATOM 3442 O GLN 422 56.710 31.220−17.541 1.00 1.00 1SG 3443 ATOM 3443 N CYS 423 58.362 30.164 −16.4191.00 0.94 1SG 3444 ATOM 3444 CA CYS 423 59.335 31.108 −16.872 1.00 0.941SG 3445 ATOM 3445 CB CYS 423 60.111 31.790 −15.729 1.00 0.94 1SG 3446ATOM 3446 SG CYS 423 61.335 32.986 −16.341 1.00 0.94 1SG 3447 ATOM 3447C CYS 423 60.324 30.355 −17.692 1.00 0.94 1SG 3448 ATOM 3448 O CYS 42360.885 29.356 −17.241 1.00 0.94 1SG 3449 ATOM 3449 N LEU 424 60.54830.808 −18.937 1.00 1.21 1SG 3450 ATOM 3450 CA LEU 424 61.505 30.142−19.766 1.00 1.21 1SG 3451 ATOM 3451 CB LEU 424 60.921 29.619 −21.0851.00 1.21 1SG 3452 ATOM 3452 CG LEU 424 61.956 28.907 −21.978 1.00 1.211SG 3453 ATOM 3453 CD2 LEU 424 61.395 28.635 −23.383 1.00 1.21 1SG 3454ATOM 3454 CD1 LEU 424 62.494 27.638 −21.297 1.00 1.21 1SG 3455 ATOM 3455C LEU 424 62.546 31.152 −20.111 1.00 1.21 1SG 3456 ATOM 3456 O LEU 42462.234 32.247 −20.578 1.00 1.21 1SG 3457 ATOM 3457 N GLU 425 63.82430.814 −19.868 1.00 1.33 1SG 3458 ATOM 3458 CA GLU 425 64.869 31.733−20.196 1.00 1.33 1SG 3459 ATOM 3459 CB GLU 425 65.675 32.212 −18.9721.00 1.33 1SG 3460 ATOM 3460 CG GLU 425 66.378 31.087 −18.204 1.00 1.331SG 3461 ATOM 3461 CD GLU 425 67.711 30.796 −18.879 1.00 1.33 1SG 3462ATOM 3462 OE1 GLU 425 68.120 31.598 −19.761 1.00 1.33 1SG 3463 ATOM 3463OE2 GLU 425 68.342 29.767 −18.517 1.00 1.33 1SG 3464 ATOM 3464 C GLU 42565.800 31.022 −21.115 1.00 1.33 1SG 3465 ATOM 3465 O GLU 425 66.12229.854 −20.911 1.00 1.33 1SG 3466 ATOM 3466 N GLU 426 66.241 31.717−22.181 1.00 1.23 1SG 3467 ATOM 3467 CA GLU 426 67.163 31.107 −23.0881.00 1.23 1SG 3468 ATOM 3468 CB GLU 426 66.665 31.075 −24.542 1.00 1.231SG 3469 ATOM 3469 CG GLU 426 67.651 30.415 −25.510 1.00 1.23 1SG 3470ATOM 3470 CD GLU 426 67.039 30.452 −26.904 1.00 1.23 1SG 3471 ATOM 3471OE1 GLU 426 65.900 30.973 −27.038 1.00 1.23 1SG 3472 ATOM 3472 OE2 GLU426 67.699 29.949 −27.852 1.00 1.23 1SG 3473 ATOM 3473 C GLU 426 68.40031.933 −23.061 1.00 1.23 1SG 3474 ATOM 3474 O GLU 426 68.348 33.153−23.187 1.00 1.23 1SG 3475 ATOM 3475 N TYR 427 69.564 31.278 −22.8711.00 1.13 1SG 3476 ATOM 3476 CA TYR 427 70.785 32.013 −22.851 1.00 1.131SG 3477 ATOM 3477 CB TYR 427 71.594 31.829 −21.555 1.00 1.13 1SG 3478ATOM 3478 CG TYR 427 72.836 32.646 −21.666 1.00 1.13 1SG 3479 ATOM 3479CD1 TYR 427 73.951 32.149 −22.299 1.00 1.13 1SG 3480 ATOM 3480 CD2 TYR427 72.883 33.915 −21.134 1.00 1.13 1SG 3481 ATOM 3481 CE1 TYR 42775.097 32.905 −22.399 1.00 1.13 1SG 3482 ATOM 3482 CE2 TYR 427 74.02334.674 −21.231 1.00 1.13 1SG 3483 ATOM 3483 CZ TYR 427 75.132 34.170−21.864 1.00 1.13 1SG 3484 ATOM 3484 OH TYR 427 76.306 34.946 −21.9651.00 1.13 1SG 3485 ATOM 3485 C TYR 427 71.617 31.500 −23.979 1.00 1.131SG 3486 ATOM 3486 O TYR 427 71.699 30.295 −24.199 1.00 1.13 1SG 3487ATOM 3487 N LEU 428 72.234 32.420 −24.740 1.00 1.11 1SG 3488 ATOM 3488CA LEU 428 73.060 31.993 −25.828 1.00 1.11 1SG 3489 ATOM 3489 CB LEU 42872.627 32.558 −27.191 1.00 1.11 1SG 3490 ATOM 3490 CG LEU 428 71.23632.075 −27.641 1.00 1.11 1SG 3491 ATOM 3491 CD2 LEU 428 70.963 32.447−29.107 1.00 1.11 1SG 3492 ATOM 3492 CD1 LEU 428 70.137 32.570 −26.6871.00 1.11 1SG 3493 ATOM 3493 C LEU 428 74.434 32.503 −25.553 1.00 1.111SG 3494 ATOM 3494 O LEU 428 74.606 33.594 −25.011 1.00 1.11 1SG 3495ATOM 3495 N ARG 429 75.456 31.705 −25.907 1.00 1.23 1SG 3496 ATOM 3496CA ARG 429 76.802 32.142 −25.689 1.00 1.23 1SG 3497 ATOM 3497 CB ARG 42977.692 31.081 −25.017 1.00 1.23 1SG 3498 ATOM 3498 CG ARG 429 77.28530.760 −23.579 1.00 1.23 1SG 3499 ATOM 3499 CD ARG 429 77.814 31.762−22.550 1.00 1.23 1SG 3500 ATOM 3500 NE ARG 429 79.300 31.664 −22.5471.00 1.23 1SG 3501 ATOM 3501 CZ ARG 429 80.037 32.411 −23.420 1.00 1.231SG 3502 ATOM 3502 NH1 ARG 429 79.415 33.258 −24.291 1.00 1.23 1SG 3503ATOM 3503 NH2 ARG 429 81.399 32.313 −23.420 1.00 1.23 1SG 3504 ATOM 3504C ARG 429 77.385 32.421 −27.030 1.00 1.23 1SG 3505 ATOM 3505 O ARG 42977.200 31.656 −27.973 1.00 1.23 1SG 3506 ATOM 3506 N TYR 430 78.09233.558 −27.153 1.00 1.38 1SG 3507 ATOM 3507 CA TYR 430 78.699 33.884−28.405 1.00 1.38 1SG 3508 ATOM 3508 CB TYR 430 78.366 35.301 −28.8981.00 1.38 1SG 3509 ATOM 3509 CG TYR 430 79.049 35.510 −30.206 1.00 1.381SG 3510 ATOM 3510 CD1 TYR 430 80.360 35.928 −30.248 1.00 1.38 1SG 3511ATOM 3511 CD2 TYR 430 78.383 35.289 −31.389 1.00 1.38 1SG 3512 ATOM 3512CE1 TYR 430 80.996 36.122 −31.453 1.00 1.38 1SG 3513 ATOM 3513 CE2 TYR430 79.013 35.479 −32.594 1.00 1.38 1SG 3514 ATOM 3514 CZ TYR 430 80.32035.896 −32.629 1.00 1.38 1SG 3515 ATOM 3515 OH TYR 430 80.970 36.095−33.867 1.00 1.38 1SG 3516 ATOM 3516 C TYR 430 80.172 33.815 −28.1971.00 1.38 1SG 3517 ATOM 3517 O TYR 430 80.695 34.327 −27.210 1.00 1.381SG 3518 ATOM 3518 N LYS 431 80.884 33.152 −29.126 1.00 1.22 1SG 3519ATOM 3519 CA LYS 431 82.305 33.059 −28.986 1.00 1.22 1SG 3520 ATOM 3520CB LYS 431 82.840 31.618 −29.059 1.00 1.22 1SG 3521 ATOM 3521 CG LYS 43184.360 31.524 −28.904 1.00 1.22 1SG 3522 ATOM 3522 CD LYS 431 84.85731.909 −27.509 1.00 1.22 1SG 3523 ATOM 3523 CE LYS 431 86.376 31.814−27.353 1.00 1.22 1SG 3524 ATOM 3524 NZ LYS 431 86.806 30.402 −27.4401.00 1.22 1SG 3525 ATOM 3525 C LYS 431 82.904 33.811 −30.125 1.00 1.221SG 3526 ATOM 3526 O LYS 431 82.400 33.770 −31.246 1.00 1.22 1SG 3527ATOM 3527 N ALA 432 83.997 34.545 −29.853 1.00 0.92 1SG 3528 ATOM 3528CA ALA 432 84.635 35.283 −30.897 1.00 0.92 1SG 3529 ATOM 3529 CB ALA 43285.383 36.534 −30.404 1.00 0.92 1SG 3530 ATOM 3530 C ALA 432 85.64234.374 −31.517 1.00 0.92 1SG 3531 ATOM 3531 O ALA 432 85.877 33.269−31.031 1.00 0.92 1SG 3532 ATOM 3532 N ILE 433 86.250 34.818 −32.6311.00 0.82 1SG 3533 ATOM 3533 CA ILE 433 87.238 34.003 −33.267 1.00 0.821SG 3534 ATOM 3534 CB ILE 433 87.057 33.889 −34.754 1.00 0.82 1SG 3535ATOM 3535 CG2 ILE 433 87.269 35.283 −35.364 1.00 0.82 1SG 3536 ATOM 3536CG1 ILE 433 87.988 32.807 −35.326 1.00 0.82 1SG 3537 ATOM 3537 CD1 ILE433 87.639 31.394 −34.861 1.00 0.82 1SG 3538 ATOM 3538 C ILE 433 88.55734.649 −33.028 1.00 0.82 1SG 3539 ATOM 3539 O ILE 433 88.683 35.874−33.085 1.00 0.82 1SG 3540 ATOM 3540 N TYR 434 89.583 33.834 −32.7261.00 0.64 1SG 3541 ATOM 3541 CA TYR 434 90.883 34.381 −32.493 1.00 0.641SG 3542 ATOM 3542 CB TYR 434 91.465 34.022 −31.115 1.00 0.64 1SG 3543ATOM 3543 CG TYR 434 92.810 34.656 −31.013 1.00 0.64 1SG 3544 ATOM 3544CD1 TYR 434 92.933 35.980 −30.655 1.00 0.64 1SG 3545 ATOM 3545 CD2 TYR434 93.946 33.928 −31.274 1.00 0.64 1SG 3546 ATOM 3546 CE1 TYR 43494.173 36.566 −30.560 1.00 0.64 1SG 3547 ATOM 3547 CE2 TYR 434 95.19034.509 −31.181 1.00 0.64 1SG 3548 ATOM 3548 CZ TYR 434 95.303 35.831−30.824 1.00 0.64 1SG 3549 ATOM 3549 OH TYR 434 96.577 36.431 −30.7261.00 0.64 1SG 3550 ATOM 3550 C TYR 434 91.788 33.797 −33.524 1.00 0.641SG 3551 ATOM 3551 O TYR 434 91.516 32.726 −34.069 1.00 0.64 1SG 3552ATOM 3552 N GLY 435 92.886 34.505 −33.835 1.00 0.55 1SG 3553 ATOM 3553CA GLY 435 93.804 33.999 −34.809 1.00 0.55 1SG 3554 ATOM 3554 C GLY 43594.811 35.068 −35.061 1.00 0.55 1SG 3555 ATOM 3555 O GLY 435 94.49536.256 −35.036 1.00 0.55 1SG 3556 ATOM 3556 N THR 436 96.067 34.659−35.315 1.00 0.92 1SG 3557 ATOM 3557 CA THR 436 97.095 35.617 −35.5781.00 0.92 1SG 3558 ATOM 3558 CB THR 436 98.311 35.448 −34.715 1.00 0.921SG 3559 ATOM 3559 OG1 THR 436 99.202 36.537 −34.902 1.00 0.92 1SG 3560ATOM 3560 CG2 THR 436 99.000 34.125 −35.087 1.00 0.92 1SG 3561 ATOM 3561C THR 436 97.526 35.420 −36.991 1.00 0.92 1SG 3562 ATOM 3562 O THR 43697.240 34.390 −37.599 1.00 0.92 1SG 3563 ATOM 3563 N GLU 437 98.21136.427 −37.559 1.00 1.23 1SG 3564 ATOM 3564 CA GLU 437 98.663 36.306−38.909 1.00 1.23 1SG 3565 ATOM 3565 CB GLU 437 99.176 37.631 −39.5031.00 1.23 1SG 3566 ATOM 3566 CG GLU 437 99.495 37.561 −40.998 1.00 1.231SG 3567 ATOM 3567 CD GLU 437 98.177 37.494 −41.757 1.00 1.23 1SG 3568ATOM 3568 OE1 GLU 437 97.108 37.506 −41.091 1.00 1.23 1SG 3569 ATOM 3569OE2 GLU 437 98.222 37.431 −43.015 1.00 1.23 1SG 3570 ATOM 3570 C GLU 43799.791 35.329 −38.898 1.00 1.23 1SG 3571 ATOM 3571 O GLU 437 100.17534.823 −37.846 1.00 1.23 1SG 3572 ATOM 3572 N LEU 438 100.341 35.024−40.087 1.00 1.30 1SG 3573 ATOM 3573 CA LEU 438 101.430 34.100 −40.1521.00 1.30 1SG 3574 ATOM 3574 CB LEU 438 101.968 33.920 −41.588 1.00 1.301SG 3575 ATOM 3575 CG LEU 438 103.019 32.805 −41.801 1.00 1.30 1SG 3576ATOM 3576 CD2 LEU 438 104.232 32.923 −40.854 1.00 1.30 1SG 3577 ATOM3577 CD1 LEU 438 103.461 32.753 −43.273 1.00 1.30 1SG 3578 ATOM 3578 CLEU 438 102.515 34.712 −39.281 1.00 1.30 1SG 3579 ATOM 3579 O LEU 438102.913 34.055 −38.283 1.00 1.30 1SG 3580 ATOM 3580 OXT LEU 438 102.96135.843 −39.605 1.00 1.30 1SG 3581 END

[0586] TABLE 7 Core 2c human model ATOM 1 N LEU 1 −23.456 −7.859 11.2191.00 0.43 1SG 2 ATOM 2 CA LEU 1 −23.436 −6.655 12.080 1.00 0.43 1SG 3ATOM 3 CB LEU 1 −23.337 −7.041 13.568 1.00 0.43 1SG 4 ATOM 4 CG LEU 1−24.604 −7.722 14.126 1.00 0.43 1SG 5 ATOM 5 CD2 LEU 1 −24.895 −9.06413.433 1.00 0.43 1SG 6 ATOM 6 CD1 LEU 1 −25.802 −6.759 14.100 1.00 0.431SG 7 ATOM 7 C LEU 1 −22.274 −5.794 11.729 1.00 0.43 1SG 8 ATOM 8 O LEU1 −21.548 −6.069 10.774 1.00 0.43 1SG 9 ATOM 9 N VAL 2 −22.077 −4.70512.491 1.00 0.63 1SG 10 ATOM 10 CA VAL 2 −20.990 −3.831 12.186 1.00 0.631SG 11 ATOM 11 CB VAL 2 −21.290 −2.387 12.463 1.00 0.63 1SG 12 ATOM 12CG1 VAL 2 −20.033 −1.561 12.145 1.00 0.63 1SG 13 ATOM 13 CG2 VAL 2−22.534 −1.973 11.658 1.00 0.63 1SG 14 ATOM 14 C VAL 2 −19.854 −4.20813.072 1.00 0.63 1SG 15 ATOM 15 O VAL 2 −19.891 −3.972 14.278 1.00 0.631SG 16 ATOM 16 N GLU 3 −18.806 −4.821 12.494 1.00 0.96 1SG 17 ATOM 17 CAGLU 3 −17.680 −5.135 13.314 1.00 0.96 1SG 18 ATOM 18 CB GLU 3 −16.660−6.070 12.641 1.00 0.96 1SG 19 ATOM 19 CG GLU 3 −15.544 −6.526 13.5801.00 0.96 1SG 20 ATOM 20 CD GLU 3 −16.153 −7.486 14.592 1.00 0.96 1SG 21ATOM 21 OE1 GLU 3 −16.963 −7.024 15.440 1.00 0.96 1SG 22 ATOM 22 0E2 GLU3 −15.817 −8.698 14.526 1.00 0.96 1SG 23 ATOM 23 C GLU 3 −17.019 −3.82513.565 1.00 0.96 1SG 24 ATOM 24 O GLU 3 −16.811 −3.047 12.636 1.00 0.961SG 25 ATOM 25 N TYR 4 −16.692 −3.531 14.837 1.00 0.95 1SG 26 ATOM 26 CATYR 4 −16.098 −2.259 15.116 1.00 0.95 1SG 27 ATOM 27 CB TYR 4 −15.798−2.021 16.604 1.00 0.95 1SG 28 ATOM 28 CG TYR 4 −17.133 −1.848 17.2441.00 0.95 1SG 29 ATOM 29 CD1 TYR 4 −17.758 −0.622 17.220 1.00 0.95 1SG30 ATOM 30 CD2 TYR 4 −17.765 −2.908 17.855 1.00 0.95 1SG 31 ATOM 31 CElTYR 4 −18.993 −0.454 17.801 1.00 0.95 1SG 32 ATOM 32 CE2 TYR 4 −19.000−2.745 18.438 1.00 0.95 1SG 33 ATOM 33 CZ TYR 4 −19.615 −1.517 18.4121.00 0.95 1SG 34 ATOM 34 OH TYR 4 −20.883 −1.347 19.009 1.00 0.95 1SG 35ATOM 35 C TYR 4 −14.845 −2.156 14.328 1.00 0.95 1SG 36 ATOM 36 O TYR 4−13.887 −2.897 14.543 1.00 0.95 1SG 37 ATOM 37 N SER 5 −14.838 −1.21113.373 1.00 0.66 1SG 38 ATOM 38 CA SER 5 −13.708 −1.076 12.513 1.00 0.661SG 39 ATOM 39 CB SER 5 −14.097 −1.057 11.033 1.00 0.66 1SG 40 ATOM 40OG SER 5 −14.626 −2.320 10.658 1.00 0.66 1SG 41 ATOM 41 C SER 5 −13.0280.216 12.810 1.00 0.66 1SG 42 ATOM 42 O SER 5 −13.667 1.260 12.937 1.000.66 1SG 43 ATOM 43 N LEU 6 −11.690 0.158 12.936 1.00 0.52 1SG 44 ATOM44 CA LEU 6 −10.916 1.340 13.169 1.00 0.52 1SG 45 ATOM 45 CB LEU 6−9.827 1.172 14.248 1.00 0.52 1SG 46 ATOM 46 CG LEU 6 −10.347 0.79015.643 1.00 0.52 1SG 47 ATOM 47 CD2 LEU 6 −11.485 1.718 16.096 1.00 0.521SG 48 ATOM 48 CD1 LEU 6 −9.196 0.713 16.662 1.00 0.52 1SG 49 ATOM 49 CLEU 6 −10.162 1.569 11.906 1.00 0.52 1SG 50 ATOM 50 O LEU 6 −9.463 0.67311.438 1.00 0.52 1SG 51 ATOM 51 N SER 7 −10.284 2.768 11.308 1.00 0.521SG 52 ATOM 52 CA SER 7 −9.549 3.039 10.106 1.00 0.52 1SG 53 ATOM 53 CBSER 7 −10.274 3.973 9.120 1.00 0.52 1SG 54 ATOM 54 OG SER 7 −11.4703.371 8.653 1.00 0.52 1SG 55 ATOM 55 C SER 7 −8.292 3.742 10.493 1.000.52 1SG 56 ATOM 56 O SER 7 −8.233 4.441 11.505 1.00 0.52 1SG 57 ATOM 57N THR 8 −7.232 3.553 9.686 1.00 0.46 1SG 58 ATOM 58 CA THR 8 −6.0014.245 9.926 1.00 0.46 1SG 59 ATOM 59 CB THR 8 −4.792 3.391 9.697 1.000.46 1SG 60 ATOM 60 OGI THR 8 −4.813 2.272 10.570 1.00 0.46 1SG 61 ATOM61 CG2 THR 8 −3.522 4.231 9.927 1.00 0.46 1SG 62 ATOM 62 C THR 8 −5.9625.342 8.911 1.00 0.46 1SG 63 ATOM 63 O THR 8 −6.141 5.093 7.719 1.000.46 1SG 64 ATOM 64 N SER 9 5.749 6.597 9.354 1.00 0.52 1SG 65 ATOM 65CA SER 9 −5.744 7.665 8.398 1.00 0.52 1SG 66 ATOM 66 CB SER 9 −6.5988.854 8.851 1.00 0.52 1SG 67 ATOM 67 OG SER 9 −7.903 8.414 9.200 1.000.52 1SG 68 ATOM 68 C SER 9 −4.342 8.172 8.247 1.00 0.52 1SG 69 ATOM 69O SER 9 −3.861 8.939 9.079 1.00 0.52 1SG 70 ATOM 70 N PRO 10 −3.6587.746 7.221 1.00 0.58 1SG 71 ATOM 71 CA PRO 10 −2.321 8.260 7.044 1.000.58 1SG 72 ATOM 72 CD PRO 10 −3.714 6.319 6.940 1.00 0.58 1SG 73 ATOM73 CB PRO 10 −1.523 7.160 6.354 1.00 0.58 1SG 74 ATOM 74 CG PRO 10−2.257 5.872 6.755 1.00 0.58 1SG 75 ATOM 75 C PRO 10 −2.235 9.583 6.3421.00 0.58 1SG 76 ATOM 76 O PRO 10 −3.027 9.854 5.439 1.00 0.58 1SG 77ATOM 77 N PHE 11 −1.244 10.411 6.730 1.00 0.50 1SG 78 ATOM 78 CA PHE 11−1.029 11.683 6.104 1.00 0.50 1SG 79 ATOM 79 CB PHE 11 −0.892 12.8627.091 1.00 0.50 1SG 80 ATOM 80 CG PHE 11 −2.248 13.249 7.575 1.00 0.501SG 81 ATOM 81 CD1 PHE 11 −2.811 12.654 8.679 1.00 0.50 1SG 82 ATOM 82CD2 PHE 11 −2.958 14.218 6.907 1.00 0.50 1SG 83 ATOM 83 CE1 PHE 11−4.063 13.025 9.114 1.00 0.50 1SG 84 ATOM 84 CE2 PHE 11 −4.208 14.5987.335 1.00 0.50 1SG 85 ATOM 85 CZ PHE 11 −4.763 13.995 8.439 1.00 0.501SG 86 ATOM 86 C PHE 11 0.254 11.590 5.336 1.00 0.50 1SG 87 ATOM 87 OPHE 11 1.244 11.047 5.828 1.00 0.50 1SG 88 ATOM 88 N VAL 12 0.251 12.1084.089 1.00 0.74 1SG 89 ATOM 89 CA VAL 12 1.420 12.076 3.254 1.00 0.741SG 90 ATOM 90 CB VAL 12 1.293 11.170 2.076 1.00 0.74 1SG 91 ATOM 91 CG1VAL 12 1.058 9.741 2.578 1.00 0.74 1SG 92 ATOM 92 CG2 VAL 12 0.17711.711 1.184 1.00 0.74 1SG 93 ATOM 93 C VAL 12 1.620 13.447 2.689 1.000.74 1SG 94 ATOM 94 O VAL 12 0.708 14.274 2.712 1.00 0.74 1SG 95 ATOM 95N ARG 13 2.827 13.710 2.140 1.00 1.09 1SG 96 ATOM 96 CA ARG 13 3.15115.032 1.683 1.00 1.09 1SG 97 ATOM 97 CB ARG 13 3.906 15.805 2.793 1.001.09 1SG 98 ATOM 98 CG ARG 13 4.160 17.301 2.580 1.00 1.09 1SG 99 ATOM99 CD ARG 13 2.886 18.134 2.530 1.00 1.09 1SG 100 ATOM 100 NE ARG 132.077 17.858 3.744 1.00 1.09 1SG 101 ATOM 101 CZ ARG 13 2.173 18.6804.827 1.00 1.09 1SG 102 ATOM 102 NH1 ARG 13 2.964 19.794 4.798 1.00 1.091SG 103 ATOM 103 NH2 ARG 13 1.451 18.382 5.943 1.00 1.09 1SG 104 ATOM104 C ARG 13 4.053 14.953 0.474 1.00 1.09 1SG 105 ATOM 105 O ARG 133.715 14.360 −0.551 1.00 1.09 1SG 106 ATOM 106 N ASN 14 5.221 15.6250.588 1.00 1.11 1SG 107 ATOM 107 CA ASN 14 6.254 15.806 −0.398 1.00 1.111SG 108 ATOM 108 CB ASN 14 7.129 17.036 −0.115 1.00 1.11 1SG 109 ATOM109 CG ASN 14 6.273 18.277 −0.307 1.00 1.11 1SG 110 ATOM 110 OD1 ASN 146.728 19.405 −0.133 1.00 1.11 1SG 111 ATOM 111 ND2 ASN 14 4.981 18.060−0.661 1.00 1.11 1SG 112 ATOM 112 C ASN 14 7.227 14.678 −0.628 1.00 1.111SG 113 ATOM 113 O ASN 14 7.532 14.398 −1.785 1.00 1.11 1SG 114 ATOM 114N ARG 15 7.785 13.989 0.398 1.00 0.97 1SG 115 ATOM 115 CA ARG 15 8.83913.149 −0.116 1.00 0.97 1SG 116 ATOM 116 CB ARG 15 10.232 13.793 −0.2481.00 0.97 1SG 117 ATOM 117 CG ARG 15 10.840 14.441 0.982 1.00 0.97 1SG118 ATOM 118 CD ARG 15 12.021 15.339 0.603 1.00 0.97 1SG 119 ATOM 119 NEARG 15 11.463 16.533 −0.098 1.00 0.97 1SG 120 ATOM 120 CZ ARG 15 12.23217.238 −0.981 1.00 0.97 1SG 121 ATOM 121 NH1 ARG 15 13.522 16.854 −1.1991.00 0.97 1SG 122 ATOM 122 NH2 ARG 15 11.709 18.306 −1.655 1.00 0.97 1SG123 ATOM 123 C ARG 15 8.912 11.713 0.308 1.00 0.97 1SG 124 ATOM 124 OARG 15 8.521 11.289 1.394 1.00 0.97 1SG 125 ATOM 125 N TYR 16 9.55110.990 −0.636 1.00 0.67 1SG 126 ATOM 126 CA TYR 16 9.641 9.600 −0.9901.00 0.67 1SG 127 ATOM 127 CB TYR 16 10.723 9.386 −2.072 1.00 0.67 1SG128 ATOM 128 CG TYR 16 12.059 9.854 −1.607 1.00 0.67 1SG 129 ATOM 129CD1 TYR 16 12.919 9.016 −0.933 1.00 0.67 1SG 130 ATOM 130 CD2 TYR 1612.460 11.142 −1.865 1.00 0.67 1SG 131 ATOM 131 CE1 TYR 16 14.155 9.454−0.515 1.00 0.67 1SG 132 ATOM 132 CE2 TYR 16 13.692 11.590 −1.449 1.000.67 1SG 133 ATOM 133 CZ TYR 16 14.541 10.747 −0.774 1.00 0.67 1SG 134ATOM 134 OH TYR 16 15.805 11.212 −0.351 1.00 0.67 1SG 135 ATOM 135 C TYR16 9.943 8.608 0.078 1.00 0.67 1SG 136 ATOM 136 O TYR 16 9.313 7.5510.081 1.00 0.67 1SG 137 ATOM 137 N THR 17 10.875 8.889 0.999 1.00 0.411SG 138 ATOM 138 CA THR 17 11.330 7.852 1.882 1.00 0.41 1SG 139 ATOM 139CB THR 17 12.262 8.348 2.956 1.00 0.41 1SG 140 ATOM 140 OG1 THR 1711.598 9.304 3.775 1.00 0.41 1SG 141 ATOM 141 CG2 THR 17 13.528 8.9492.322 1.00 0.41 1SG 142 ATOM 142 C THR 17 10.204 7.230 2.626 1.00 0.411SG 143 ATOM 143 O THR 17 10.071 6.008 2.672 1.00 0.41 1SG 144 ATOM 144N HIS 18 9.322 8.053 3.192 1.00 0.48 1SG 145 ATOM 145 CA HIS 18 8.4187.457 4.108 1.00 0.48 1SG 146 ATOM 146 ND1 HIS 18 5.573 7.412 5.851 1.000.48 1SG 147 ATOM 147 CG HIS 18 6.931 7.588 5.994 1.00 0.48 1SG 148 ATOM148 CB HIS 18 7.778 8.418 5.095 1.00 0.48 1SG 149 ATOM 149 NE2 HIS 186.187 6.188 7.592 1.00 0.48 1SG 150 ATOM 150 CD2 HIS 18 7.291 6.8397.073 1.00 0.48 1SG 151 ATOM 151 CE1 HIS 18 5.179 6.568 6.830 1.00 0.481SG 152 ATOM 152 C HIS 18 7.286 6.676 3.531 1.00 0.48 1SG 153 ATOM 153 OHIS 18 7.020 5.592 4.030 1.00 0.48 1SG 154 ATOM 154 N VAL 19 6.605 7.1332.464 1.00 0.61 1SG 155 ATOM 155 CA VAL 19 5.329 6.518 2.169 1.00 0.611SG 156 ATOM 156 CB VAL 19 4.543 7.113 1.042 1.00 0.61 1SG 157 ATOM 157CG1 VAL 19 4.360 8.613 1.298 1.00 0.61 1SG 158 ATOM 158 CG2 VAL 19 5.1756.704 −0.295 1.00 0.61 1SG 159 ATOM 159 C VAL 19 5.425 5.063 1.844 1.000.61 1SG 160 ATOM 160 O VAL 19 4.441 4.340 1.985 1.00 0.61 1SG 161 ATOM161 N LYS 20 6.559 4.602 1.300 1.00 0.71 1SG 162 ATOM 162 CA LYS 206.676 3.204 0.987 1.00 0.71 1SG 163 ATOM 163 CB LYS 20 7.954 2.897 0.1931.00 0.71 1SG 164 ATOM 164 CG LYS 20 9.237 3.328 0.905 1.00 0.71 1SG 165ATOM 165 CD LYS 20 10.502 2.855 0.188 1.00 0.71 1SG 166 ATOM 166 CE LYS20 11.801 3.392 0.791 1.00 0.71 1SG 167 ATOM 167 NZ LYS 20 12.958 2.8550.040 1.00 0.71 1SG 168 ATOM 168 C LYS 20 6.715 2.407 2.256 1.00 0.711SG 169 ATOM 169 O LYS 20 6.140 1.323 2.356 1.00 0.71 1SG 170 ATOM 170 NASP 21 7.378 2.981 3.269 1.00 1.15 1SG 171 ATOM 171 CA ASP 21 7.6882.425 4.555 1.00 1.15 1SG 172 ATOM 172 CB ASP 21 7.797 3.512 5.625 1.001.15 1SG 173 ATOM 173 CG ASP 21 9.091 4.275 5.366 1.00 1.15 1SG 174 ATOM174 OD1 ASP 21 9.857 3.841 4.467 1.00 1.15 1SG 175 ATOM 175 OD2 ASP 219.349 5.288 6.065 1.00 1.15 1SG 176 ATOM 176 C ASP 21 6.854 1.239 5.0211.00 1.15 1SG 177 ATOM 177 O ASP 21 7.272 0.119 4.745 1.00 1.15 1SG 178ATOM 178 N GLU 22 5.679 1.320 5.712 1.00 1.55 1SG 179 ATOM 179 CA GLU 224.770 2.373 6.061 1.00 1.55 1SG 180 ATOM 180 CB GLU 22 5.287 3.385 7.1001.00 1.55 1SG 181 ATOM 181 CG GLU 22 5.940 2.760 8.333 1.00 1.55 1SG 182ATOM 182 CD GLU 22 4.882 2.178 9.250 1.00 1.55 1SG 183 ATOM 183 OE1 GLU22 3.671 2.269 8.915 1.00 1.55 1SG 184 ATOM 184 OE2 GLU 22 5.286 1.63210.310 1.00 1.55 1SG 185 ATOM 185 C GLU 22 4.416 3.124 4.848 1.00 1.551SG 186 ATOM 186 O GLU 22 5.198 3.900 4.331 1.00 1.55 1SG 187 ATOM 187 NVAL 23 3.192 2.950 4.347 1.00 1.21 1SG 188 ATOM 188 CA VAL 23 2.1302.211 4.953 1.00 1.21 1SG 189 ATOM 189 CB VAL 23 0.853 2.303 4.175 1.001.21 1SG 190 ATOM 190 CG1 VAL 23 0.388 3.771 4.172 1.00 1.21 1SG 191ATOM 191 CG2 VAL 23 1.098 1.724 2.772 1.00 1.21 1SG 192 ATOM 192 C VAL23 2.483 0.774 5.084 1.00 1.21 1SG 193 ATOM 193 O VAL 23 1.828 0.0415.822 1.00 1.21 1SG 194 ATOM 194 N ARG 24 3.523 0.327 4.367 1.00 0.641SG 195 ATOM 195 CA ARG 24 3.833 −1.070 4.326 1.00 0.64 1SG 196 ATOM 196CB ARG 24 5.120 −1.356 3.542 1.00 0.64 1SG 197 ATOM 197 CG ARG 24 5.428−2.847 3.412 1.00 0.64 1SG 198 ATOM 198 CD ARG 24 6.563 −3.150 2.4341.00 0.64 1SG 199 ATOM 199 NE ARG 24 6.863 −4.605 2.533 1.00 0.64 1SG200 ATOM 200 CZ ARG 24 7.794 −5.030 3.436 1.00 0.64 1SG 201 ATOM 201 NH1ARG 24 8.432 −4.123 4.232 1.00 0.64 1SG 202 ATOM 202 NH2 ARG 24 8.084−6.359 3.538 1.00 0.64 1SG 203 ATOM 203 C ARG 24 3.972 −1.658 5.705 1.000.64 1SG 204 ATOM 204 O ARG 24 3.476 −2.755 5.950 1.00 0.64 1SG 205 ATOM205 N TYR 25 4.629 −0.965 6.653 1.00 0.45 1SG 206 ATOM 206 CA TYR 254.824 −1.546 7.949 1.00 0.45 1SG 207 ATOM 207 CB TYR 25 5.685 −0.6758.869 1.00 0.45 1SG 208 ATOM 208 CG TYR 25 6.187 −1.619 9.897 1.00 0.451SG 209 ATOM 209 CD1 TYR 25 5.378 −2.053 10.916 1.00 0.45 1SG 210 ATOM210 CD2 TYR 25 7.482 −2.076 9.826 1.00 0.45 1SG 211 ATOM 211 CE1 TYR 255.868 −2.931 11.850 1.00 0.45 1SG 212 ATOM 212 CE2 TYR 25 7.977 −2.95410.759 1.00 0.45 1SG 213 ATOM 213 CZ TYR 25 7.162 −3.382 11.775 1.000.45 1SG 214 ATOM 214 OH TYR 25 7.650 −4.284 12.742 1.00 0.45 1SG 215ATOM 215 C TYR 25 3.485 −1.721 8.596 1.00 0.45 1SG 216 ATOM 216 O TYR 253.226 −2.742 9.228 1.00 0.45 1SG 217 ATOM 217 N GLU 26 2.592 −0.7228.450 1.00 0.36 1SG 218 ATOM 218 CA GLU 26 1.279 −0.795 9.031 1.00 0.361SG 219 ATOM 219 CB GLU 26 0.412 0.439 8.732 1.00 0.36 1SG 220 ATOM 220CG GLU 26 −0.989 0.350 9.345 1.00 0.36 1SG 221 ATOM 221 CD GLU 26 −1.8301.468 8.747 1.00 0.36 1SG 222 ATOM 222 OE1 GLU 26 −1.226 2.445 8.2281.00 0.36 1SG 223 ATOM 223 OE2 GLU 26 −3.085 1.359 8.794 1.00 0.36 1SG224 ATOM 224 C GLU 26 0.561 −1.955 8.424 1.00 0.36 1SG 225 ATOM 225 OGLU 26 −0.114 −2.709 9.122 1.00 0.36 1SG 226 ATOM 226 N VAL 27 0.693−2.127 7.097 1.00 0.19 1SG 227 ATOM 227 CA VAL 27 0.012 −3.188 6.4161.00 0.19 1SG 228 ATOM 228 CB VAL 27 0.239 −3.179 4.932 1.00 0.19 1SG229 ATOM 229 CG1 VAL 27 −0.425 −4.431 4.333 1.00 0.19 1SG 230 ATOM 230CG2 VAL 27 −0.302 −1.858 4.359 1.00 0.19 1SG 231 ATOM 231 C VAL 27 0.524−4.489 6.937 1.00 0.19 1SG 232 ATOM 232 O VAL 27 −0.233 −5.446 7.0831.00 0.19 1SG 233 ATOM 233 N ASN 28 1.834 −4.564 7.224 1.00 0.16 1SG 234ATOM 234 CA ASN 28 2.408 −5.791 7.694 1.00 0.16 1SG 235 ATOM 235 CB ASN28 3.930 −5.684 7.894 1.00 0.16 1SG 236 ATOM 236 CG ASN 28 4.473 −7.0358.344 1.00 0.16 1SG 237 ATOM 237 OD1 ASN 28 4.125 −7.543 9.409 1.00 0.161SG 238 ATOM 238 ND2 ASN 28 5.359 −7.635 7.507 1.00 0.16 1SG 239 ATOM239 C ASN 28 1.792 −6.152 9.013 1.00 0.16 1SG 240 ATOM 240 O ASN 281.399 −7.297 9.226 1.00 0.16 1SG 241 ATOM 241 N CYS 29 1.692 −5.1729.931 1.00 0.40 1SG 242 ATOM 242 CA CYS 29 1.183 −5.376 11.260 1.00 0.401SG 243 ATOM 243 CB CYS 29 1.408 −4.172 12.193 1.00 0.40 1SG 244 ATOM244 SG CYS 29 3.135 −4.012 12.721 1.00 0.40 1SG 245 ATOM 245 C CYS 29−0.290 −5.643 11.280 1.00 0.40 1SG 246 ATOM 246 O CYS 29 −0.744 −6.39512.141 1.00 0.40 1SG 247 ATOM 247 N SER 30 −1.041 −5.042 10.329 1.000.66 1SG 248 ATOM 248 CA SER 30 −2.483 −4.988 10.223 1.00 0.66 1SG 249ATOM 249 CB SER 30 −2.975 −5.079 8.764 1.00 0.66 1SG 250 ATOM 250 OG SER30 −4.394 −5.020 8.728 1.00 0.66 1SG 251 ATOM 251 C SER 30 −3.179 −6.05711.007 1.00 0.66 1SG 252 ATOM 252 O SER 30 −3.699 −5.786 12.086 1.000.66 1SG 253 ATOM 253 N GLY 31 −3.215 −7.302 10.504 1.00 0.81 1SG 254ATOM 254 CA GLY 31 −3.877 −8.325 11.262 1.00 0.81 1SG 255 ATOM 255 C GLY31 −5.074 −8.737 10.474 1.00 0.81 1SG 256 ATOM 256 O GLY 31 −5.171−9.876 10.021 1.00 0.81 1SG 257 ATOM 257 N ILE 32 −6.039 −7.813 10.3011.00 1.05 1SG 258 ATOM 258 CA ILE 32 −7.181 −8.163 9.515 1.00 1.05 1SG259 ATOM 259 CB ILE 32 −8.468 −8.129 10.307 1.00 1.05 1SG 260 ATOM 260CG2 ILE 32 −8.793 −6.681 10.702 1.00 1.05 1SG 261 ATOM 261 CG1 ILE 32−9.589 −8.892 9.582 1.00 1.05 1SG 262 ATOM 262 CD1 ILE 32 −9.914 −8.3638.193 1.00 1.05 1SG 263 ATOM 263 C ILE 32 −7.196 −7.223 8.342 1.00 1.051SG 264 ATOM 264 O ILE 32 −7.355 −6.009 8.477 1.00 1.05 1SG 265 ATOM 265N TYR 33 −6.989 −7.797 7.142 1.00 1.19 1SG 266 ATOM 266 CA TYR 33 −6.859−7.066 5.917 1.00 1.19 1SG 267 ATOM 267 CB TYR 33 −6.388 −7.955 4.7501.00 1.19 1SG 268 ATOM 268 CG TYR 33 −7.323 −9.111 4.623 1.00 1.19 1SG269 ATOM 269 CD1 TYR 33 −7.206 −10.196 5.462 1.00 1.19 1SG 270 ATOM 270CD2 TYR 33 −8.305 −9.125 3.660 1.00 1.19 1SG 271 ATOM 271 CE1 TYR 33−8.059 −11.268 5.351 1.00 1.19 1SG 272 ATOM 272 CE2 TYR 33 −9.162−10.195 3.543 1.00 1.19 1SG 273 ATOM 273 CZ TYR 33 −9.040 −11.269 4.3901.00 1.19 1SG 274 ATOM 274 OH TYR 33 −9.915 −12.370 4.276 1.00 1.19 1SG275 ATOM 275 C TYR 33 −8.138 −6.412 5.527 1.00 1.19 1SG 276 ATOM 276 OTYR 33 −8.107 −5.279 5.048 1.00 1.19 1SG 277 ATOM 277 N GLU 34 −9.274−7.114 5.747 1.00 0.97 1SG 278 ATOM 278 CA GLU 34 −10.595 −6.712 5.3411.00 0.97 1SG 279 ATOM 279 CB GLU 34 −11.742 −7.422 6.081 1.00 0.97 1SG280 ATOM 280 CG GLU 34 −11.872 −8.895 5.686 1.00 0.97 1SG 281 ATOM 281CD GLU 34 −12.191 −8.946 4.197 1.00 0.97 1SG 282 ATOM 282 OE1 GLU 34−11.323 −8.508 3.396 1.00 0.97 1SG 283 ATOM 283 OE2 GLU 34 −13.304−9.418 3.840 1.00 0.97 1SG 284 ATOM 284 C GLU 34 −10.785 −5.241 5.4491.00 0.97 1SG 285 ATOM 285 O GLU 34 −10.324 −4.591 6.387 1.00 0.97 1SG286 ATOM 286 N GLN 35 −11.478 −4.695 4.437 1.00 0.56 1SG 287 ATOM 287 CAGLN 35 −11.681 −3.291 4.291 1.00 0.56 1SG 288 ATOM 288 CB GLN 35 −12.600−2.973 3.099 1.00 0.56 1SG 289 ATOM 289 CG GLN 35 −12.032 −3.433 1.7531.00 0.56 1SG 290 ATOM 290 CD GLN 35 −13.100 −3.218 0.689 1.00 0.56 1SG291 ATOM 291 OE1 GLN 35 −13.855 −2.248 0.733 1.00 0.56 1SG 292 ATOM 292NE2 GLN 35 −13.176 −4.158 −0.292 1.00 0.56 1SG 293 ATOM 293 C GLN 35−12.350 −2.781 5.519 1.00 0.56 1SG 294 ATOM 294 O GLN 35 −11.929 −1.7766.090 1.00 0.56 1SG 295 ATOM 295 N GLU 36 −13.408 −3.471 5.978 1.00 0.311SG 296 ATOM 296 CA GLU 36 −14.111 −2.944 7.107 1.00 0.31 1SG 297 ATOM297 CB GLU 36 −15.324 −3.794 7.534 1.00 0.31 1SG 298 ATOM 298 CG GLU 36−16.463 −3.777 6.509 1.00 0.31 1SG 299 ATOM 299 CD GLU 36 −17.687 −4.4407.131 1.00 0.31 1SG 300 ATOM 300 OE1 GLU 36 −18.192 −3.906 8.154 1.000.31 1SG 301 ATOM 301 OE2 GLU 36 −18.136 −5.486 6.590 1.00 0.31 1SG 302ATOM 302 C GLU 36 −13.206 −2.799 8.296 1.00 0.31 1SG 303 ATOM 303 O GLU36 −12.895 −1.665 8.654 1.00 0.31 1SG 304 ATOM 304 N PRO 37 −12.728−3.874 8.891 1.00 0.42 1SG 305 ATOM 305 CA PRO 37 −11.976 −3.806 10.1231.00 0.42 1SG 306 ATOM 306 CD PRO 37 −12.457 −5.107 8.170 1.00 0.42 1SG307 ATOM 307 CB PRO 37 −11.414 −5.204 10.351 1.00 0.42 1SG 308 ATOM 308CG PRO 37 −11.298 −5.772 8.928 1.00 0.42 1SG 309 ATOM 309 C PRO 37−10.910 −2.760 10.175 1.00 0.42 1SG 310 ATOM 310 O PRO 37 −11.012 −1.86711.014 1.00 0.42 1SG 311 ATOM 311 N LEU 38 −9.881 −2.831 9.313 1.00 0.701SG 312 ATOM 312 CA LEU 38 −8.905 −1.786 9.358 1.00 0.70 1SG 313 ATOM313 CB LEU 38 −7.555 −2.200 9.957 1.00 0.70 1SG 314 ATOM 314 CG LEU 38−6.499 −1.083 9.824 1.00 0.70 1SG 315 ATOM 315 CD2 LEU 38 −5.091 −1.59510.162 1.00 0.70 1SG 316 ATOM 316 CD1 LEU 38 −6.895 0.170 10.623 1.000.70 1SG 317 ATOM 317 C LEU 38 −8.613 −1.380 7.961 1.00 0.70 1SG 318ATOM 318 O LEU 38 −7.712 −1.926 7.328 1.00 0.70 1SG 319 ATOM 319 N GLU39 −9.353 −0.395 7.430 1.00 0.71 1SG 320 ATOM 320 CA GLU 39 −8.987 0.0046.113 1.00 0.71 1SG 321 ATOM 321 CB GLU 39 −10.147 0.460 5.212 1.00 0.711SG 322 ATOM 322 CG GLU 39 −9.667 0.862 3.813 1.00 0.71 1SG 323 ATOM 323CD GLU 39 −9.207 −0.399 3.087 1.00 0.71 1SG 324 ATOM 324 OE1 GLU 39−9.642 −1.509 3.493 1.00 0.71 1SG 325 ATOM 325 OE2 GLU 39 −8.414 −0.2682.117 1.00 0.71 1SG 326 ATOM 326 C GLU 39 −8.058 1.151 6.276 1.00 0.711SG 327 ATOM 327 O GLU 39 −8.122 1.877 7.267 1.00 0.71 1SG 328 ATOM 328N ILE 40 −7.144 1.332 5.310 1.00 0.43 1SG 329 ATOM 329 CA ILE 40 −6.2292.422 5.423 1.00 0.43 1SG 330 ATOM 330 CB ILE 40 −4.801 2.041 5.144 1.000.43 1SG 331 ATOM 331 CG2 ILE 40 −3.975 3.334 5.060 1.00 0.43 1SG 332ATOM 332 CG1 ILE 40 −4.281 1.052 6.202 1.00 0.43 1SG 333 ATOM 333 CD1ILE 40 −4.963 −0.315 6.165 1.00 0.43 1SG 334 ATOM 334 C ILE 40 −6.6213.447 4.412 1.00 0.43 1SG 335 ATOM 335 O ILE 40 −6.815 3.137 3.237 1.000.43 1SG 336 ATOM 336 N GLY 41 −6.769 4.706 4.864 1.00 0.27 1SG 337 ATOM337 CA GLY 41 −7.086 5.777 3.965 1.00 0.27 1SG 338 ATOM 338 C GLY 41−5.914 6.702 4.002 1.00 0.27 1SG 339 ATOM 339 O GLY 41 −5.584 7.2555.049 1.00 0.27 1SG 340 ATOM 340 N LYS 42 −5.259 6.915 2.844 1.00 0.271SG 341 ATOM 341 CA LYS 42 −4.072 7.721 2.848 1.00 0.27 1SG 342 ATOM 342CB LYS 42 −2.939 7.035 2.065 1.00 0.27 1SG 343 ATOM 343 CG LYS 42 −1.5317.523 2.396 1.00 0.27 1SG 344 ATOM 344 CD LYS 42 −0.457 6.581 1.845 1.000.27 1SG 345 ATOM 345 CE LYS 42 0.932 6.806 2.443 1.00 0.27 1SG 346 ATOM346 NZ LYS 42 1.895 5.834 1.880 1.00 0.27 1SG 347 ATOM 347 C LYS 42−4.380 9.030 2.187 1.00 0.27 1SG 348 ATOM 348 O LYS 42 −4.669 9.0700.992 1.00 0.27 1SG 349 ATOM 349 N SER 43 −4.323 10.142 2.957 1.00 0.431SG 350 ATOM 350 CA SER 43 −4.580 11.433 2.381 1.00 0.43 1SG 351 ATOM351 CB SER 43 −5.064 12.529 3.352 1.00 0.43 1SG 352 ATOM 352 OG SER 43−5.270 13.760 2.668 1.00 0.43 1SG 353 ATOM 353 C SER 43 −3.299 11.9351.836 1.00 0.43 1SG 354 ATOM 354 O SER 43 −2.284 11.970 2.529 1.00 0.431SG 355 ATOM 355 N LEU 44 −3.344 12.351 0.562 1.00 0.66 1SG 356 ATOM 356CA LEU 44 −2.195 12.852 −0.118 1.00 0.66 1SG 357 ATOM 357 CB LEU 44−2.150 12.421 −1.595 1.00 0.66 1SG 358 ATOM 358 CG LEU 44 −2.111 10.903−1.847 1.00 0.66 1SG 359 ATOM 359 CD2 LEU 44 −0.956 10.227 −1.092 1.000.66 1SG 360 ATOM 360 CD1 LEU 44 −2.079 10.600 −3.355 1.00 0.66 1SG 361ATOM 361 C LEU 44 −2.354 14.330 −0.166 1.00 0.66 1SG 362 ATOM 362 O LEU44 −3.390 14.831 −0.600 1.00 0.66 1SG 363 ATOM 363 N GLU 45 −1.32715.067 0.291 1.00 0.69 1SG 364 ATOM 364 CA GLU 45 −1.374 16.497 0.2241.00 0.69 1SG 365 ATOM 365 CB GLU 45 −0.977 17.181 1.545 1.00 0.69 1SG366 ATOM 366 CG GLU 45 −1.888 16.845 2.724 1.00 0.69 1SG 367 ATOM 367 CDGLU 45 −1.292 17.498 3.964 1.00 0.69 1SG 368 ATOM 368 OE1 GLU 45 −0.53918.496 3.805 1.00 0.69 1SG 369 ATOM 369 OE2 GLU 45 −1.596 17.014 5.0861.00 0.69 1SG 370 ATOM 370 C GLU 45 −0.306 16.877 −0.753 1.00 0.69 1SG371 ATOM 371 O GLU 45 0.506 16.040 −1.139 1.00 0.69 1SG 372 ATOM 372 NILE 46 −0.301 18.152 −1.190 1.00 0.87 1SG 373 ATOM 373 CA ILE 46 0.72218.695 −2.049 1.00 0.87 1SG 374 ATOM 374 CB ILE 46 2.106 18.399 −1.5831.00 0.87 1SG 375 ATOM 375 CG2 ILE 46 3.091 18.989 −2.600 1.00 0.87 1SG376 ATOM 376 CG1 ILE 46 2.293 19.000 −0.192 1.00 0.87 1SG 377 ATOM 377CD1 ILE 46 2.146 20.517 −0.128 1.00 0.87 1SG 378 ATOM 378 C ILE 46 0.59618.237 −3.473 1.00 0.87 1SG 379 ATOM 379 O ILE 46 1.021 18.939 −4.3881.00 0.87 1SG 380 ATOM 380 N ARG 47 −0.012 17.067 −3.725 1.00 1.20 1SG381 ATOM 381 CA ARG 47 −0.155 16.633 −5.087 1.00 1.20 1SG 382 ATOM 382CB ARG 47 −0.973 17.605 −5.964 1.00 1.20 1SG 383 ATOM 383 CG ARG 47−1.274 17.066 −7.368 1.00 1.20 1SG 384 ATOM 384 CD ARG 47 −2.022 18.049−8.277 1.00 1.20 1SG 385 ATOM 385 NE ARG 47 −1.011 18.785 −9.091 1.001.20 1SG 386 ATOM 386 CZ ARG 47 −1.319 19.203 −10.355 1.00 1.20 1SG 387ATOM 387 NH1 ARG 47 −2.555 18.957 −10.881 1.00 1.20 1SG 388 ATOM 388 NH2ARG 47 −0.385 19.865 −11.099 1.00 1.20 1SG 389 ATOM 389 C ARG 47 1.19016.460 −5.720 1.00 1.20 1SG 390 ATOM 390 O ARG 47 1.412 16.883 −6.8541.00 1.20 1SG 391 ATOM 391 N ARG 48 2.144 15.828 −5.011 1.00 1.22 1SG392 ATOM 392 CA ARG 48 3.375 15.585 −5.692 1.00 1.22 1SG 393 ATOM 393 CBARG 48 4.605 15.475 −4.783 1.00 1.22 1SG 394 ATOM 394 CG ARG 48 5.12916.822 −4.283 1.00 1.22 1SG 395 ATOM 395 CD ARG 48 6.311 17.351 −5.1021.00 1.22 1SG 396 ATOM 396 NE ARG 48 5.782 17.769 −6.430 1.00 1.22 1SG397 ATOM 397 CZ ARG 48 5.338 19.046 −6.615 1.00 1.22 1SG 398 ATOM 398NH1 ARG 48 5.435 19.957 −5.603 1.00 1.22 1SG 399 ATOM 399 NH2 ARG 484.806 19.412 −7.817 1.00 1.22 1SG 400 ATOM 400 C ARG 48 3.166 14.310−6.436 1.00 1.22 1SG 401 ATOM 401 O ARG 48 2.775 13.290 −5.869 1.00 1.221SG 402 ATOM 402 N ARG 49 3.438 14.360 −7.751 1.00 0.88 1SG 403 ATOM 403CA ARG 49 3.165 13.285 −8.653 1.00 0.88 1SG 404 ATOM 404 CB ARG 49 3.59313.612 −10.095 1.00 0.88 1SG 405 ATOM 405 CG ARG 49 2.752 14.723 −10.7291.00 0.88 1SG 406 ATOM 406 CD ARG 49 2.098 14.329 −12.055 1.00 0.88 1SG407 ATOM 407 NE ARG 49 3.150 14.374 −13.111 1.00 0.88 1SG 408 ATOM 408CZ ARG 49 3.143 13.465 −14.130 1.00 0.88 1SG 409 ATOM 409 NH1 ARG 492.211 12.468 −14.151 1.00 0.88 1SG 410 ATOM 410 NH2 ARG 49 4.069 13.553−15.128 1.00 0.88 1SG 411 ATOM 411 C ARG 49 3.901 12.066 −8.221 1.000.88 1SG 412 ATOM 412 O ARG 49 3.370 10.960 −8.313 1.00 0.88 1SG 413ATOM 413 N ASP 50 5.137 12.236 −7.721 1.00 0.51 1SG 414 ATOM 414 CA ASP50 5.927 11.091 −7.387 1.00 0.51 1SG 415 ATOM 415 CB ASP 50 7.272 11.492−6.753 1.00 0.51 1SG 416 ATOM 416 CG ASP 50 8.105 12.223 −7.803 1.000.51 1SG 417 ATOM 417 OD1 ASP 50 8.027 11.840 −9.001 1.00 0.51 1SG 418ATOM 418 OD2 ASP 50 8.823 13.185 −7.421 1.00 0.51 1SG 419 ATOM 419 C ASP50 5.183 10.246 −6.394 1.00 0.51 1SG 420 ATOM 420 O ASP 50 4.833 9.106−6.693 1.00 0.51 1SG 421 ATOM 421 N ILE 51 4.818 10.806 −5.224 1.00 0.501SG 422 ATOM 422 CA ILE 51 4.200 9.984 −4.219 1.00 0.50 1SG 423 ATOM 423CB ILE 51 3.824 10.701 −2.949 1.00 0.50 1SG 424 ATOM 424 CG2 ILE 512.830 11.839 −3.234 1.00 0.50 1SG 425 ATOM 425 CG1 ILE 51 3.328 9.704−1.898 1.00 0.50 1SG 426 ATOM 426 CD1 ILE 51 2.965 10.399 −0.587 1.000.50 1SG 427 ATOM 427 C ILE 51 2.926 9.419 −4.731 1.00 0.50 1SG 428 ATOM428 O ILE 51 2.628 8.249 −4.507 1.00 0.50 1SG 429 ATOM 429 N ILE 522.117 10.232 −5.418 1.00 0.57 1SG 430 ATOM 430 CA ILE 52 0.839 9.719−5.776 1.00 0.57 1SG 431 ATOM 431 CB ILE 52 −0.039 10.792 −6.360 1.000.57 1SG 432 ATOM 432 CG2 ILE 52 0.719 11.514 −7.487 1.00 0.57 1SG 433ATOM 433 CG1 ILE 52 −1.409 10.216 −6.740 1.00 0.57 1SG 434 ATOM 434 CD1ILE 52 −2.441 11.288 −7.083 1.00 0.57 1SG 435 ATOM 435 C ILE 52 0.9458.583 −6.739 1.00 0.57 1SG 436 ATOM 436 O ILE 52 0.562 7.457 −6.423 1.000.57 1SG 437 ATOM 437 N ASP 53 1.506 8.849 −7.931 1.00 0.64 1SG 438 ATOM438 CA ASP 53 1.542 7.876 −8.978 1.00 0.64 1SG 439 ATOM 439 CB ASP 531.863 8.504 −10.346 1.00 0.64 1SG 440 ATOM 440 CG ASP 53 1.578 7.480−11.439 1.00 0.64 1SG 441 ATOM 441 OD1 ASP 53 2.155 6.360 −11.389 1.000.64 1SG 442 ATOM 442 OD2 ASP 53 0.777 7.815 −12.352 1.00 0.64 1SG 443ATOM 443 C ASP 53 2.575 6.842 −8.725 1.00 0.64 1SG 444 ATOM 444 O ASP 532.322 5.646 −8.871 1.00 0.64 1SG 445 ATOM 445 N LEU 54 3.764 7.288−8.291 1.00 0.83 1SG 446 ATOM 446 CA LEU 54 4.873 6.392 −8.270 1.00 0.831SG 447 ATOM 447 CB LEU 54 6.205 7.070 −7.908 1.00 0.83 1SG 448 ATOM 448CG LEU 54 7.474 6.208 −8.073 1.00 0.83 1SG 449 ATOM 449 CD2 LEU 54 7.6645.790 −9.541 1.00 0.83 1SG 450 ATOM 450 CD1 LEU 54 7.527 5.034 −7.0901.00 0.83 1SG 451 ATOM 451 C LEU 54 4.582 5.266 −7.367 1.00 0.83 1SG 452ATOM 452 O LEU 54 4.997 4.146 −7.656 1.00 0.83 1SG 453 ATOM 453 N GLU 553.857 5.540 −6.263 1.00 0.90 1SG 454 ATOM 454 CA GLU 55 3.465 4.518−5.336 1.00 0.90 1SG 455 ATOM 455 CB GLU 55 3.165 3.146 −5.976 1.00 0.901SG 456 ATOM 456 CG GLU 55 2.419 3.274 −7.307 1.00 0.90 1SG 457 ATOM 457CD GLU 55 2.627 2.030 −8.162 1.00 0.90 1SG 458 ATOM 458 OE1 GLU 55 3.6561.333 −7.960 1.00 0.90 1SG 459 ATOM 459 OE2 GLU 55 1.756 1.763 −9.0321.00 0.90 1SG 460 ATOM 460 C GLU 55 4.657 4.310 −4.483 1.00 0.90 1SG 461ATOM 461 O GLU 55 4.607 4.457 −3.264 1.00 0.90 1SG 462 ATOM 462 N ASP 565.780 3.997 −5.150 1.00 0.87 1SG 463 ATOM 463 CA ASP 56 7.012 3.700−4.500 1.00 0.87 1SG 464 ATOM 464 CB ASP 56 7.340 4.586 −3.286 1.00 0.871SG 465 ATOM 465 CG ASP 56 8.735 4.208 −2.813 1.00 0.87 1SG 466 ATOM 466OD1 ASP 56 9.310 3.244 −3.385 1.00 0.87 1SG 467 ATOM 467 OD2 ASP 569.248 4.881 −1.880 1.00 0.87 1SG 468 ATOM 468 C ASP 56 6.813 2.311−4.044 1.00 0.87 1SG 469 ATOM 469 O ASP 56 6.743 1.392 −4.858 1.00 0.871SG 470 ATOM 470 N ASP 57 6.712 2.110 −2.722 1.00 0.74 1SG 471 ATOM 471CA ASP 57 6.418 0.773 −2.340 1.00 0.74 1SG 472 ATOM 472 CB ASP 57 6.3810.555 −0.821 1.00 0.74 1SG 473 ATOM 473 CG ASP 57 6.375 −0.951 −0.5851.00 0.74 1SG 474 ATOM 474 OD1 ASP 57 5.717 −1.683 −1.372 1.00 0.74 1SG475 ATOM 475 OD2 ASP 57 7.049 −1.393 0.382 1.00 0.74 1SG 476 ATOM 476 CASP 57 5.056 0.504 −2.885 1.00 0.74 1SG 477 ATOM 477 O ASP 57 4.890−0.402 −3.700 1.00 0.74 1SG 478 ATOM 478 N ASP 58 4.058 1.327 −2.4831.00 0.51 1SG 479 ATOM 479 CA ASP 58 2.730 1.114 −2.985 1.00 0.51 1SG480 ATOM 480 CB ASP 58 2.020 −0.086 −2.326 1.00 0.51 1SG 481 ATOM 481 CGASP 58 2.496 −1.426 −2.871 1.00 0.51 1SG 482 ATOM 482 OD1 ASP 58 2.137−1.761 −4.031 1.00 0.51 1SG 483 ATOM 483 OD2 ASP 58 3.205 −2.147 −2.1191.00 0.51 1SG 484 ATOM 484 C ASP 58 1.835 2.280 −2.656 1.00 0.51 1SG 485ATOM 485 O ASP 58 0.800 2.053 −2.029 1.00 0.51 1SG 486 ATOM 486 N VAL 592.163 3.542 −3.035 1.00 0.45 1SG 487 ATOM 487 CA VAL 59 1.179 4.546−2.733 1.00 0.45 1SG 488 ATOM 488 CB VAL 59 1.590 5.931 −3.142 1.00 0.451SG 489 ATOM 489 CG1 VAL 59 0.389 6.871 −2.940 1.00 0.45 1SG 490 ATOM490 CG2 VAL 59 2.831 6.337 −2.328 1.00 0.45 1SG 491 ATOM 491 C VAL 59−0.033 4.181 −3.526 1.00 0.45 1SG 492 ATOM 492 O VAL 59 −1.021 3.699−2.976 1.00 0.45 1SG 493 ATOM 493 N VAL 60 0.027 4.355 −4.860 1.00 0.411SG 494 ATOM 494 CA VAL 60 −1.056 3.892 −5.675 1.00 0.41 1SG 495 ATOM495 CB VAL 60 −1.313 4.666 −6.947 1.00 0.41 1SG 496 ATOM 496 CG1 VAL 60−0.141 4.550 −7.920 1.00 0.41 1SG 497 ATOM 497 CG2 VAL 60 −2.643 4.167−7.538 1.00 0.41 1SG 498 ATOM 498 C VAL 60 −0.829 2.438 −5.948 1.00 0.411SG 499 ATOM 499 O VAL 60 −1.753 1.705 −6.296 1.00 0.41 1SG 500 ATOM 500N ALA 61 0.435 1.993 −5.785 1.00 0.42 1SG 501 ATOM 501 CA ALA 61 0.8360.646 −6.080 1.00 0.42 1SG 502 ATOM 502 CB ALA 61 2.311 0.334 −5.7871.00 0.42 1SG 503 ATOM 503 C ALA 61 0.045 −0.281 −5.232 1.00 0.42 1SG504 ATOM 504 O ALA 61 −0.287 −1.379 −5.677 1.00 0.42 1SG 505 ATOM 505 NMET 62 −0.257 0.121 −3.981 1.00 0.51 1SG 506 ATOM 506 CA MET 62 −1.061−0.748 −3.173 1.00 0.51 1SG 507 ATOM 507 CB MET 62 −1.466 −0.176 −1.8031.00 0.51 1SG 508 ATOM 508 CG MET 62 −0.419 −0.359 −0.707 1.00 0.51 1SG509 ATOM 509 SD MET 62 −0.080 −2.101 −0.305 1.00 0.51 1SG 510 ATOM 510CE MET 62 1.086 −1.737 1.038 1.00 0.51 1SG 511 ATOM 511 C MET 62 −2.334−0.947 −3.920 1.00 0.51 1SG 512 ATOM 512 O MET 62 −2.858 −2.058 −3.9921.00 0.51 1SG 513 ATOM 513 N THR 63 −2.857 0.144 −4.501 1.00 0.38 1SG514 ATOM 514 CA THR 63 −4.040 0.034 −5.294 1.00 0.38 1SG 515 ATOM 515 CBTHR 63 −3.970 −1.066 −6.315 1.00 0.38 1SG 516 ATOM 516 OG1 THR 63 −2.868−0.855 −7.187 1.00 0.38 1SG 517 ATOM 517 CG2 THR 63 −5.277 −1.066 −7.1301.00 0.38 1SG 518 ATOM 518 C THR 63 −5.181 −0.228 −4.376 1.00 0.38 1SG519 ATOM 519 O THR 63 −5.655 0.669 −3.682 1.00 0.38 1SG 520 ATOM 520 NSER 64 −5.656 −1.484 −4.369 1.00 0.31 1SG 521 ATOM 521 CA SER 64 −6.777−1.875 −3.571 1.00 0.31 1SG 522 ATOM 522 CB SER 64 −7.287 −3.284 −3.9051.00 0.31 1SG 523 ATOM 523 OG SER 64 −6.272 −4.241 −3.646 1.00 0.31 1SG524 ATOM 524 C SER 64 −6.435 −1.846 −2.117 1.00 0.31 1SG 525 ATOM 525 OSER 64 −7.299 −1.571 −1.286 1.00 0.31 1SG 526 ATOM 526 N ASP 65 −5.167−2.123 −1.759 1.00 0.45 1SG 527 ATOM 527 CA ASP 65 −4.846 −2.247 −0.3651.00 0.45 1SG 528 ATOM 528 CB ASP 65 −3.378 −2.633 −0.109 1.00 0.45 1SG529 ATOM 529 CG ASP 65 −3.227 −2.827 1.393 1.00 0.45 1SG 530 ATOM 530OD1 ASP 65 −3.470 −3.967 1.872 1.00 0.45 1SG 531 ATOM 531 OD2 ASP 65−2.897 −1.825 2.083 1.00 0.45 1SG 532 ATOM 532 C ASP 65 −5.160 −0.9690.353 1.00 0.45 1SG 533 ATOM 533 O ASP 65 −5.702 −1.002 1.458 1.00 0.451SG 534 ATOM 534 N CYS 66 −4.843 0.194 −0.248 1.00 0.48 1SG 535 ATOM 535CA CYS 66 −5.116 1.426 0.437 1.00 0.48 1SG 536 ATOM 536 CB CYS 66 −3.8602.283 0.638 1.00 0.48 1SG 537 ATOM 537 SG CYS 66 −3.160 2.790 −0.9611.00 0.48 1SG 538 ATOM 538 C CYS 66 −6.039 2.249 −0.405 1.00 0.48 1SG539 ATOM 539 O CYS 66 −6.165 2.033 −1.608 1.00 0.48 1SG 540 ATOM 540 NASP 67 −6.745 3.214 0.218 1.00 0.47 1SG 541 ATOM 541 CA ASP 67 −7.5714.081 −0.565 1.00 0.47 1SG 542 ATOM 542 CB ASP 67 −9.006 4.240 −0.0411.00 0.47 1SG 543 ATOM 543 CG ASP 67 −9.829 4.849 −1.171 1.00 0.47 1SG544 ATOM 544 OD1 ASP 67 −9.245 5.104 −2.259 1.00 0.47 1SG 545 ATOM 545OD2 ASP 67 −11.053 5.065 −0.963 1.00 0.47 1SG 546 ATOM 546 C ASP 67−6.916 5.419 −0.503 1.00 0.47 1SG 547 ATOM 547 O ASP 67 −6.732 5.9810.575 1.00 0.47 1SG 548 ATOM 548 N ILE 68 −6.537 5.972 −1.669 1.00 0.611SG 549 ATOM 549 CA ILE 68 −5.822 7.209 −1.631 1.00 0.61 1SG 550 ATOM550 CB ILE 68 −4.620 7.220 −2.526 1.00 0.61 1SG 551 ATOM 551 CG2 ILE 68−3.631 6.168 −2.007 1.00 0.61 1SG 552 ATOM 552 CG1 ILE 68 −5.044 7.025−3.992 1.00 0.61 1SG 553 ATOM 553 CD1 ILE 68 −3.912 7.279 −4.987 1.000.61 1SG 554 ATOM 554 C ILE 68 −6.709 8.307 −2.089 1.00 0.61 1SG 555ATOM 555 O ILE 68 −7.357 8.223 −3.133 1.00 0.61 1SG 556 ATOM 556 N TYR69 −6.777 9.381 −1.287 1.00 0.65 1SG 557 ATOM 557 CA TYR 69 −7.54910.452 −1.799 1.00 0.65 1SG 558 ATOM 558 CB TYR 69 −8.899 10.702 −1.1051.00 0.65 1SG 559 ATOM 559 CG TYR 69 −9.661 11.386 −2.198 1.00 0.65 1SG560 ATOM 560 CD1 TYR 69 −10.223 10.626 −3.201 1.00 0.65 1SG 561 ATOM 561CD2 TYR 69 −9.801 12.753 −2.261 1.00 0.65 1SG 562 ATOM 562 CE1 TYR 69−10.914 11.201 −4.240 1.00 0.65 1SG 563 ATOM 563 CE2 TYR 69 −10.48613.342 −3.300 1.00 0.65 1SG 564 ATOM 564 CZ TYR 69 −11.041 12.565 −4.2921.00 0.65 1SG 565 ATOM 565 OH TYR 69 −11.746 13.144 −5.365 1.00 0.65 1SG566 ATOM 566 C TYR 69 −6.660 11.651 −1.763 1.00 0.65 1SG 567 ATOM 567 OTYR 69 −5.638 11.664 −1.077 1.00 0.65 1SG 568 ATOM 568 N GLN 70 −7.02412.676 −2.547 1.00 0.55 1SG 569 ATOM 569 CA GLN 70 −6.244 13.856 −2.7441.00 0.55 1SG 570 ATOM 570 CB GLN 70 −6.343 14.375 −4.182 1.00 0.55 1SG571 ATOM 571 CG GLN 70 −6.093 13.329 −5.261 1.00 0.55 1SG 572 ATOM 572CD GLN 70 −6.687 13.916 −6.528 1.00 0.55 1SG 573 ATOM 573 OE1 GLN 70−7.446 13.266 −7.246 1.00 0.55 1SG 574 ATOM 574 NE2 GLN 70 −6.345 15.203−6.796 1.00 0.55 1SG 575 ATOM 575 C GLN 70 −6.877 14.964 −1.987 1.000.55 1SG 576 ATOM 576 O GLN 70 −8.096 15.131 −2.002 1.00 0.55 1SG 577ATOM 577 N THR 71 −6.052 15.768 −1.299 1.00 0.55 1SG 578 ATOM 578 CA THR71 −6.633 16.925 −0.707 1.00 0.55 1SG 579 ATOM 579 CB THR 71 −5.73217.555 0.279 1.00 0.55 1SG 580 ATOM 580 OG1 THR 71 −4.533 17.986 −0.3471.00 0.55 1SG 581 ATOM 581 CG2 THR 71 −5.415 16.487 1.336 1.00 0.55 1SG582 ATOM 582 C THR 71 −6.863 17.861 −1.847 1.00 0.55 1SG 583 ATOM 583 OTHR 71 −5.957 18.112 −2.639 1.00 0.55 1SG 584 ATOM 584 N LEU 72 −8.10318.376 −1.958 1.00 0.56 1SG 585 ATOM 585 CA LEU 72 −8.535 19.206 −3.0471.00 0.56 1SG 586 ATOM 586 CB LEU 72 −10.048 19.497 −2.983 1.00 0.56 1SG587 ATOM 587 CG LEU 72 −10.947 18.249 −3.140 1.00 0.56 1SG 588 ATOM 588CD2 LEU 72 −10.704 17.222 −2.019 1.00 0.56 1SG 589 ATOM 589 CD1 LEU 72−10.826 17.639 −4.546 1.00 0.56 1SG 590 ATOM 590 C LEU 72 −7.808 20.525−3.065 1.00 0.56 1SG 591 ATOM 591 O LEU 72 −7.431 21.009 −4.130 1.000.56 1SG 592 ATOM 592 N ARG 73 −7.575 21.132 −1.884 1.00 0.45 1SG 593ATOM 593 CA ARG 73 −7.028 22.461 −1.779 1.00 0.45 1SG 594 ATOM 594 CBARG 73 −7.256 23.059 −0.391 1.00 0.45 1SG 595 ATOM 595 CG ARG 73 −8.73023.180 −0.033 1.00 0.45 1SG 596 ATOM 596 CD ARG 73 −8.937 23.217 1.4761.00 0.45 1SG 597 ATOM 597 NE ARG 73 −10.387 23.447 1.715 1.00 0.45 1SG598 ATOM 598 CZ ARG 73 −11.267 22.407 1.615 1.00 0.45 1SG 599 ATOM 599NH1 ARG 73 −10.855 21.197 1.138 1.00 0.45 1SG 600 ATOM 600 NH2 ARG 73−12.566 22.589 1.998 1.00 0.45 1SG 601 ATOM 601 C ARG 73 −5.543 22.461−1.953 1.00 0.45 1SG 602 ATOM 602 O ARG 73 −4.799 22.093 −1.046 1.000.45 1SG 603 ATOM 603 N GLY 74 −5.080 22.900 −3.138 1.00 0.41 1SG 604ATOM 604 CA GLY 74 −3.682 23.035 −3.434 1.00 0.41 1SG 605 ATOM 605 C GLY74 −3.162 24.234 −2.716 1.00 0.41 1SG 606 ATOM 606 O GLY 74 −1.98324.297 −2.363 1.00 0.41 1SG 607 ATOM 607 N TYR 75 −4.067 25.223 −2.5291.00 0.45 1SG 608 ATOM 608 CA TYR 75 −3.872 26.504 −1.906 1.00 0.45 1SG609 ATOM 609 CB TYR 75 −5.040 26.952 −1.003 1.00 0.45 1SG 610 ATOM 610CG TYR 75 −6.105 27.679 −1.744 1.00 0.45 1SG 611 ATOM 611 CD1 TYR 75−5.937 29.030 −1.944 1.00 0.45 1SG 612 ATOM 612 CD2 TYR 75 −7.260 27.073−2.190 1.00 0.45 1SG 613 ATOM 613 CE1 TYR 75 −6.880 29.777 −2.606 1.000.45 1SG 614 ATOM 614 CE2 TYR 75 −8.220 27.812 −2.857 1.00 0.45 1SG 615ATOM 615 CZ TYR 75 −8.022 29.163 −3.062 1.00 0.45 1SG 616 ATOM 616 OHTYR 75 −8.998 29.925 −3.741 1.00 0.45 1SG 617 ATOM 617 C TYR 75 −2.71526.532 −0.977 1.00 0.45 1SG 618 ATOM 618 O TYR 75 −2.524 25.623 −0.1731.00 0.45 1SG 619 ATOM 619 N ALA 76 −1.883 27.586 −1.092 1.00 0.49 1SG620 ATOM 620 CA ALA 76 −0.916 27.748 −0.055 1.00 0.49 1SG 621 ATOM 621CB ALA 76 0.428 28.361 −0.482 1.00 0.49 1SG 622 ATOM 622 C ALA 76 −1.61028.708 0.832 1.00 0.49 1SG 623 ATOM 623 O ALA 76 −2.219 29.659 0.3451.00 0.49 1SG 624 ATOM 624 N GLN 77 −1.570 28.486 2.155 1.00 0.75 1SG625 ATOM 625 CA GLN 77 −2.346 29.363 2.977 1.00 0.75 1SG 626 ATOM 626 CBGLN 77 −2.507 28.848 4.419 1.00 0.75 1SG 627 ATOM 627 CG GLN 77 −3.75129.364 5.157 1.00 0.75 1SG 628 ATOM 628 CD GLN 77 −3.602 30.830 5.5471.00 0.75 1SG 629 ATOM 629 CE1 GLN 77 −2.855 31.155 6.468 1.00 0.75 1SG630 ATOM 630 NE2 GLN 77 −4.374 31.731 4.879 1.00 0.75 1SG 631 ATOM 631 CGLN 77 −1.639 30.679 2.986 1.00 0.75 1SG 632 ATOM 632 O GLN 77 −0.40930.744 2.982 1.00 0.75 1SG 633 ATOM 633 N LYS 78 −2.417 31.781 2.9691.00 1.06 1SG 634 ATOM 634 CA LYS 78 −1.819 33.082 2.977 1.00 1.06 1SG635 ATOM 635 CB LYS 78 −2.807 34.261 3.006 1.00 1.06 1SG 636 ATOM 636 CGLYS 78 −2.801 34.990 1.664 1.00 1.06 1SG 637 ATOM 637 CD LYS 78 −1.41135.557 1.355 1.00 1.06 1SG 638 ATOM 638 CE LYS 78 −1.194 35.962 −0.1051.00 1.06 1SG 639 ATOM 639 NZ LYS 78 −1.666 37.348 −0.329 1.00 1.06 1SG640 ATOM 640 C LYS 78 −0.875 33.205 4.108 1.00 1.06 1SG 641 ATOM 641 OLYS 78 0.281 33.529 3.855 1.00 1.06 1SG 642 ATOM 642 N LEU 79 −1.35432.984 5.354 1.00 1.02 1SG 643 ATOM 643 CA LEU 79 −0.541 32.980 6.5371.00 1.02 1SG 644 ATOM 644 CB LEU 79 0.897 32.493 6.269 1.00 1.02 1SG645 ATOM 645 CG LEU 79 1.930 32.637 7.374 1.00 1.02 1SG 646 ATOM 646 CD2LEU 79 3.234 31.963 6.925 1.00 1.02 1SG 647 ATOM 647 CD1 LEU 79 1.42032.030 8.668 1.00 1.02 1SG 648 ATOM 648 C LEU 79 −0.591 34.340 7.1351.00 1.02 1SG 649 ATOM 649 O LEU 79 −0.865 35.323 6.448 1.00 1.02 1SG650 ATOM 650 N VAL 80 −0.353 34.414 8.456 1.00 0.70 1SG 651 ATOM 651 CAVAL 80 −0.398 35.656 9.163 1.00 0.70 1SG 652 ATOM 652 CB VAL 80 −0.56735.458 10.626 1.00 0.70 1SG 653 ATOM 653 CG1 VAL 80 −1.957 34.846 10.8651.00 0.70 1SG 654 ATOM 654 CG2 VAL 80 0.581 34.552 11.085 1.00 0.70 1SG655 ATOM 655 C VAL 80 0.893 36.355 8.916 1.00 0.70 1SG 656 ATOM 656 OVAL 80 1.836 35.769 8.395 1.00 0.70 1SG 657 ATOM 657 N SER 81 0.95337.651 9.273 1.00 0.65 1SG 658 ATOM 658 CA SER 81 2.124 38.425 8.9951.00 0.65 1SG 659 ATOM 659 CB SER 81 1.978 39.893 9.432 1.00 0.65 1SG660 ATOM 660 OG SER 81 3.164 40.611 9.134 1.00 0.65 1SG 661 ATOM 661 CSER 81 3.307 37.872 9.726 1.00 0.65 1SG 662 ATOM 662 O SER 81 4.35737.648 9.127 1.00 0.65 1SG 663 ATOM 663 N LYS 82 3.177 37.627 11.0441.00 0.81 1SG 664 ATOM 664 CA LYS 82 4.323 37.200 11.800 1.00 0.81 1SG665 ATOM 665 CB LYS 82 4.046 37.136 13.308 1.00 0.81 1SG 666 ATOM 666 CGLYS 82 5.308 36.907 14.143 1.00 0.81 1SG 667 ATOM 667 CD LYS 82 6.30438.067 14.069 1.00 0.81 1SG 668 ATOM 668 CE LYS 82 5.717 39.417 14.4881.00 0.81 1SG 669 ATOM 669 NZ LYS 82 5.701 39.538 15.964 1.00 0.81 1SG670 ATOM 670 C LYS 82 4.764 35.841 11.357 1.00 0.81 1SG 671 ATOM 671 OLYS 82 5.943 35.605 11.099 1.00 0.81 1SG 672 ATOM 672 N GLU 83 3.79834.918 11.242 1.00 0.61 1SG 673 ATOM 673 CA GLU 83 4.038 33.554 10.8741.00 0.61 1SG 674 ATOM 674 CB GLU 83 2.832 32.648 11.167 1.00 0.61 1SG675 ATOM 675 CG GLU 83 2.730 32.240 12.644 1.00 0.61 1SG 676 ATOM 676 CDGLU 83 2.743 33.482 13.535 1.00 0.61 1SG 677 ATOM 677 OE1 GLU 83 1.73834.240 13.542 1.00 0.61 1SG 678 ATOM 678 OE2 GLU 83 3.777 33.689 14.2251.00 0.61 1SG 679 ATOM 679 C GLU 83 4.428 33.505 9.430 1.00 0.61 1SG 680ATOM 680 O GLU 83 4.991 32.526 8.947 1.00 0.61 1SG 681 ATOM 681 N GLU 844.153 34.594 8.702 1.00 0.46 1SG 682 ATOM 682 CA GLU 84 4.347 34.6657.285 1.00 0.46 1SG 683 ATOM 683 CB GLU 84 4.094 36.084 6.739 1.00 0.461SG 684 ATOM 684 CG GLU 84 4.197 36.214 5.216 1.00 0.46 1SG 685 ATOM 685CD GLU 84 3.829 3.646 4.849 1.00 0.46 1SG 686 ATOM 686 OE1 GLU 84 3.52538.434 5.784 1.00 0.46 1SG 687 ATOM 687 OE2 GLU 84 3.844 37.971 3.6321.00 0.46 1SG 688 ATOM 688 C GLU 84 5.750 34.280 6.938 1.00 0.46 1SG 689ATOM 689 O GLU 84 5.971 33.646 5.907 1.00 0.46 1SG 690 ATOM 690 N LYS 856.735 34.632 7.786 1.00 0.70 1SG 691 ATOM 691 CA LYS 85 8.101 34.4007.417 1.00 0.70 1SG 692 ATOM 692 CB LYS 85 9.098 34.787 8.524 1.00 0.701SG 693 ATOM 693 CG LYS 85 10.552 34.533 8.122 1.00 0.70 1SG 694 ATOM694 CD LYS 85 11.579 35.189 9.048 1.00 0.70 1SG 695 ATOM 695 CE LYS 8511.651 36.711 8.907 1.00 0.70 1SG 696 ATOM 696 NZ LYS 85 12.683 37.2569.818 1.00 0.70 1SG 697 ATOM 697 C LYS 85 8.345 32.964 7.087 1.00 0.701SG 698 ATOM 698 O LYS 85 8.753 32.644 5.973 1.00 0.70 1SG 699 ATOM 699N SER 86 8.082 32.023 8.006 1.00 0.77 1SG 700 ATOM 700 CA SER 86 8.38530.700 7.550 1.00 0.77 1SG 701 ATOM 701 CB SER 86 9.790 30.221 7.9441.00 0.77 1SG 702 ATOM 702 OG SER 86 10.778 31.042 7.339 1.00 0.77 1SG703 ATOM 703 C SER 86 7.429 29.760 8.175 1.00 0.77 1SG 704 ATOM 704 OSER 86 7.763 29.089 9.151 1.00 0.77 1SG 705 ATOM 705 N PHE 87 6.20229.668 7.637 1.00 0.79 1SG 706 ATOM 706 CA PHE 87 5.354 28.707 8.2631.00 0.79 1SG 707 ATOM 707 CB PHE 87 4.409 29.317 9.320 1.00 0.79 1SG708 ATOM 708 CG PHE 87 5.205 29.612 10.558 1.00 0.79 1SG 709 ATOM 709CD1 PHE 87 6.077 30.674 10.626 1.00 0.79 1SG 710 ATOM 710 CD2 PHE 875.072 28.829 11.681 1.00 0.79 1SG 711 ATOM 711 CE1 PHE 87 6.805 30.95011.759 1.00 0.79 1SG 712 ATOM 712 CE2 PHE 87 5.794 29.093 12.823 1.000.79 1SG 713 ATOM 713 CZ PHE 87 6.665 30.154 12.868 1.00 0.79 1SG 714ATOM 714 C PHE 87 4.559 27.900 7.267 1.00 0.79 1SG 715 ATOM 715 O PHE 873.348 28.073 7.130 1.00 0.79 1SG 716 ATOM 716 N PRO 88 5.240 26.9656.597 1.00 0.99 1SG 717 ATOM 717 CA PRO 88 4.611 25.895 5.827 1.00 0.991SG 718 ATOM 718 CD PRO 88 6.541 27.300 6.029 1.00 0.99 1SG 719 ATOM 719CB PRO 88 5.634 25.440 4.787 1.00 0.99 1SG 720 ATOM 720 CG PRO 88 6.59326.628 4.650 1.00 0.99 1SG 721 ATOM 721 C PRO 88 4.380 24.812 6.851 1.000.99 1SG 722 ATOM 722 O PRO 88 3.878 23.730 6.557 1.00 0.99 1SG 723 ATOM723 N ILE 89 4.610 25.283 8.071 1.00 0.98 1SG 724 ATOM 724 CA ILE 894.748 25.109 9.465 1.00 0.98 1SG 725 ATOM 725 CB ILE 89 5.397 26.23510.206 1.00 0.98 1SG 726 ATOM 726 CG2 ILE 89 5.277 25.891 11.699 1.000.98 1SG 727 ATOM 727 CG1 ILE 89 6.852 26.431 9.748 1.00 0.98 1SG 728ATOM 728 CD1 ILE 89 7.749 25.227 10.039 1.00 0.98 1SG 729 ATOM 729 C ILE89 3.346 25.054 9.874 1.00 0.98 1SG 730 ATOM 730 O ILE 89 2.731 26.06610.188 1.00 0.98 1SG 731 ATOM 731 N ALA 90 2.816 23.828 9.840 1.00 0.691SG 732 ATOM 732 CA ALA 90 1.583 23.150 9.631 1.00 0.69 1SG 733 ATOM 733CB ALA 90 1.328 22.124 10.746 1.00 0.69 1SG 734 ATOM 734 C ALA 90 0.33823.956 9.521 1.00 0.69 1SG 735 ATOM 735 O ALA 90 −0.721 23.409 9.8151.00 0.69 1SG 736 ATOM 736 N TYR 91 0.428 25.281 9.300 1.00 0.46 1SG 737ATOM 737 CA TYR 91 −0.776 25.924 8.840 1.00 0.46 1SG 738 ATOM 738 CB TYR91 −0.541 27.264 8.103 1.00 0.46 1SG 739 ATOM 739 CG TYR 91 −0.30828.396 9.036 1.00 0.46 1SG 740 ATOM 740 CD1 TYR 91 0.921 28.629 9.6111.00 0.46 1SG 741 ATOM 741 CD2 TYR 91 −1.348 29.258 9.304 1.00 0.46 1SG742 ATOM 742 CE1 TYR 91 1.090 29.687 10.476 1.00 0.46 1SG 743 ATOM 743CE2 TYR 91 −1.184 30.317 10.164 1.00 0.46 1SG 744 ATOM 744 CZ TYR 910.038 30.531 10.749 1.00 0.46 1SG 745 ATOM 745 OH TYR 91 0.209 31.62011.631 1.00 0.46 1SG 746 ATOM 746 C TYR 91 −1.305 25.035 7.744 1.00 0.461SG 747 ATOM 747 O TYR 91 −2.496 24.727 7.704 1.00 0.46 1SG 748 ATOM 748N SER 92 −0.414 24.565 6.848 1.00 0.44 1SG 749 ATOM 749 CA SER 92 −0.82023.684 5.785 1.00 0.44 1SG 750 ATOM 750 CB SER 92 0.305 23.399 4.7741.00 0.44 1SG 751 ATOM 751 OG SER 92 1.343 22.649 5.387 1.00 0.44 1SG752 ATOM 752 C SER 92 −1.259 22.367 6.355 1.00 0.44 1SG 753 ATOM 753 OSER 92 −2.234 21.775 5.895 1.00 0.44 1SG 754 ATOM 754 N LEU 93 −0.54721.859 7.379 1.00 0.37 1SG 755 ATOM 755 CA LEU 93 −0.878 20.565 7.9151.00 0.37 1SG 756 ATOM 756 CB LEU 93 0.112 20.091 8.995 1.00 0.37 1SG757 ATOM 757 CG LEU 93 1.518 19.757 8.454 1.00 0.37 1SG 758 ATOM 758 CD2LEU 93 2.414 19.188 9.566 1.00 0.37 1SG 759 ATOM 759 CD1 LEU 93 2.16020.960 7.745 1.00 0.37 1SG 760 ATOM 760 C LEU 93 −2.248 20.587 8.5211.00 0.37 1SG 761 ATOM 761 O LEU 93 −3.041 19.667 8.322 1.00 0.37 1SG762 ATOM 762 N VAL 94 −2.567 21.656 9.267 1.00 0.28 1SG 763 ATOM 763 CAVAL 94 −3.814 21.761 9.965 1.00 0.28 1SG 764 ATOM 764 CB VAL 94 −3.91823.043 10.738 1.00 0.28 1SG 765 ATOM 765 CG1 VAL 94 −5.311 23.125 11.3841.00 0.28 1SG 766 ATOM 766 CG2 VAL 94 −2.754 23.105 11.742 1.00 0.28 1SG767 ATOM 767 C VAL 94 −4.936 21.745 8.974 1.00 0.28 1SG 768 ATOM 768 OVAL 94 −5.935 21.054 9.169 1.00 0.28 1SG 769 ATOM 769 N VAL 95 −4.79522.496 7.866 1.00 0.37 1SG 770 ATOM 770 CA VAL 95 −5.878 22.574 6.9281.00 0.37 1SG 771 ATOM 771 CB VAL 95 −5.618 23.545 5.804 1.00 0.37 1SG772 ATOM 772 CG1 VAL 95 −4.459 23.040 4.931 1.00 0.37 1SG 773 ATOM 773CG2 VAL 95 −6.930 23.759 5.031 1.00 0.37 1SG 774 ATOM 774 C VAL 95−6.143 21.223 6.348 1.00 0.37 1SG 775 ATOM 775 O VAL 95 −7.292 20.8016.221 1.00 0.37 1SG 776 ATOM 776 N HIS 96 −5.079 20.494 5.981 1.00 0.641SG 777 ATOM 777 CA HIS 96 −5.288 19.210 5.385 1.00 0.64 1SG 778 ATOM778 ND1 HIS 96 −2.715 20.280 3.369 1.00 0.64 1SG 779 ATOM 779 CG HIS 96−3.632 19.269 3.536 1.00 0.64 1SG 780 ATOM 780 CB HIS 96 −3.996 18.6194.828 1.00 0.64 1SG 781 ATOM 781 NE2 HIS 96 −3.504 19.790 1.348 1.000.64 1SG 782 ATOM 782 CD2 HIS 96 −4.100 18.989 2.296 1.00 0.64 1SG 783ATOM 783 CE1 HIS 96 −2.677 20.554 2.041 1.00 0.64 1SG 784 ATOM 784 C HIS96 −5.869 18.295 6.404 1.00 0.64 1SG 785 ATOM 785 O HIS 96 −6.730 17.4666.109 1.00 0.64 1SG 786 ATOM 786 N LYS 97 −5.397 18.431 7.648 1.00 0.821SG 787 ATOM 787 CA LYS 97 −5.905 17.634 8.717 1.00 0.82 1SG 788 ATOM788 CB LYS 97 −5.146 17.935 10.024 1.00 0.82 1SG 789 ATOM 789 CG LYS 97−5.648 17.188 11.256 1.00 0.82 1SG 790 ATOM 790 CD LYS 97 −6.985 17.71111.774 1.00 0.82 1SG 791 ATOM 791 CE LYS 97 −6.844 18.813 12.820 1.000.82 1SG 792 ATOM 792 NZ LYS 97 −6.281 18.254 14.070 1.00 0.82 1SG 793ATOM 793 C LYS 97 −7.362 17.954 8.868 1.00 0.82 1SG 794 ATOM 794 O LYS97 −8.165 17.083 9.196 1.00 0.82 1SG 795 ATOM 795 N ASP 98 −7.754 19.2278.684 1.00 0.63 1SG 796 ATOM 796 CA ASP 98 −9.152 19.527 8.810 1.00 0.631SG 797 ATOM 797 CB ASP 98 −9.436 21.043 8.806 1.00 0.63 1SG 798 ATOM798 CG ASP 98 −10.908 21.293 9.133 1.00 0.63 1SG 799 ATOM 799 OD1 ASP 98−11.789 20.803 8.376 1.00 0.63 1SG 800 ATOM 800 OD2 ASP 98 −11.16721.999 10.144 1.00 0.63 1SG 801 ATOM 801 C ASP 98 −9.918 18.931 7.6691.00 0.63 1SG 802 ATOM 802 O ASP 98 −10.819 18.122 7.876 1.00 0.63 1SG803 ATOM 803 N ALA 99 −9.535 19.281 6.424 1.00 0.55 1SG 804 ATOM 804 CAALA 99 −10.300 18.920 5.260 1.00 0.55 1SG 805 ATOM 805 CB ALA 99 −9.73819.533 3.967 1.00 0.55 1SG 806 ATOM 806 C ALA 99 −10.316 17.452 5.0511.00 0.55 1SG 807 ATOM 807 O ALA 99 −11.391 16.876 4.877 1.00 0.55 1SG808 ATOM 808 N ILE 100 −9.105 16.860 5.116 1.00 0.80 1SG 809 ATOM 809 CAILE 100 −8.760 15.501 4.818 1.00 0.80 1SG 810 ATOM 810 CB ILE 100 −7.76714.928 5.757 1.00 0.80 1SG 811 ATOM 811 CG2 ILE 100 −8.270 15.309 7.1391.00 0.80 1SG 812 ATOM 812 CG1 ILE 100 −7.520 13.436 5.459 1.00 0.80 1SG813 ATOM 813 CD1 ILE 100 −6.218 12.879 6.033 1.00 0.80 1SG 814 ATOM 814C ILE 100 −9.932 14.624 4.639 1.00 0.80 1SG 815 ATOM 815 O ILE 100−10.325 13.840 5.509 1.00 0.80 1SG 816 ATOM 816 N MET 101 −10.527 14.7983.437 1.00 0.82 1SG 817 ATOM 817 CA MET 101 −11.591 13.970 2.990 1.000.82 1SG 818 ATOM 818 CB MET 101 −12.531 14.602 1.943 1.00 0.82 1SG 819ATOM 819 CG MET 101 −11.949 14.716 0.530 1.00 0.82 1SG 820 ATOM 820 SDMET 101 −13.203 14.991 −0.760 1.00 0.82 1SG 821 ATOM 821 CE MET 101−13.775 16.577 −0.082 1.00 0.82 1SG 822 ATOM 822 C MET 101 −10.90912.827 2.333 1.00 0.82 1SG 823 ATOM 823 O MET 101 −11.473 12.151 1.4741.00 0.82 1SG 824 ATOM 824 N VAL 102 −9.659 12.579 2.753 1.00 0.67 1SG825 ATOM 825 CA VAL 102 −9.019 11.397 2.325 1.00 0.67 1SG 826 ATOM 826CB VAL 102 −7.648 11.626 1.830 1.00 0.67 1SG 827 ATOM 827 CG1 VAL 102−7.090 10.269 1.389 1.00 0.67 1SG 828 ATOM 828 CG2 VAL 102 −7.718 12.7270.762 1.00 0.67 1SG 829 ATOM 829 C VAL 102 −8.915 10.619 3.590 1.00 0.671SG 830 ATOM 830 O VAL 102 −7.832 10.261 4.055 1.00 0.67 1SG 831 ATOM831 N GLU 103 −10.107 10.363 4.155 1.00 0.78 1SG 832 ATOM 832 CA GLU 103−10.419 9.620 5.340 1.00 0.78 1SG 833 ATOM 833 CB GLU 103 −10.086 8.1295.237 1.00 0.78 1SG 834 ATOM 834 CG GLU 103 −10.957 7.401 4.219 1.000.78 1SG 835 ATOM 835 CD GLU 103 −10.857 5.914 4.522 1.00 0.78 1SG 836ATOM 836 OE1 GLU 103 −11.218 5.522 5.664 1.00 0.78 1SG 837 ATOM 837 OE2GLU 103 −10.429 5.149 3.618 1.00 0.78 1SG 838 ATOM 838 C GLU 103 −9.82210.118 6.623 1.00 0.78 1SG 839 ATOM 839 O GLU 103 −9.644 9.308 7.5291.00 0.78 1SG 840 ATOM 840 N ARG 104 −9.513 11.419 6.802 1.00 0.85 1SG841 ATOM 841 CA ARG 104 −9.134 11.740 8.154 1.00 0.85 1SG 842 ATOM 842CB ARG 104 −7.955 12.698 8.381 1.00 0.85 1SG 843 ATOM 843 CG ARG 104−7.408 12.765 9.814 1.00 0.85 1SG 844 ATOM 844 CD ARG 104 −7.957 13.88510.702 1.00 0.85 1SG 845 ATOM 845 NE ARG 104 −7.272 13.769 12.033 1.000.85 1SG 846 ATOM 846 CZ ARG 104 −7.562 14.612 13.075 1.00 0.85 1SG 847ATOM 847 NH1 ARG 104 −8.491 15.598 12.949 1.00 0.85 1SG 848 ATOM 848 NH2ARG 104 −6.933 14.487 14.279 1.00 0.85 1SG 849 ATOM 849 C ARG 104−10.345 12.353 8.745 1.00 0.85 1SG 850 ATOM 850 O ARG 104 −11.356 11.6678.876 1.00 0.85 1SG 851 ATOM 851 N LEU 105 −10.311 13.646 9.131 1.000.64 1SG 852 ATOM 852 CA LEU 105 −11.537 14.070 9.739 1.00 0.64 1SG 853ATOM 853 CB LEU 105 −11.548 15.439 10.431 1.00 0.64 1SG 854 ATOM 854 CGLEU 105 −11.098 15.330 11.886 1.00 0.64 1SG 855 ATOM 855 CD2 LEU 105−11.848 14.212 12.627 1.00 0.64 1SG 856 ATOM 856 CD1 LEU 105 −11.17216.684 12.599 1.00 0.64 1SG 857 ATOM 857 C LEU 105 −12.701 14.064 8.8131.00 0.64 1SG 858 ATOM 858 O LEU 105 −13.636 13.293 9.015 1.00 0.64 1SG859 ATOM 859 N ILE 106 −12.685 14.893 7.757 1.00 0.51 1SG 860 ATOM 860CA ILE 106 −13.891 14.953 6.986 1.00 0.51 1SG 861 ATOM 861 CB ILE 106−13.909 16.026 5.936 1.00 0.51 1SG 862 ATOM 862 CG2 ILE 106 −14.77015.530 4.762 1.00 0.51 1SG 863 ATOM 863 CG1 ILE 106 −14.392 17.352 6.5531.00 0.51 1SG 864 ATOM 864 CD1 ILE 106 −13.534 17.878 7.696 1.00 0.511SG 865 ATOM 865 C ILE 106 −14.246 13.664 6.327 1.00 0.51 1SG 866 ATOM866 O ILE 106 −15.365 13.185 6.505 1.00 0.51 1SG 867 ATOM 867 N HIS 107−13.326 13.047 5.567 1.00 0.42 1SG 868 ATOM 868 CA HIS 107 −13.80711.895 4.869 1.00 0.42 1SG 869 ATOM 869 ND1 HIS 107 −14.241 10.581 1.9091.00 0.42 1SG 870 ATOM 870 CG HIS 107 −13.340 10.282 2.910 1.00 0.42 1SG871 ATOM 871 CB HIS 107 −12.801 11.277 3.899 1.00 0.42 1SG 872 ATOM 872NE2 HIS 107 −13.744 8.425 1.686 1.00 0.42 1SG 873 ATOM 873 CD2 HIS 107−13.047 8.960 2.755 1.00 0.42 1SG 874 ATOM 874 CE1 HIS 107 −14.447 9.4371.208 1.00 0.42 1SG 875 ATOM 875 C HIS 107 −14.136 10.826 5.843 1.000.42 1SG 876 ATOM 876 O HIS 107 −15.243 10.287 5.821 1.00 0.42 1SG 877ATOM 877 N ALA 108 −13.198 10.529 6.761 1.00 0.37 1SG 878 ATOM 878 CAALA 108 −13.413 9.402 7.614 1.00 0.37 1SG 879 ATOM 879 CB ALA 108−12.226 9.078 8.535 1.00 0.37 1SG 880 ATOM 880 C ALA 108 −14.596 9.6268.492 1.00 0.37 1SG 881 ATOM 881 O ALA 108 −15.509 8.805 8.532 1.00 0.371SG 882 ATOM 882 N ILE 109 −14.607 10.750 9.232 1.00 0.74 1SG 883 ATOM883 CA ILE 109 −15.668 10.969 10.173 1.00 0.74 1SG 884 ATOM 884 CB ILE109 −15.332 11.977 11.226 1.00 0.74 1SG 885 ATOM 885 CG2 ILE 109 −16.58012.177 12.099 1.00 0.74 1SG 886 ATOM 886 CG1 ILE 109 −14.094 11.52312.026 1.00 0.74 1SG 887 ATOM 887 CD1 ILE 109 −14.277 10.201 12.767 1.000.74 1SG 888 ATOM 888 C ILE 109 −16.963 11.371 9.530 1.00 0.74 1SG 889ATOM 889 O ILE 109 −18.023 10.895 9.933 1.00 0.74 1SG 890 ATOM 890 N TYR110 −16.958 12.255 8.516 1.00 1.09 1SG 891 ATOM 891 CA TYR 110 −18.26912.618 8.090 1.00 1.09 1SG 892 ATOM 892 CB TYR 110 −18.641 14.069 8.4351.00 1.09 1SG 893 ATOM 893 CG TYR 110 −20.114 14.030 8.632 1.00 1.09 1SG894 ATOM 894 CD1 TYR 110 −20.596 13.581 9.844 1.00 1.09 1SG 895 ATOM 895CD2 TYR 110 −21.022 14.400 7.660 1.00 1.09 1SG 896 ATOM 896 CE1 TYR 110−21.940 13.507 10.108 1.00 1.09 1SG 897 ATOM 897 CE2 TYR 110 −22.37614.332 7.916 1.00 1.09 1SG 898 ATOM 898 CZ TYR 110 −22.833 13.885 9.1341.00 1.09 1SG 899 ATOM 899 OH TYR 110 −24.225 13.818 9.377 1.00 1.09 1SG900 ATOM 900 C TYR 110 −18.314 12.439 6.612 1.00 1.09 1SG 901 ATOM 901 OTYR 110 −18.111 13.387 5.855 1.00 1.09 1SG 902 ATOM 902 N ASN 111−18.568 11.177 6.188 1.00 1.03 1SG 903 ATOM 903 CA ASN 111 −18.70410.686 4.834 1.00 1.03 1SG 904 ATOM 904 CB ASN 111 −17.641 11.111 3.8271.00 1.03 1SG 905 ATOM 905 CG ASN 111 −17.997 12.471 3.256 1.00 1.03 1SG906 ATOM 906 OD1 ASN 111 −17.047 11.685 3.301 1.00 1.03 1SG 907 ATOM 907ND2 ASN 111 −19.305 12.496 3.650 1.00 1.03 1SG 908 ATOM 908 C ASN 111−18.611 9.204 4.967 1.00 1.03 1SG 909 ATOM 909 O ASN 111 −19.629 8.5234.953 1.00 1.03 1SG 910 ATOM 910 N GLN 112 −17.387 8.669 5.143 1.00 0.851SG 911 ATOM 911 CA GLN 112 −17.219 7.269 5.393 1.00 0.85 1SG 912 ATOM912 CB GLN 112 −15.761 6.897 5.685 1.00 0.85 1SG 913 ATOM 913 CG GLN 112−14.904 6.981 4.436 1.00 0.85 1SG 914 ATOM 914 CD GLN 112 −15.473 5.9313.502 1.00 0.85 1SG 915 ATOM 915 OE1 GLN 112 −15.987 6.279 2.442 1.000.85 1SG 916 ATOM 916 NE2 GLN 112 −15.393 4.631 3.900 1.00 0.85 1SG 917ATOM 917 C GLN 112 −17.968 7.054 6.657 1.00 0.85 1SG 918 ATOM 918 O GLN112 −18.612 6.032 6.891 1.00 0.85 1SG 919 ATOM 919 N HIS 113 −17.9008.095 7.490 1.00 0.63 1SG 920 ATOM 920 CA HIS 113 −18.571 8.164 8.7451.00 0.63 1SG 921 ATOM 921 ND1 HIS 113 −21.170 7.160 6.629 1.00 0.63 1SG922 ATOM 922 CG HIS 113 −20.935 7.363 7.973 1.00 0.63 1SG 923 ATOM 923CB HIS 113 −20.090 8.451 8.581 1.00 0.63 1SG 924 ATOM 924 NE2 HIS 113−22.302 5.585 7.714 1.00 0.63 1SG 925 ATOM 925 CD2 HIS 113 −21.637 6.3948.617 1.00 0.63 1SG 926 ATOM 926 CE1 HIS 113 −21.995 6.085 6.533 1.000.63 1SG 927 ATOM 927 C HIS 113 −18.278 6.967 9.605 1.00 0.63 1SG 928ATOM 928 O HIS 113 −19.137 6.112 9.818 1.00 0.63 1SG 929 ATOM 929 N ASN114 −17.022 6.845 10.099 1.00 0.46 1SG 930 ATOM 930 CA ASN 114 −16.7545.754 10.988 1.00 0.46 1SG 931 ATOM 931 CB ASN 114 −15.546 4.897 10.6031.00 0.46 1SG 932 ATOM 932 CG ASN 114 −16.055 3.964 9.509 1.00 0.46 1SG933 ATOM 933 OD1 ASN 114 −15.606 3.971 8.365 1.00 0.46 1SG 934 ATOM 934ND2 ASN 114 −17.049 3.117 9.884 1.00 0.46 1SG 935 ATOM 935 C ASN 114−16.602 6.289 12.373 1.00 0.46 1SG 936 ATOM 936 O ASN 114 −16.357 7.47712.565 1.00 0.46 1SG 937 ATOM 937 N ILE 115 −16.779 5.402 13.373 1.000.42 1SG 938 ATOM 938 CA ILE 115 −16.796 5.737 14.774 1.00 0.42 1SG 939ATOM 939 CB ILE 115 −17.295 4.620 15.643 1.00 0.42 1SG 940 ATOM 940 CG2ILE 115 −18.765 4.356 15.281 1.00 0.42 1SG 941 ATOM 941 CG1 ILE 115−16.395 3.376 15.542 1.00 0.42 1SG 942 ATOM 942 CD1 ILE 115 −16.7452.300 16.572 1.00 0.42 1SG 943 ATOM 943 C ILE 115 −15.466 6.179 15.3081.00 0.42 1SG 944 ATOM 944 O ILE 115 −15.416 7.036 16.187 1.00 0.42 1SG945 ATOM 945 N TYR 116 −14.343 5.598 14.851 1.00 0.29 1SG 946 ATOM 946CA TYR 116 −13.101 6.027 15.442 1.00 0.29 1SG 947 ATOM 947 CB TYR 116−12.551 5.071 16.534 1.00 0.29 1SG 948 ATOM 948 CG TYR 116 −13.373 5.11717.780 1.00 0.29 1SG 949 ATOM 949 CD1 TYR 116 −14.565 4.433 17.871 1.000.29 1SG 950 ATOM 950 CD2 TYR 116 −12.945 5.835 18.882 1.00 0.29 1SG 951ATOM 951 CE1 TYR 116 −15.315 4.461 19.025 1.00 0.29 1SG 952 ATOM 952 CE2TYR 116 −13.681 5.872 20.043 1.00 0.29 1SG 953 ATOM 953 CZ TYR 116−14.872 5.184 20.107 1.00 0.29 1SG 954 ATOM 954 OH TYR 116 −15.646 5.20421.288 1.00 0.29 1SG 955 ATOM 955 C TYR 116 −12.057 6.071 14.367 1.000.29 1SG 956 ATOM 956 O TYR 116 −12.300 5.630 13.245 1.00 0.29 1SG 957ATOM 957 N CYS 117 −10.870 6.640 14.689 1.00 0.18 1SG 958 ATOM 958 CACYS 117 −9.802 6.705 13.726 1.00 0.18 1SG 959 ATOM 959 CB CYS 117 −9.8837.9391 2.804 1.00 0.18 1SG 960 ATOM 960 SG CYS 117 −11.387 7.977 11.7741.00 0.18 1SG 961 ATOM 961 C CYS 117 −8.479 6.777 14.445 1.00 0.18 1SG962 ATOM 962 O CYS 117 −8.374 7.292 15.558 1.00 0.18 1SG 963 ATOM 963 NILE 118 −7.422 6.237 13.806 1.00 0.28 1SG 964 ATOM 964 CA ILE 118 −6.0776.329 14.318 1.00 0.28 1SG 965 ATOM 965 CB ILE 118 −5.393 4.987 14.2961.00 0.28 1SG 966 ATOM 966 CG2 ILE 118 −3.977 5.142 14.861 1.00 0.28 1SG967 ATOM 967 CG1 ILE 118 −6.210 3.964 15.085 1.00 0.28 1SG 968 ATOM 968CD1 ILE 118 −5.782 2.520 14.827 1.00 0.28 1SG 969 ATOM 969 C ILE 118−5.395 7.165 13.290 1.00 0.28 1SG 970 ATOM 970 O ILE 118 −5.282 6.75012.138 1.00 0.28 1SG 971 ATOM 971 N HIS 119 −4.887 8.358 13.653 1.000.50 1SG 972 ATOM 972 CA HIS 119 −4.541 9.200 12.545 1.00 0.50 1SG 973ATOM 973 ND1 HIS 119 −7.323 10.282 11.221 1.00 0.50 1SG 974 ATOM 974 CGHIS 119 −6.722 10.533 12.431 1.00 0.50 1SG 975 ATOM 975 CB HIS 119−5.236 10.569 12.618 1.00 0.50 1SG 976 ATOM 976 NE2 HIS 119 −8.96310.653 12.669 1.00 0.50 1SG 977 ATOM 977 CD2 HIS 119 −7.741 10.75513.308 1.00 0.50 1SG 978 ATOM 978 CE1 HIS 119 −8.660 10.367 11.417 1.000.50 1SG 979 ATOM 979 C HIS 119 −3.092 9.517 12.404 1.00 0.50 1SG 980ATOM 980 O HIS 119 −2.514 10.104 13.300 1.00 0.50 1SG 981 ATOM 981 N TYR120 −2.468 9.117 11.283 1.00 0.75 1SG 982 ATOM 982 CA TYR 120 −1.1519.560 10.913 1.00 0.75 1SG 983 ATOM 983 CB TYR 120 −0.192 10.192 11.9241.00 0.75 1SG 984 ATOM 984 CG TYR 120 −0.551 11.634 12.093 1.00 0.75 1SG985 ATOM 985 CD1 TYR 120 −0.574 12.454 10.989 1.00 0.75 1SG 986 ATOM 986CD2 TYR 120 −0.792 12.212 13.322 1.00 0.75 1SG 987 ATOM 987 CE1 TYR 120−0.880 13.791 11.099 1.00 0.75 1SG 988 ATOM 988 CE2 TYR 120 −1.10813.549 13.450 1.00 0.75 1SG 989 ATOM 989 CZ TYR 120 −1.162 14.340 12.3231.00 0.75 1SG 990 ATOM 990 OH TYR 120 −1.473 15.710 12.400 1.00 0.75 1SG991 ATOM 991 C TYR 120 −0.367 8.641 10.059 1.00 0.75 1SG 992 ATOM 992 OTYR 120 −0.848 7.689 9.456 1.00 0.75 1SG 993 ATOM 993 N ASP 121 0.9119.017 9.946 1.00 1.06 1SG 994 ATOM 994 CA ASP 121 1.849 8.338 9.132 1.001.06 1SG 995 ATOM 995 CB ASP 121 1.306 7.982 7.731 1.00 1.06 1SG 996ATOM 996 CG ASP 121 2.119 6.833 7.139 1.00 1.06 1SG 997 ATOM 997 OD1 ASP121 2.635 5.999 7.931 1.00 1.06 1SG 998 ATOM 998 OD2 ASP 121 2.233 6.7725.884 1.00 1.06 1SG 999 ATOM 999 C ASP 121 2.898 9.338 8.961 1.00 1.061SG 1000 ATOM 1000 O ASP 121 3.147 10.084 9.902 1.00 1.06 1SG 1001 ATOM1001 N ARG 122 3.518 9.374 7.769 1.00 1.27 1SG 1002 ATOM 1002 CA ARG 1224.511 10.375 7.560 1.00 1.27 1SG 1003 ATOM 1003 CB ARG 122 4.010 11.7867.945 1.00 1.27 1SG 1004 ATOM 1004 CG ARG 122 5.101 12.831 8.209 1.001.27 1SG 1005 ATOM 1005 CD ARG 122 4.550 14.147 8.766 1.00 1.27 1SG 1006ATOM 1006 NE ARG 122 5.633 14.870 9.501 1.00 1.27 1SG 1007 ATOM 1007 CZARG 122 6.528 15.681 8.859 1.00 1.27 1SG 1008 ATOM 1008 NH1 ARG 1226.537 15.757 7.496 1.00 1.27 1SG 1009 ATOM 1009 NH2 ARG 122 7.433 16.4059.581 1.00 1.27 1SG 1010 ATOM 1010 C ARG 122 5.728 10.082 8.380 1.001.27 1SG 1011 ATOM 1011 O ARG 122 6.708 9.524 7.907 1.00 1.27 1SG 1012ATOM 1012 N LYS 123 5.707 10.483 9.655 1.00 1.09 1SG 1013 ATOM 1013 CALYS 123 6.852 10.432 10.510 1.00 1.09 1SG 1014 ATOM 1014 CB LYS 1236.738 11.377 11.713 1.00 1.09 1SG 1015 ATOM 1015 CG LYS 123 5.545 11.11212.623 1.00 1.09 1SG 1016 ATOM 1016 CD LYS 123 5.592 11.969 13.889 1.001.09 1SG 1017 ATOM 1017 CE LYS 123 5.414 13.466 13.621 1.00 1.09 1SG1018 ATOM 1018 NZ LYS 123 3.986 13.782 13.386 1.00 1.09 1SG 1019 ATOM1019 C LYS 123 7.295 9.069 10.973 1.00 1.09 1SG 1020 ATOM 1020 O LYS 1238.436 8.973 11.414 1.00 1.09 1SG 1021 ATOM 1021 N ALA 124 6.451 8.00710.978 1.00 0.85 1SG 1022 ATOM 1022 CA ALA 124 6.965 6.754 11.507 1.000.85 1SG 1023 ATOM 1023 CB ALA 124 6.013 6.055 12.494 1.00 0.85 1SG 1024ATOM 1024 C ALA 124 7.239 5.769 10.399 1.00 0.85 1SG 1025 ATOM 1025 OALA 124 6.321 5.100 9.930 1.00 0.85 1SG 1026 ATOM 1026 N PRO 125 8.5145.562 10.102 1.00 0.92 1SG 1027 ATOM 1027 CA PRO 125 8.965 4.789 8.9621.00 0.92 1SG 1028 ATOM 1028 CD PRO 125 9.488 6.590 10.433 1.00 0.92 1SG1029 ATOM 1029 CB PRO 125 10.410 5.207 8.697 1.00 0.92 1SG 1030 ATOM1030 CG PRO 125 10.496 6.618 9.285 1.00 0.92 1SG 1031 ATOM 1031 C PRO125 8.823 3.299 8.909 1.00 0.92 1SG 1032 ATOM 1032 O PRO 125 8.272 2.6749.815 1.00 0.92 1SG 1033 ATOM 1033 N ASP 126 9.382 2.759 7.805 1.00 0.781SG 1034 ATOM 1034 CA ASP 126 9.370 1.429 7.265 1.00 0.78 1SG 1035 ATOM1035 CB ASP 126 10.099 1.396 5.908 1.00 0.78 1SG 1036 ATOM 1036 CG ASP126 10.007 0.017 5.263 1.00 0.78 1SG 1037 ATOM 1037 OD1 ASP 126 9.333−0.883 5.830 1.00 0.78 1SG 1038 ATOM 1038 OD2 ASP 126 10.623 −0.1514.177 1.00 0.78 1SG 1039 ATOM 1039 C ASP 126 10.039 0.421 8.140 1.000.78 1SG 1040 ATOM 1040 O ASP 126 9.469 −0.648 8.355 1.00 0.78 1SG 1041ATOM 1041 N THR 127 11.251 0.722 8.662 1.00 0.40 1SG 1042 ATOM 1042 CATHR 127 12.024 −0.259 9.383 1.00 0.40 1SG 1043 ATOM 1043 CB THR 12713.254 0.323 10.017 1.00 0.40 1SG 1044 ATOM 1044 OG1 THR 127 14.0840.908 9.022 1.00 0.40 1SG 1045 ATOM 1045 CG2 THR 127 14.019 −0.79910.745 1.00 0.40 1SG 1046 ATOM 1046 C THR 127 11.175 −0.845 10.458 1.000.40 1SG 1047 ATOM 1047 O THR 127 10.777 −2.006 10.377 1.00 0.40 1SG1048 ATOM 1048 N PHE 128 10.847 −0.049 11.484 1.00 0.43 1SG 1049 ATOM1049 CA PHE 128 9.939 −0.548 12.464 1.00 0.43 1SG 1050 ATOM 1050 CB PHE128 10.617 −1.358 13.588 1.00 0.43 1SG 1051 ATOM 1051 CG PHE 128 11.189−2.612 13.016 1.00 0.43 1SG 1052 ATOM 1052 CD1 PHE 128 12.446 −2.61612.455 1.00 0.43 1SG 1053 ATOM 1053 CD2 PHE 128 10.467 −3.783 13.0281.00 0.43 1SG 1054 ATOM 1054 CE1 PHE 128 12.974 −3.769 11.922 1.00 0.431SG 1055 ATOM 1055 CE2 PHE 128 10.990 −4.940 12.498 1.00 0.43 1SG 1056ATOM 1056 CZ PHE 128 12.246 −4.934 11.943 1.00 0.43 1SG 1057 ATOM 1057 CPHE 128 9.359 0.654 13.112 1.00 0.43 1SG 1058 ATOM 1058 O PHE 128 9.6270.905 14.287 1.00 0.43 1SG 1059 ATOM 1059 N LYS 129 8.553 1.453 12.3841.00 0.58 1SG 1060 ATOM 1060 CA LYS 129 8.070 2.556 13.137 1.00 0.58 1SG1061 ATOM 1061 CB LYS 129 8.221 3.883 12.412 1.00 0.58 1SG 1062 ATOM1062 CG LYS 129 9.707 4.229 12.288 1.00 0.58 1SG 1063 ATOM 1063 CD LYS129 10.471 3.303 11.335 1.00 0.58 1SG 1064 ATOM 1064 CE LYS 129 11.9903.383 11.458 1.00 0.58 1SG 1065 ATOM 1065 NZ LYS 129 12.614 3.155 10.1351.00 0.58 1SG 1066 ATOM 1066 C LYS 129 6.679 2.287 13.581 1.00 0.58 1SG1067 ATOM 1067 O LYS 129 5.975 3.181 14.042 1.00 0.58 1SG 1068 ATOM 1068N VAL 130 6.281 1.008 13.501 1.00 0.37 1SG 1069 ATOM 1069 CA VAL 1305.059 0.526 14.068 1.00 0.37 1SG 1070 ATOM 1070 CB VAL 130 4.017 0.12413.066 1.00 0.37 1SG 1071 ATOM 1071 CG1 VAL 130 2.907 −0.632 13.813 1.000.37 1SG 1072 ATOM 1072 CG2 VAL 130 3.494 1.390 12.368 1.00 0.37 1SG1073 ATOM 1073 C VAL 130 5.496 −0.718 14.768 1.00 0.37 1SG 1074 ATOM1074 O VAL 130 6.210 −1.532 14.185 1.00 0.37 1SG 1075 ATOM 1075 N ALA131 5.105 −0.893 16.043 1.00 0.16 1SG 1076 ATOM 1076 CA ALA 131 5.552−2.049 16.768 1.00 0.16 1SG 1077 ATOM 1077 CB ALA 131 5.355 −1.94918.288 1.00 0.16 1SG 1078 ATOM 1078 C ALA 131 4.823 −3.266 16.280 1.000.16 1SG 1079 ATOM 1079 O ALA 131 3.724 −3.174 15.734 1.00 0.16 1SG 1080ATOM 1080 N MET 132 5.462 −4.445 16.453 1.00 0.28 1SG 1081 ATOM 1081 CAMET 132 4.947 −5.723 16.035 1.00 0.28 1SG 1082 ATOM 1082 CB MET 1325.984 −6.860 16.078 1.00 0.28 1SG 1083 ATOM 1083 CG MET 132 7.054 −6.72214.990 1.00 0.28 1SG 1084 ATOM 1084 SD MET 132 8.084 −8.197 14.722 1.000.28 1SG 1085 ATOM 1085 CE MET 132 9.156 −7.927 16.162 1.00 0.28 1SG1086 ATOM 1086 C MET 132 3.762 −6.124 16.851 1.00 0.28 1SG 1087 ATOM1087 O MET 132 2.807 −6.692 16.322 1.00 0.28 1SG 1088 ATOM 1088 N ASN133 3.757 −5.783 18.159 1.00 0.53 1SG 1089 ATOM 1089 CA ASN 133 2.676−6.104 19.057 1.00 0.53 1SG 1090 ATOM 1090 CB ASN 133 2.920 −5.63320.504 1.00 0.53 1SG 1091 ATOM 1091 CG ASN 133 3.116 −4.126 20.527 1.000.53 1SG 1092 ATOM 1092 OD1 ASN 133 3.461 −3.506 19.523 1.00 0.53 1SG1093 ATOM 1093 ND2 ASN 133 2.913 −3.516 21.725 1.00 0.53 1SG 1094 ATOM1094 C ASN 133 1.484 −5.445 18.497 1.00 0.53 1SG 1095 ATOM 1095 O ASN133 0.338 −5.772 18.803 1.00 0.53 1SG 1096 ATOM 1096 N ASN 134 1.769−4.398 17.730 1.00 0.72 1SG 1097 ATOM 1097 CA ASN 134 0.790 −3.81116.915 1.00 0.72 1SG 1098 ATOM 1098 CB ASN 134 −0.256 −4.783 16.329 1.000.72 1SG 1099 ATOM 1099 CG ASN 134 0.445 −5.681 15.314 1.00 0.72 1SG1100 ATOM 1100 OD1 ASN 134 1.439 −5.289 14.704 1.00 0.72 1SG 1101 ATOM1101 ND2 ASN 134 −0.089 −6.918 15.123 1.00 0.72 1SG 1102 ATOM 1102 C ASN134 0.128 −2.777 17.695 1.00 0.72 1SG 1103 ATOM 1103 O ASN 134 −0.275−2.944 18.845 1.00 0.72 1SG 1104 ATOM 1104 N LEU 135 0.069 −1.645 17.0181.00 0.68 1SG 1105 ATOM 1105 CA LEU 135 −0.645 −0.501 17.411 1.00 0.681SG 1106 ATOM 1106 CB LEU 135 −0.505 0.542 16.281 1.00 0.68 1SG 1107ATOM 1107 CG LEU 135 −1.429 1.773 16.249 1.00 0.68 13G 1108 ATOM 1108CD2 LEU 135 −2.903 1.401 16.011 1.00 0.68 1SG 1109 ATOM 1109 CD1 LEU 135−0.958 2.722 15.136 1.00 0.68 1SG 1110 ATOM 1110 C LEU 135 −2.040 −1.00117.461 1.00 0.68 1SG 1111 ATOM 1111 O LEU 135 −2.819 −0.653 18.346 1.000.68 1SG 1112 ATOM 1112 N ALA 136 −2.358 −1.882 16.496 1.00 0.41 1SG1113 ATOM 1113 CA ALA 136 −3.677 −2.413 16.333 1.00 0.41 1SG 1114 ATOM1114 CB ALA 136 −3.795 −3.346 15.111 1.00 0.41 1SG 1115 ATOM 1115 C ALA136 −4.128 −3.206 17.521 1.00 0.41 1SG 1116 ATOM 1116 O ALA 136 −5.229−2.990 18.026 1.00 0.41 1SG 1117 ATOM 1117 N LYS 137 −3.303 −4.15018.008 1.00 0.36 1SG 1118 ATOM 1118 CA LYS 137 −3.782 −4.997 19.059 1.000.36 1SG 1119 ATOM 1119 CB LYS 137 −2.854 −6.200 19.301 1.00 0.36 1SG1120 ATOM 1120 CG LYS 137 −3.543 −7.403 19.953 1.00 0.36 1SG 1121 ATOM1121 CD LYS 137 −2.841 −8.739 19.674 1.00 0.36 1SG 1122 ATOM 1122 CE LYS137 −3.170 −9.305 18.282 1.00 0.36 1SG 1123 ATOM 1123 NZ LYS 137 −2.288−10.459 17.969 1.00 0.36 1SG 1124 ATOM 1124 C LYS 137 −3.949 −4.16420.285 1.00 0.36 1SG 1125 ATOM 1125 O LYS 137 −4.897 −4.338 21.046 1.000.36 1SG 1126 ATOM 1126 N CYS 138 −3.016 −3.226 20.514 1.00 0.51 1SG1127 ATOM 1127 CA CYS 138 −3.110 −2.371 21.660 1.00 0.51 1SG 1128 ATOM1128 CB CYS 138 −1.848 −1.518 21.823 1.00 0.51 1SG 1129 ATOM 1129 SG CYS138 −0.363 −2.539 22.079 1.00 0.51 1SG 1130 ATOM 1130 C CYS 138 −4.311−1.476 21.525 1.00 0.51 1SG 1131 ATOM 1131 O CYS 138 −5.079 −1.31022.474 1.00 0.51 1SG 1132 ATOM 1132 N PHE 139 −4.520 −0.888 20.332 1.000.47 1SG 1133 ATOM 1133 CA PHE 139 −5.651 −0.021 20.174 1.00 0.47 1SG1134 ATOM 1134 CB PHE 139 −5.655 0.821 18.881 1.00 0.47 1SG 1135 ATOM1135 CG PHE 139 −4.870 2.066 19.146 1.00 0.47 1SG 1136 ATOM 1136 CD1 PHE139 −5.485 3.127 19.772 1.00 0.47 1SG 1137 ATOM 1137 CD2 PHE 139 −3.5542.206 18.769 1.00 0.47 1SG 1138 ATOM 1138 CE1 PHE 139 −4.808 4.29520.033 1.00 0.47 1SG 1139 ATOM 1139 CE2 PHE 139 −2.870 3.374 19.028 1.000.47 1SG 1140 ATOM 1140 CZ PHE 139 −3.491 4.423 19.663 1.00 0.47 1SG1141 ATOM 1141 C PHE 139 −6.925 −0.806 20.262 1.00 0.47 1SG 1142 ATOM1142 O PHE 139 −7.947 −0.283 20.705 1.00 0.47 1SG 1143 ATOM 1143 N SER140 −6.911 −2.083 19.829 1.00 0.33 1SG 1144 ATOM 1144 CA SER 140 −8.131−2.839 19.788 1.00 0.33 1SG 1145 ATOM 1145 CB SER 140 −7.973 −4.24619.165 1.00 0.33 1SG 1146 ATOM 1146 OG SER 140 −7.467 −5.159 20.124 1.000.33 1SG 1147 ATOM 1147 C SER 140 −8.717 −3.056 21.153 1.00 0.33 1SG1148 ATOM 1148 O SER 140 −9.925 −2.904 21.332 1.00 0.33 1SG 1149 ATOM1149 N ASN 141 −7.903 −3.472 22.149 1.00 0.45 1SG 1150 ATOM 1150 CA ASN141 −8.495 −3.697 23.440 1.00 0.45 1SG 1151 ATOM 1151 CB ASN 141 −7.911−4.819 24.311 1.00 0.45 1SG 1152 ATOM 1152 CG ASN 141 −8.829 −5.98723.960 1.00 0.45 1SG 1153 ATOM 1153 OD1 ASN 141 −8.535 −6.881 23.1721.00 0.45 1SG 1154 ATOM 1154 ND2 ASN 141 −10.054 −5.947 24.544 1.00 0.451SG 1155 ATOM 1155 C ASN 141 −8.742 −2.474 24.241 1.00 0.45 1SG 1156ATOM 1156 O ASN 141 −9.631 −2.486 25.094 1.00 0.45 1SG 1157 ATOM 1157 NILE 142 −7.946 −1.409 24.038 1.00 0.75 1SG 1158 ATOM 1158 CA ILE 142−8.111 −0.214 24.806 1.00 0.75 1SG 1159 ATOM 1159 CB ILE 142 −6.8470.606 25.003 1.00 0.75 1SG 1160 ATOM 1160 CG2 ILE 142 −6.479 1.35823.721 1.00 0.75 1SG 1161 ATOM 1161 CG1 ILE 142 −7.064 1.520 26.219 1.000.75 1SG 1162 ATOM 1162 CD1 ILE 142 −7.416 0.711 27.473 1.00 0.75 1SG1163 ATOM 1163 C ILE 142 −9.291 0.627 24.379 1.00 0.75 1SG 1164 ATOM1164 O ILE 142 −9.797 1.421 25.174 1.00 0.75 1SG 1165 ATOM 1165 N PHE143 −9.747 0.490 23.118 1.00 0.70 1SG 1166 ATOM 1166 CA PHE 143 −10.7271.383 22.564 1.00 0.70 1SG 1167 ATOM 1167 CB PHE 143 −11.281 1.10121.130 1.00 0.70 1SG 1168 ATOM 1168 CG PHE 143 −12.568 0.323 21.156 1.000.70 1SG 1169 ATOM 1169 CD1 PHE 143 −12.596 −1.045 21.163 1.00 0.70 1SG1170 ATOM 1170 CD2 PHE 143 −13.772 1.006 21.161 1.00 0.70 1SG 1171 ATOM1171 CE1 PHE 143 −13.799 −1.712 21.188 1.00 0.70 1SG 1172 ATOM 1172 CE2PHE 143 −14.977 0.346 21.192 1.00 0.70 1SG 1173 ATOM 1173 CZ PHE 143−14.990 −1.027 21.205 1.00 0.70 1SG 1174 ATOM 1174 C PHE 143 −11.9301.284 23.446 1.00 0.70 1SG 1175 ATOM 1175 O PHE 143 −12.604 2.279 23.7081.00 0.70 1SG 1176 ATOM 1176 N ILE 144 −12.220 0.071 23.953 1.00 0.301SG 1177 ATOM 1177 CA ILE 144 −13.363 −0.096 24.797 1.00 0.30 1SG 1178ATOM 1178 CB ILE 144 −13.546 −1.505 25.286 1.00 0.30 1SG 1179 ATOM 1179CG2 ILE 144 −14.567 −1.484 26.431 1.00 0.30 1SG 1180 ATOM 1180 CG1 ILE144 −13.946 −2.431 24.120 1.00 0.30 1SG 1181 ATOM 1181 CD1 ILE 144−14.069 −3.907 24.501 1.00 0.30 1SG 1182 ATOM 1182 C ILE 144 −13.2020.788 25.995 1.00 0.30 1SG 1183 ATOM 1183 O ILE 144 −14.174 1.376 26.4651.00 0.30 1SG 1184 ATOM 1184 N ALA 145 −11.973 0.902 26.535 1.00 0.091SG 1185 ATOM 1185 CA ALA 145 −11.757 1.722 27.692 1.00 0.09 1SG 1186ATOM 1186 CB ALA 145 −10.312 1.659 28.224 1.00 0.09 1SG 1187 ATOM 1187 CALA 145 −12.043 3.148 27.335 1.00 0.09 1SG 1188 ATOM 1188 O ALA 145−12.677 3.866 28.105 1.00 0.09 1SG 1189 ATOM 1189 N SER 146 −11.5963.600 26.149 1.00 0.32 1SG 1190 ATOM 1190 CA SER 146 −11.819 4.97025.778 1.00 0.32 1SG 1191 ATOM 1191 CB SER 146 −11.208 5.351 24.414 1.000.32 1SG 1192 ATOM 1192 OG SER 146 −11.922 4.741 23.352 1.00 0.32 1SG1193 ATOM 1193 C SER 146 −13.291 5.171 25.667 1.00 0.32 1SG 1194 ATOM1194 O SER 146 −13.831 6.196 26.082 1.00 0.32 1SG 1195 ATOM 1195 N LYS147 −13.975 4.166 25.104 1.00 0.74 1SG 1196 ATOM 1196 CA LYS 147 −15.3764.233 24.848 1.00 0.74 1SG 1197 ATOM 1197 CB LYS 147 −15.829 2.89824.227 1.00 0.74 1SG 1198 ATOM 1198 CG LYS 147 −17.122 2.903 23.416 1.000.74 1SG 1199 ATOM 1199 CD LYS 147 −18.387 3.211 24.204 1.00 0.74 1SG1200 ATOM 1200 CE LYS 147 −19.638 2.800 23.431 1.00 0.74 1SG 1201 ATOM1201 NZ LYS 147 −19.571 3.330 22.051 1.00 0.74 1SG 1202 ATOM 1202 C LYS147 −16.091 4.440 26.151 1.00 0.74 1SG 1203 ATOM 1203 O LYS 147 −16.9175.343 26.272 1.00 0.74 1SG 1204 ATOM 1204 N LEU 148 −15.777 3.615 27.1721.00 0.83 1SG 1205 ATOM 1205 CA LEU 148 −16.488 3.678 28.421 1.00 0.831SG 1206 ATOM 1206 CB LEU 148 −16.254 2.439 29.309 1.00 0.83 1SG 1207ATOM 1207 CG LEU 148 −17.194 2.341 30.532 1.00 0.83 1SG 1208 ATOM 1208CD2 LEU 148 −18.664 2.399 30.087 1.00 0.83 1SG 1209 ATOM 1209 CD1 LEU148 −16.868 3.371 31.626 1.00 0.83 1SG 1210 ATOM 1210 C LEU 148 −16.1614.907 29.222 1.00 0.83 1SG 1211 ATOM 1211 O LEU 148 −17.063 5.574 29.7261.00 0.83 1SG 1212 ATOM 1212 N GLU 149 −14.871 5.266 29.370 1.00 0.561SG 1213 ATOM 1213 CA GLU 149 −14.609 6.363 30.264 1.00 0.56 1SG 1214ATOM 1214 CB GLU 149 −13.408 6.142 31.197 1.00 0.56 1SG 1215 ATOM 1215CG GLU 149 −13.696 5.152 32.325 1.00 0.56 1SG 1216 ATOM 1216 CD GLU 149−14.692 5.808 33.275 1.00 0.56 1SG 1217 ATOM 1217 OE1 GLU 149 −15.9235.641 33.059 1.00 0.56 1SG 1218 ATOM 1218 OE2 GLU 149 −14.231 6.48834.230 1.00 0.56 1SG 1219 ATOM 1219 C GLU 149 −14.346 7.614 29.498 1.000.56 1SG 1220 ATOM 1220 O GLU 149 −13.283 7.787 28.905 1.00 0.56 1SG1221 ATOM 1221 N ALA 150 −15.330 8.532 29.499 1.00 0.36 1SG 1222 ATOM1222 CA ALA 150 −15.164 9.777 28.816 1.00 0.36 1SG 1223 ATOM 1223 CB ALA150 −16.454 10.611 28.765 1.00 0.36 1SG 1224 ATOM 1224 C ALA 150 −14.14810.592 29.547 1.00 0.36 1SG 1225 ATOM 1225 O ALA 150 −13.252 11.17528.941 1.00 0.36 1SG 1226 ATOM 1226 N VAL 151 −14.273 10.655 30.886 1.000.54 1SG 1227 ATOM 1227 CA VAL 151 −13.400 11.473 31.672 1.00 0.54 1SG1228 ATOM 1228 CB VAL 151 −13.832 11.559 33.111 1.00 0.54 1SG 1229 ATOM1229 CG1 VAL 151 −15.180 12.294 33.153 1.00 0.54 1SG 1230 ATOM 1230 CG2VAL 151 −13.912 10.147 33.720 1.00 0.54 1SG 1231 ATOM 1231 C VAL 151−12.015 10.938 31.625 1.00 0.54 1SG 1232 ATOM 1232 O VAL 151 −11.06111.664 31.348 1.00 0.54 1SG 1233 ATOM 1233 N GLU 152 −11.872 9.62631.848 1.00 0.65 1SG 1234 ATOM 1234 CA GLU 152 −10.552 9.103 31.921 1.000.65 1SG 1235 ATOM 1235 CB GLU 152 −10.473 7.641 32.389 1.00 0.65 1SG1236 ATOM 1236 CG GLU 152 −9.028 7.162 32.515 1.00 0.65 1SG 1237 ATOM1237 CD GLU 152 −8.249 8.154 33.362 1.00 0.65 1SG 1238 ATOM 1238 OE1 GLU152 −8.889 8.851 34.194 1.00 0.65 1SG 1239 ATOM 1239 OE2 GLU 152 −7.0038.230 33.183 1.00 0.65 1SG 1240 ATOM 1240 C GLU 152 −9.910 9.239 30.5891.00 0.65 1SG 1241 ATOM 1241 O GLU 152 −8.698 9.431 30.507 1.00 0.65 1SG1242 ATOM 1242 N TYR 153 −10.664 9.138 29.481 1.00 0.42 1SG 1243 ATOM1243 CA TYR 153 −9.839 9.290 28.328 1.00 0.42 1SG 1244 ATOM 1244 CB TYR153 −9.323 7.983 27.707 1.00 0.42 1SG 1245 ATOM 1245 CG TYR 153 −8.3957.335 28.675 1.00 0.42 1SG 1246 ATOM 1246 CD1 TYR 153 −7.132 7.84328.898 1.00 0.42 1SG 1247 ATOM 1247 CD2 TYR 153 −8.795 6.227 29.377 1.000.42 1SG 1248 ATOM 1248 CE1 TYR 153 −6.273 7.249 29.799 1.00 0.42 1SG1249 ATOM 1249 CE2 TYR 153 −7.935 5.640 30.269 1.00 0.42 1SG 1250 ATOM1250 CZ TYR 153 −6.674 6.134 30.486 1.00 0.42 1SG 1251 ATOM 1251 OH TYR153 −5.813 5.505 31.412 1.00 0.42 1SG 1252 ATOM 1252 C TYR 153 −10.49810.012 27.216 1.00 0.42 1SG 1253 ATOM 1253 O TYR 153 −11.628 9.71926.825 1.00 0.42 1SG 1254 ATOM 1254 N ALA 154 −9.784 11.039 26.724 1.000.42 1SG 1255 ATOM 1255 CA ALA 154 −10.121 11.697 25.505 1.00 0.42 1SG1256 ATOM 1256 CB ALA 154 −9.377 13.031 25.325 1.00 0.42 1SG 1257 ATOM1257 C ALA 154 −9.673 10.775 24.417 1.00 0.42 1SG 1258 ATOM 1258 O ALA154 −10.340 10.627 23.395 1.00 0.42 1SG 1259 ATOM 1259 N HIS 155 −8.50210.129 24.616 1.00 0.66 1SG 1260 ATOM 1260 CA HIS 155 −7.992 9.25423.603 1.00 0.66 1SG 1261 ATOM 1261 ND1 HIS 155 −5.999 11.960 23.0871.00 0.66 1SG 1262 ATOM 1262 CG HIS 155 −7.199 11.456 22.639 1.00 0.661SG 1263 ATOM 1263 CB HIS 155 −7.478 10.009 22.370 1.00 0.66 1SG 1264ATOM 1264 NE2 HIS 155 −7.364 13.697 22.832 1.00 0.66 1SG 1265 ATOM 1265CD2 HIS 155 −8.022 12.530 22.491 1.00 0.66 1SG 1266 ATOM 1266 CE1 HIS155 −6.153 13.305 23.183 1.00 0.66 1SG 1267 ATOM 1267 C HIS 155 −6.9138.371 24.148 1.00 0.66 1SG 1268 ATOM 1268 O HIS 155 −6.611 8.391 25.3391.00 0.66 1SG 1269 ATOM 1269 N ILE 156 −6.345 7.519 23.267 1.00 0.72 1SG1270 ATOM 1270 CA ILE 156 −5.295 6.620 23.651 1.00 0.72 1SG 1271 ATOM1271 CB ILE 156 −5.689 5.175 23.571 1.00 0.72 1SG 1272 ATOM 1272 CG2 ILE156 −4.474 4.328 23.987 1.00 0.72 1SG 1273 ATOM 1273 CG1 ILE 156 −6.9384.914 24.428 1.00 0.72 1SG 1274 ATOM 1274 CD1 ILE 156 −6.758 5.26125.903 1.00 0.72 1SG 1275 ATOM 1275 C ILE 156 −4.208 6.812 22.651 1.000.72 1SG 1276 ATOM 1276 O ILE 156 −4.477 6.979 21.462 1.00 0.72 1SG 1277ATOM 1277 N SER 157 −2.935 6.800 23.086 1.00 0.71 1SG 1278 ATOM 1278 CASER 157 −1.948 7.033 22.079 1.00 0.71 1SG 1279 ATOM 1279 CB SER 157−1.477 8.486 22.036 1.00 0.71 1SG 1280 ATOM 1280 OG SER 157 −2.544 9.34221.653 1.00 0.71 1SG 1281 ATOM 1281 C SER 157 −0.757 6.151 22.287 1.000.71 1SG 1282 ATOM 1282 O SER 157 −0.477 5.753 23.418 1.00 0.71 1SG 1283ATOM 1283 N ARG 158 −0.010 5.817 21.195 1.00 0.79 1SG 1284 ATOM 1284 CAARG 158 1.113 4.951 21.431 1.00 0.79 1SG 1285 ATOM 1285 CB ARG 158 0.6833.485 21.389 1.00 0.79 1SG 1286 ATOM 1286 CG ARG 158 −0.288 3.163 22.5221.00 0.79 1SG 1287 ATOM 1287 CD ARG 158 −1.141 1.925 22.269 1.00 0.791SG 1288 ATOM 1288 NE ARG 158 −0.238 0.842 21.802 1.00 0.79 1SG 1289ATOM 1289 CZ ARG 158 −0.180 0.564 20.469 1.00 0.79 1SG 1290 ATOM 1290NH1 ARG 158 −0.844 1.360 19.580 1.00 0.79 1SG 1291 ATOM 1291 NH2 ARG 1580.505 −0.532 20.036 1.00 0.79 1SG 1292 ATOM 1292 C ARG 158 2.280 5.07520.467 1.00 0.79 1SG 1293 ATOM 1293 O ARG 158 2.830 4.046 20.102 1.000.79 1SG 1294 ATOM 1294 N LEU 159 2.756 6.275 20.046 1.00 0.93 1SG 1295ATOM 1295 CA LEU 159 3.993 6.238 19.282 1.00 0.93 1SG 1296 ATOM 1296 CBLEU 159 4.592 7.546 18.748 1.00 0.93 1SG 1297 ATOM 1297 CG LEU 159 4.1048.152 17.436 1.00 0.93 1SG 1298 ATOM 1298 CD2 LEU 159 3.785 7.114 16.3561.00 0.93 1SG 1299 ATOM 1299 CD1 LEU 159 5.133 9.203 16.988 1.00 0.931SG 1300 ATOM 1300 C LEU 159 5.092 5.911 20.229 1.00 0.93 1SG 1301 ATOM1301 O LEU 159 5.072 4.892 20.915 1.00 0.93 1SG 1302 ATOM 1302 N GLN 1606.102 6.818 20.258 1.00 0.94 1SG 1303 ATOM 1303 CA GLN 160 7.196 6.73521.171 1.00 0.94 1SG 1304 ATOM 1304 CB GLN 160 7.729 5.321 21.350 1.000.94 1SG 1305 ATOM 1305 CG GLN 160 8.257 4.642 20.106 1.00 0.94 1SG 1306ATOM 1306 CD GLN 160 7.884 3.222 20.398 1.00 0.94 1SG 1307 ATOM 1307 OE1GLN 160 7.971 2.839 21.560 1.00 0.94 1SG 1308 ATOM 1308 NE2 GLN 1607.421 2.449 19.383 1.00 0.94 1SG 1309 ATOM 1309 C GLN 160 8.311 7.64620.767 1.00 0.94 1SG 1310 ATOM 1310 O GLN 160 8.540 8.664 21.413 1.000.94 1SG 1311 ATOM 1311 N ALA 161 9.028 7.323 19.676 1.00 0.64 1SG 1312ATOM 1312 CA ALA 161 10.245 8.018 19.365 1.00 0.64 1SG 1313 ATOM 1313 CBALA 161 10.848 7.588 18.017 1.00 0.64 1SG 1314 ATOM 1314 C ALA 16110.110 9.514 19.340 1.00 0.64 1SG 1315 ATOM 1315 O ALA 161 10.592 10.16220.266 1.00 0.64 1SG 1316 ATOM 1316 N ASP 162 9.465 10.119 18.319 1.000.57 1SG 1317 ATOM 1317 CA ASP 162 9.502 11.555 18.279 1.00 0.57 1SG1318 ATOM 1318 CB ASP 162 8.826 12.184 17.049 1.00 0.57 1SG 1319 ATOM1319 CG ASP 162 9.789 12.083 15.881 1.00 0.57 1SG 1320 ATOM 1320 OD1 ASP162 10.891 11.504 16.072 1.00 0.57 1SG 1321 ATOM 1321 OD2 ASP 162 9.43312.572 14.776 1.00 0.57 1SG 1322 ATOM 1322 C ASP 162 8.813 12.090 19.4721.00 0.57 1SG 1323 ATOM 1323 O ASP 162 9.448 12.414 20.474 1.00 0.57 1SG1324 ATOM 1324 N LEU 163 7.478 12.201 19.418 1.00 0.92 1SG 1325 ATOM1325 CA LEU 163 6.936 12.621 20.659 1.00 0.92 1SG 1326 ATOM 1326 CB LEU163 5.516 13.192 20.569 1.00 0.92 1SG 1327 ATOM 1327 CG LEU 163 5.47514.526 19.804 1.00 0.92 1SG 1328 ATOM 1328 CD2 LEU 163 5.932 14.34518.348 1.00 0.92 1SG 1329 ATOM 1329 CD1 LEU 163 6.273 15.609 20.549 1.000.92 1SG 1330 ATOM 1330 C LEU 163 6.953 11.414 21.518 1.00 0.92 1SG 1331ATOM 1331 O LEU 163 7.823 11.292 22.380 1.00 0.92 1SG 1332 ATOM 1332 NASN 164 6.027 10.453 21.252 1.00 1.14 1SG 1333 ATOM 1333 CA ASN 1645.944 9.255 22.050 1.00 1.14 1SG 1334 ATOM 1334 CB ASN 164 6.112 9.51223.546 1.00 1.14 1SG 1335 ATOM 1335 CG ASN 164 5.286 10.751 23.813 1.001.14 1SG 1336 ATOM 1336 OD1 ASN 164 4.099 10.853 23.511 1.00 1.14 1SG1337 ATOM 1337 ND2 ASN 164 6.024 11.793 24.275 1.00 1.14 1SG 1338 ATOM1338 C ASN 164 4.652 8.508 21.879 1.00 1.14 1SG 1339 ATOM 1339 O ASN 1643.755 8.875 21.123 1.00 1.14 1SG 1340 ATOM 1340 N CYS 165 4.623 7.35222.586 1.00 1.15 1SG 1341 ATOM 1341 CA CYS 165 3.603 6.353 22.718 1.001.15 1SG 1342 ATOM 1342 CB CYS 165 3.811 5.751 24.092 1.00 1.15 1SG 1343ATOM 1343 SG CYS 165 5.570 5.371 24.262 1.00 1.15 1SG 1344 ATOM 1344 CCYS 165 2.615 7.270 23.027 1.00 1.15 1SG 1345 ATOM 1345 O CYS 165 1.6317.480 22.349 1.00 1.15 1SG 1346 ATOM 1346 N LEU 166 3.089 7.815 24.1151.00 0.95 1SG 1347 ATOM 1347 CA LEU 166 2.900 8.886 24.960 1.00 0.95 1SG1348 ATOM 1348 CB LEU 166 1.501 8.990 25.585 1.00 0.95 1SG 1349 ATOM1349 CG LEU 166 0.595 9.988 24.843 1.00 0.95 1SG 1350 ATOM 1350 CD2 LEU166 −0.869 9.854 25.286 1.00 0.95 1SG 1351 ATOM 1351 CD1 LEU 166 0.7619.876 23.328 1.00 0.95 1SG 1352 ATOM 1352 C LEU 166 3.893 8.585 26.0131.00 0.95 1SG 1353 ATOM 1353 O LEU 166 3.671 8.864 27.186 1.00 0.95 1SG1354 ATOM 1354 N SER 167 5.025 7.959 25.631 1.00 0.51 1SG 1355 ATOM 1355CA SER 167 5.994 7.841 26.667 1.00 0.51 1SG 1356 ATOM 1356 CB SER 1676.636 6.459 26.889 1.00 0.51 1SG 1357 ATOM 1357 OG SER 167 7.561 6.50527.965 1.00 0.51 1SG 1358 ATOM 1358 C SER 167 7.045 8.790 26.244 1.000.51 1SG 1359 ATOM 1359 O SER 167 7.949 8.448 25.484 1.00 0.51 1SG 1360ATOM 1360 N ASP 168 6.909 10.036 26.721 1.00 0.36 1SG 1361 ATOM 1361 CAASP 168 7.824 11.075 26.374 1.00 0.36 1SG 1362 ATOM 1362 CB ASP 1687.562 12.384 27.145 1.00 0.36 1SG 1363 ATOM 1363 CG ASP 168 6.123 12.82826.940 1.00 0.36 1SG 1364 ATOM 1364 OD1 ASP 168 5.216 11.982 27.167 1.000.36 1SG 1365 ATOM 1365 OD2 ASP 168 5.906 14.006 26.549 1.00 0.36 1SG1366 ATOM 1366 C ASP 168 9.128 10.602 26.905 1.00 0.36 1SG 1367 ATOM1367 O ASP 168 10.194 10.792 26.322 1.00 0.36 1SG 1368 ATOM 1368 N LEU169 8.996 9.961 28.070 1.00 0.62 1SG 1369 ATOM 1369 CA LEU 169 9.9599.389 28.951 1.00 0.62 1SG 1370 ATOM 1370 CB LEU 169 9.239 9.010 30.2631.00 0.62 1SG 1371 ATOM 1371 CG LEU 169 10.044 8.352 31.396 1.00 0.621SG 1372 ATOM 1372 CD2 LEU 169 10.576 6.964 31.032 1.00 0.62 1SG 1373ATOM 1373 CD1 LEU 169 9.156 8.281 32.649 1.00 0.62 1SG 1374 ATOM 1374 CLEU 169 10.565 8.176 28.313 1.00 0.62 1SG 1375 ATOM 1375 O LEU 16911.669 7.783 28.671 1.00 0.62 1SG 1376 ATOM 1376 N LEU 170 9.892 7.59827.301 1.00 0.92 1SG 1377 ATOM 1377 CA LEU 170 10.191 6.318 26.720 1.000.92 1SG 1378 ATOM 1378 CB LEU 170 9.227 5.909 25.591 1.00 0.92 1SG 1379ATOM 1379 CG LEU 170 9.542 4.512 25.033 1.00 0.92 1SG 1380 ATOM 1380 CD2LEU 170 8.617 4.147 23.880 1.00 0.92 1SG 1381 ATOM 1381 CD1 LEU 1709.511 3.454 26.139 1.00 0.92 1SG 1382 ATOM 1382 C LEU 170 11.607 6.23326.225 1.00 0.92 1SG 1383 ATOM 1383 O LEU 170 12.066 5.168 25.813 1.000.92 1SG 1384 ATOM 1384 N LYS 171 12.310 7.372 26.173 1.00 0.90 1SG 1385ATOM 1385 CA LYS 171 13.685 7.441 25.767 1.00 0.90 1SG 1386 ATOM 1386 CBLYS 171 14.324 8.788 26.132 1.00 0.90 1SG 1387 ATOM 1387 CG LYS 17114.438 9.029 27.637 1.00 0.90 1SG 1388 ATOM 1388 CD LYS 171 15.19810.310 27.978 1.00 0.90 1SG 1389 ATOM 1389 CE LYS 171 16.583 10.38727.337 1.00 0.90 1SG 1390 ATOM 1390 NZ LYS 171 17.148 11.739 27.533 1.000.90 1SG 1391 ATOM 1391 C LYS 171 14.520 6.362 26.400 1.00 0.90 1SG 1392ATOM 1392 O LYS 171 14.079 5.606 27.264 1.00 0.90 1SG 1393 ATOM 1393 NSER 172 15.782 6.259 25.931 1.00 0.67 1SG 1394 ATOM 1394 CA SER 17216.696 5.257 26.400 1.00 0.67 1SG 1395 ATOM 1395 CB SER 172 16.918 4.14425.366 1.00 0.67 1SG 1396 ATOM 1396 OG SER 172 17.469 4.697 24.180 1.000.67 1SG 1397 ATOM 1397 C SER 172 18.038 5.890 26.605 1.00 0.67 1SG 1398ATOM 1398 O SER 172 18.460 6.747 25.831 1.00 0.67 1SG 1399 ATOM 1399 NSER 173 18.745 5.498 27.684 1.00 0.73 1SG 1400 ATOM 1400 CA SER 17320.077 5.997 27.872 1.00 0.73 1SG 1401 ATOM 1401 CB SER 173 20.686 5.63129.236 1.00 0.73 1SG 1402 ATOM 1402 OG SER 173 21.999 6.162 29.344 1.000.73 1SG 1403 ATOM 1403 C SER 173 20.928 5.329 26.848 1.00 0.73 1SG 1404ATOM 1404 O SER 173 21.692 5.969 26.129 1.00 0.73 1SG 1405 ATOM 1405 NILE 174 20.773 3.998 26.759 1.00 0.88 1SG 1406 ATOM 1406 CA ILE 17421.529 3.189 25.855 1.00 0.88 1SG 1407 ATOM 1407 CB ILE 174 22.323 2.11526.563 1.00 0.88 1SG 1408 ATOM 1408 CG2 ILE 174 23.429 2.831 27.356 1.000.88 1SG 1409 ATOM 1409 CG1 ILE 174 21.449 1.195 27.443 1.00 0.88 1SG1410 ATOM 1410 CD1 ILE 174 20.685 0.093 26.716 1.00 0.88 1SG 1411 ATOM1411 C ILE 174 20.582 2.621 24.851 1.00 0.88 1SG 1412 ATOM 1412 O ILE174 19.548 3.224 24.570 1.00 0.88 1SG 1413 ATOM 1413 N GLN 175 20.9221.458 24.267 1.00 0.80 1SG 1414 ATOM 1414 CA GLN 175 20.121 0.866 23.2371.00 0.80 1SG 1415 ATOM 1415 CB GLN 175 20.597 −0.547 22.857 1.00 0.801SG 1416 ATOM 1416 CG GLN 175 20.537 −1.545 24.015 1.00 0.80 1SG 1417ATOM 1417 CD GLN 175 21.036 −2.889 23.504 1.00 0.80 1SG 1418 ATOM 1418OE1 GLN 175 21.026 −3.150 22.302 1.00 0.80 1SG 1419 ATOM 1419 NE2 GLN175 21.483 −3.768 24.441 1.00 0.80 1SG 1420 ATOM 1420 C GLN 175 18.7040.766 23.709 1.00 0.80 1SG 1421 ATOM 1421 O GLN 175 17.777 1.094 22.9701.00 0.80 1SG 1422 ATOM 1422 N TRP 176 18.488 0.328 24.963 1.00 0.79 1SG1423 ATOM 1423 CA TRP 176 17.144 0.214 25.444 1.00 0.79 1SG 1424 ATOM1424 CB TRP 176 16.886 −1.087 26.225 1.00 0.79 1SG 1425 ATOM 1425 CG TRP176 16.925 −2.329 25.364 1.00 0.79 1SG 1426 ATOM 1426 CD2 TRP 176 15.760−2.985 24.838 1.00 0.79 1SG 1427 ATOM 1427 CD1 TRP 176 18.001 −3.05024.932 1.00 0.79 1SG 1428 ATOM 1428 NE1 TRP 176 17.579 −4.110 24.1651.00 0.79 1SG 1429 ATOM 1429 CE2 TRP 176 16.202 −4.083 24.100 1.00 0.791SG 1430 ATOM 1430 CE3 TRP 176 14.431 −2.696 24.961 1.00 0.79 1SG 1431ATOM 1431 CZ2 TRP 176 15.317 −4.912 23.471 1.00 0.79 1SG 1432 ATOM 1432CZ3 TRP 176 13.542 −3.535 24.325 1.00 0.79 1SG 1433 ATOM 1433 CH2 TRP176 13.977 −4.621 23.594 1.00 0.79 1SG 1434 ATOM 1434 C TRP 176 16.8731.367 26.358 1.00 0.79 1SG 1435 ATOM 1435 O TRP 176 17.787 1.941 26.9481.00 0.79 1SG 1436 ATOM 1436 N LYS 177 15.583 1.744 26.468 1.00 0.95 1SG1437 ATOM 1437 CA LYS 177 15.153 2.820 27.309 1.00 0.95 1SG 1438 ATOM1438 CB LYS 177 13.625 2.901 27.429 1.00 0.95 1SG 1439 ATOM 1439 CG LYS177 12.876 2.570 26.137 1.00 0.95 1SG 1440 ATOM 1440 CD LYS 177 12.9101.075 25.804 1.00 0.95 1SG 1441 ATOM 1441 CE LYS 177 11.915 0.653 24.7221.00 0.95 1SG 1442 ATOM 1442 NZ LYS 177 11.967 −0.814 24.532 1.00 0.951SG 1443 ATOM 1443 C LYS 177 15.635 2.510 28.689 1.00 0.95 1SG 1444 ATOM1444 O LYS 177 15.163 1.559 29.309 1.00 0.95 1SG 1445 ATOM 1445 N TYR178 16.606 3.285 29.208 1.00 0.83 1SG 1446 ATOM 1446 CA TYR 178 17.0473.013 30.546 1.00 0.83 1SG 1447 ATOM 1447 CB TYR 178 18.340 3.751 30.9541.00 0.83 1SG 1448 ATOM 1448 CG TYR 178 18.095 5.173 31.334 1.00 0.831SG 1449 ATOM 1449 CD1 TYR 178 18.037 6.171 30.389 1.00 0.83 1SG 1450ATOM 1450 CD2 TYR 178 17.922 5.507 32.658 1.00 0.83 1SG 1451 ATOM 1451CE1 TYR 178 17.825 7.478 30.761 1..00 0.83 1SG 1452 ATOM 1452 CE2 TYR178 17.711 6.811 33.037 1.00 0.83 1SG 1453 ATOM 1453 CZ TYR 178 17.6687.801 32.086 1.00 0.83 1SG 1454 ATOM 1454 OH TYR 178 17.452 9.142 32.4681.00 0.83 1SG 1455 ATOM 1455 C TYR 178 15.936 3.415 31.459 1.00 0.83 1SG1456 ATOM 1456 O TYR 178 15.693 2.789 32.489 1.00 0.83 1SG 1457 ATOM1457 N VAL 179 15.232 4.495 31.079 1.00 0.55 1SG 1458 ATOM 1458 CA VAL179 14.127 5.034 31.816 1.00 0.55 1SG 1459 ATOM 1459 CB VAL 179 13.7256.402 31.375 1.00 0.55 1SG 1460 ATOM 1460 CG1 VAL 179 14.761 7.42431.862 1.00 0.55 1SG 1461 ATOM 1461 CG2 VAL 179 13.661 6.357 29.854 1.000.55 1SG 1462 ATOM 1462 C VAL 179 12.940 4.125 31.746 1.00 0.55 1SG 1463ATOM 1463 O VAL 179 12.015 4.262 32.543 1.00 0.55 1SG 1464 ATOM 1464 NILE 180 12.879 3.214 30.759 1.00 0.36 1SG 1465 ATOM 1465 CA ILE 18011.735 2.346 30.712 1.00 0.36 1SG 1466 ATOM 1466 CB ILE 180 11.151 2.19129.338 1.00 0.36 1SG 1467 ATOM 1467 CG2 ILE 180 10.143 1.029 29.347 1.000.36 1SG 1468 ATOM 1468 CG1 ILE 180 10.544 3.528 28.894 1.00 0.36 1SG1469 ATOM 1469 CD1 ILE 180 11.581 4.626 28.692 1.00 0.36 1SG 1470 ATOM1470 C ILE 180 12.140 0.996 31.204 1.00 0.36 1SG 1471 ATOM 1471 O ILE180 13.280 0.568 31.029 1.00 0.36 1SG 1472 ATOM 1472 N ASN 181 11.1920.302 31.865 1.00 0.37 1SG 1473 ATOM 1473 CA ASN 181 11.429 −0.99832.413 1.00 0.37 1SG 1474 ATOM 1474 CB ASN 181 10.672 −1.260 33.729 1.000.37 1SG 1475 ATOM 1475 CG ASN 181 11.194 −2.556 34.338 1.00 0.37 1SG1476 ATOM 1476 OD1 ASN 181 11.853 −3.352 33.672 1.00 0.37 1SG 1477 ATOM1477 ND2 ASN 181 10.887 −2.781 35.644 1.00 0.37 1SG 1478 ATOM 1478 C ASN181 10.963 −2.003 31.412 1.00 0.37 1SG 1479 ATOM 1479 O ASN 181 9.804−2.010 30.999 1.00 0.37 1SG 1480 ATOM 1480 N LEU 182 11.890 −2.88631.001 1.00 0.50 1SG 1481 ATOM 1481 CA LEU 182 11.646 −3.916 30.035 1.000.50 1SG 1482 ATOM 1482 CB LEU 182 12.931 −4.707 29.709 1.00 0.50 1SG1483 ATOM 1483 CG LEU 182 12.793 −5.841 28.668 1.00 0.50 1SG 1484 ATOM1484 CD2 LEU 182 12.227 −5.306 27.344 1.00 0.50 1SG 1485 ATOM 1485 CD1LEU 182 12.009 −7.051 29.208 1.00 0.50 1SG 1486 ATOM 1486 C LEU 18210.644 −4.860 30.615 1.00 0.50 1SG 1487 ATOM 1487 O LEU 182 9.826 −5.43129.895 1.00 0.50 1SG 1488 ATOM 1488 N CYS 183 10.694 −5.038 31.946 1.000.40 1SG 1489 ATOM 1489 CA CYS 183 9.862 −5.980 32.631 1.00 0.40 1SG1490 ATOM 1490 CB CYS 183 10.109 −5.994 34.150 1.00 0.40 1SG 1491 ATOM1491 SG CYS 183 11.781 −6.557 34.585 1.00 0.40 1SG 1492 ATOM 1492 C CYS183 8.418 −5.651 32.425 1.00 0.40 1SG 1493 ATOM 1493 O CYS 183 7.605−6.558 32.255 1.00 0.40 1SG 1494 ATOM 1494 N GLY 184 8.049 −4.354 32.4311.00 0.35 1SG 1495 ATOM 1495 CA GLY 184 6.652 −4.030 32.329 1.00 0.351SG 1496 ATOM 1496 C GLY 184 6.319 −3.544 30.953 1.00 0.35 1SG 1497 ATOM1497 O GLY 184 6.058 −2.362 30.738 1.00 0.35 1SG 1498 ATOM 1498 N GLN185 6.289 −4.471 29.985 1.00 0.51 1SG 1499 ATOM 1499 CA GLN 185 5.963−4.188 28.618 1.00 0.51 1SG 1500 ATOM 1500 CB GLN 185 6.015 −5.47027.767 1.00 0.51 1SG 1501 ATOM 1501 CG GLN 185 7.331 −6.252 27.848 1.000.51 1SG 1502 ATOM 1502 CD GLN 185 7.199 −7.365 28.881 1.00 0.51 1SG1503 ATOM 1503 OE1 GLN 185 7.923 −8.358 28.811 1.00 0.51 1SG 1504 ATOM1504 NE2 GLN 185 6.259 −7.211 29.851 1.00 0.51 1SG 1505 ATOM 1505 C GLN185 4.530 −3.755 28.578 1.00 0.51 1SG 1506 ATOM 1506 O GLN 185 4.143−2.870 27.814 1.00 0.51 1SG 1507 ATOM 1507 N ASP 186 3.706 −4.439 29.3901.00 0.60 1SG 1508 ATOM 1508 CA ASP 186 2.281 −4.280 29.456 1.00 0.601SG 1509 ATOM 1509 CB ASP 186 1.589 −5.455 30.171 1.00 0.60 1SG 1510ATOM 1510 CG ASP 186 2.080 −5.530 31.609 1.00 0.60 1SG 1511 ATOM 1511OD1 ASP 186 3.166 −4.960 31.903 1.00 0.60 1SG 1512 ATOM 1512 OD2 ASP 1861.374 −6.169 32.434 1.00 0.60 1SG 1513 ATOM 1513 C ASP 186 1.826 −3.01430.128 1.00 0.60 1SG 1514 ATOM 1514 O ASP 186 0.811 −2.453 29.718 1.000.60 1SG 1515 ATOM 1515 N PHE 187 2.539 −2.524 31.164 1.00 0.51 1SG 1516ATOM 1516 CA PHE 187 2.016 −1.444 31.966 1.00 0.51 1SG 1517 ATOM 1517 CBPHE 187 2.923 −1.000 33.125 1.00 0.51 1SG 1518 ATOM 1518 CG PHE 1872.838 −2.044 34.183 1.00 0.51 1SG 1519 ATOM 1519 CD1 PHE 187 1.746−2.088 35.021 1.00 0.51 1SG 1520 ATOM 1520 CD2 PHE 187 3.845 −2.96734.351 1.00 0.51 1SG 1521 ATOM 1521 CE1 PHE 187 1.651 −3.043 36.005 1.000.51 1SG 1522 ATOM 1522 CE2 PHE 187 3.754 −3.925 35.335 1.00 0.51 1SG1523 ATOM 1523 CZ PHE 187 2.657 −3.966 36.162 1.00 0.51 1SG 1524 ATOM1524 C PHE 187 1.618 −0.229 31.182 1.00 0.51 1SG 1525 ATOM 1525 O PHE187 2.370 0.341 30.393 1.00 0.51 1SG 1526 ATOM 1526 N PRO 188 0.3700.117 31.416 1.00 0.41 1SG 1527 ATOM 1527 CA PRO 188 −0.247 1.287 30.8321.00 0.41 1SG 1528 ATOM 1528 CD PRO 188 −0.605 −0.941 31.634 1.00 0.411SG 1529 ATOM 1529 CB PRO 188 −1.671 0.873 30.465 1.00 0.41 1SG 1530ATOM 1530 CG PRO 188 −1.977 −0.289 31.420 1.00 0.41 1SG 1531 ATOM 1531 CPRO 188 −0.261 2.440 31.799 1.00 0.41 1SG 1532 ATOM 1532 O PRO 188 0.0532.242 32.971 1.00 0.41 1SG 1533 ATOM 1533 N LEU 189 −0.673 3.644 31.3401.00 0.54 1SG 1534 ATOM 1534 CA LEU 189 −0.695 4.815 32.180 1.00 0.541SG 1535 ATOM 1535 CB LEU 189 0.429 5.803 31.864 1.00 0.54 1SG 1536 ATOM1536 CG LEU 189 1.873 5.305 31.913 1.00 0.54 1SG 1537 ATOM 1537 CD2 LEU189 2.768 6.464 31.455 1.00 0.54 1SG 1538 ATOM 1538 CD1 LEU 189 2.1024.063 31.034 1.00 0.54 1SG 1539 ATOM 1539 C LEU 189 −1.854 5.662 31.7471.00 0.54 1SG 1540 ATOM 1540 O LEU 189 −2.424 5.462 30.676 1.00 0.54 1SG1541 ATOM 1541 N LYS 190 −2.206 6.658 32.590 1.00 0.65 1SG 1542 ATOM1542 CA LYS 190 −3.135 7.683 32.204 1.00 0.65 1SG 1543 ATOM 1543 CB LYS190 −4.244 8.007 33.224 1.00 0.65 1SG 1544 ATOM 1544 CG LYS 190 −3.7198.638 34.517 1.00 0.65 1SG 1545 ATOM 1545 CD LYS 190 −4.772 9.431 35.3001.00 0.65 1SG 1546 ATOM 1546 CE LYS 190 −5.979 8.609 35.755 1.00 0.651SG 1547 ATOM 1547 NZ LYS 190 −6.928 9.476 36.491 1.00 0.65 1SG 1548ATOM 1548 C LYS 190 −2.277 8.903 32.146 1.00 0.65 1SG 1549 ATOM 1549 OLYS 190 −1.268 8.958 32.843 1.00 0.65 1SG 1550 ATOM 1550 N SER 191−2.590 9.894 31.288 1.00 0.47 1SG 1551 ATOM 1551 CA SER 191 −1.76111.072 31.284 1.00 0.47 1SG 1552 ATOM 1552 CB SER 191 −0.682 11.06930.192 1.00 0.47 1SG 1553 ATOM 1553 OG SER 191 0.083 12.263 30.258 1.000.47 1SG 1554 ATOM 1554 C SER 191 −2.623 12.275 31.055 1.00 0.47 1SG1555 ATOM 1555 O SER 191 −3.482 12.281 30.175 1.00 0.47 1SG 1556 ATOM1556 N ASN 192 −2.402 13.328 31.868 1.00 0.28 1SG 1557 ATOM 1557 CA ASN192 −3.095 14.582 31.771 1.00 0.28 1SG 1558 ATOM 1558 CB ASN 192 −2.87315.509 32.980 1.00 0.28 1SG 1559 ATOM 1559 CG ASN 192 −3.558 14.87234.173 1.00 0.28 1SG 1560 ATOM 1560 OD1 ASN 192 −2.985 13.977 34.7891.00 0.28 1SG 1561 ATOM 1561 ND2 ASN 192 −4.792 15.334 34.511 1.00 0.281SG 1562 ATOM 1562 C ASN 192 −2.608 15.276 30.553 1.00 0.28 1SG 1563ATOM 1563 O ASN 192 −3.303 16.128 30.001 1.00 0.28 1SG 1564 ATOM 1564 NPHE 193 −1.356 14.977 30.152 1.00 0.34 1SG 1565 ATOM 1565 CA PHE 193−0.838 15.559 28.955 1.00 0.34 1SG 1566 ATOM 1566 CB PHE 193 0.65715.257 28.754 1.00 0.34 1SG 1567 ATOM 1567 CG PHE 193 1.232 16.27827.836 1.00 0.34 1SG 1568 ATOM 1568 CD1 PHE 193 1.624 17.496 28.340 1.000.34 1SG 1569 ATOM 1569 CD2 PHE 193 1.396 16.031 26.495 1.00 0.34 1SG1570 ATOM 1570 CE1 PHE 193 2.162 18.463 27.527 1.00 0.34 1SG 1571 ATOM1571 CE2 PHE 193 1.935 16.992 25.673 1.00 0.34 1SG 1572 ATOM 1572 CZ PHE193 2.317 18.209 26.187 1.00 0.34 1SG 1573 ATOM 1573 C PHE 193 −1.62614.826 27.932 1.00 0.34 1SG 1574 ATOM 1574 O PHE 193 −1.232 13.75627.471 1.00 0.34 1SG 1575 ATOM 1575 N GLU 194 −2.768 15.426 27.559 1.000.57 1SG 1576 ATOM 1576 CA GLU 194 −3.794 14.805 26.788 1.00 0.57 1SG1577 ATOM 1577 CB GLU 194 −4.884 15.812 26.375 1.00 0.57 1SG 1578 ATOM1578 CG GLU 194 −6.009 15.179 25.556 1.00 0.57 1SG 1579 ATOM 1579 CD GLU194 −7.032 16.248 25.187 1.00 0.57 1SG 1580 ATOM 1580 OE1 GLU 194 −6.61717.335 24.706 1.00 0.57 1SG 1581 ATOM 1581 OE2 GLU 194 −8.251 15.98025.373 1.00 0.57 1SG 1582 ATOM 1582 C GLU 194 −3.211 14.249 25.548 1.000.57 1SG 1583 ATOM 1583 O GLU 194 −3.430 13.085 25.213 1.00 0.57 1SG1584 ATOM 1584 N LEU 195 −2.429 15.062 24.833 1.00 0.64 1SG 1585 ATOM1585 CA LEU 195 −1.973 14.518 23.602 1.00 0.64 1SG 1586 ATOM 1586 CB LEU195 −2.324 15.379 22.378 1.00 0.64 1SG 1587 ATOM 1587 CG LEU 195 −3.83515.584 22.176 1.00 0.64 1SG 1588 ATOM 1588 CD2 LEU 195 −4.136 16.24220.824 1.00 0.64 1SG 1589 ATOM 1589 CD1 LEU 195 −4.443 16.368 23.3481.00 0.64 1SG 1590 ATOM 1590 C LEU 195 −0.501 14.482 23.658 1.00 0.641SG 1591 ATOM 1591 O LEU 195 0.171 15.415 23.223 1.00 0.64 1SG 1592 ATOM1592 N VAL 196 0.067 13.410 24.215 1.00 0.58 1SG 1593 ATOM 1593 CA VAL196 1.482 13.473 24.173 1.00 0.58 1SG 1594 ATOM 1594 CB VAL 196 2.15812.479 25.057 1.00 0.58 1SG 1595 ATOM 1595 CG1 VAL 196 3.603 12.96225.179 1.00 0.58 1SG 1596 ATOM 1596 CG2 VAL 196 1.427 12.403 26.409 1.000.58 1SG 1597 ATOM 1597 C VAL 196 1.810 13.262 22.735 1.00 0.58 1SG 1598ATOM 1598 O VAL 196 2.743 13.836 22.177 1.00 0.58 1SG 1599 ATOM 1599 NSER 197 1.001 12.405 22.096 1.00 0.70 1SG 1600 ATOM 1600 CA SER 1971.119 12.119 20.702 1.00 0.70 1SG 1601 ATOM 1601 CB SER 197 2.137 10.99720.471 1.00 0.70 1SG 1602 ATOM 1602 OG SER 197 3.417 11.415 20.913 1.000.70 1SG 1603 ATOM 1603 C SER 197 −0.254 11.684 20.335 1.00 0.70 1SG1604 ATOM 1604 O SER 197 −0.611 10.512 20.414 1.00 0.70 1SG 1605 ATOM1605 N GLU 198 −1.049 12.676 19.920 1.00 0.80 1SG 1606 ATOM 1606 CA GLU198 −2.454 12.572 19.714 1.00 0.80 1SG 1607 ATOM 1607 CB GLU 198 −3.03413.946 19.355 1.00 0.80 1SG 1608 ATOM 1608 CG GLU 198 −2.301 14.60518.187 1.00 0.80 1SG 1609 ATOM 1609 CD GLU 198 −2.980 15.934 17.902 1.000.80 1SG 1610 ATOM 1610 OE1 GLU 198 −4.222 16.022 18.089 1.00 0.80 1SG1611 ATOM 1611 OE2 GLU 198 −2.261 16.876 17.477 1.00 0.80 1SG 1612 ATOM1612 C GLU 198 −2.891 11.631 18.637 1.00 0.80 1SG 1613 ATOM 1613 O GLU198 −3.615 10.674 18.910 1.00 0.80 1SG 1614 ATOM 1614 N LEU 199 −2.46011.875 17.384 1.00 0.97 1SG 1615 ATOM 1615 CA LEU 199 −3.132 11.22416.288 1.00 0.97 1SG 1616 ATOM 1616 CB LEU 199 −3.150 12.122 15.038 1.000.97 1SG 1617 ATOM 1617 CG LEU 199 −3.916 13.410 15.345 1.00 0.97 1SG1618 ATOM 1618 CD2 LEU 199 −5.232 13.014 16.027 1.00 0.97 1SG 1619 ATOM1619 CD1 LEU 199 −4.047 14.372 14.144 1.00 0.97 1SG 1620 ATOM 1620 C LEU199 −2.785 9.791 15.944 1.00 0.97 1SG 1621 ATOM 1621 O LEU 199 −3.6988.971 15.909 1.00 0.97 1SG 1622 ATOM 1622 N LYS 200 −1.513 9.443 15.5771.00 1.34 1SG 1623 ATOM 1623 CA LYS 200 −1.236 8.068 15.193 1.00 1.341SG 1624 ATOM 1624 CB LYS 200 −2.218 7.404 14.223 1.00 1.34 1SG 1625ATOM 1625 CG LYS 200 −1.656 6.962 12.871 1.00 1.34 1SG 1626 ATOM 1626 CDLYS 200 −1.021 5.572 12.852 1.00 1.34 1SG 1627 ATOM 1627 CE LYS 200−0.673 5.075 11.448 1.00 1.34 1SG 1628 ATOM 1628 NZ LYS 200 −0.449 3.61411.497 1.00 1.34 1SG 1629 ATOM 1629 C LYS 200 0.140 7.918 14.636 1.001.34 1SG 1630 ATOM 1630 O LYS 200 0.680 6.818 14.577 1.00 1.34 1SG 1631ATOM 1631 N LYS 201 0.779 9.022 14.266 1.00 1.35 1SG 1632 ATOM 1632 CALYS 201 2.182 8.929 14.034 1.00 1.35 1SG 1633 ATOM 1633 CB LYS 201 2.6819.414 12.664 1.00 1.35 1SG 1634 ATOM 1634 CG LYS 201 3.306 8.229 11.9141.00 1.35 1SG 1635 ATOM 1635 CD LYS 201 2.354 7.048 11.724 1.00 1.35 1SG1636 ATOM 1636 CE LYS 201 3.049 5.817 11.144 1.00 1.35 1SG 1637 ATOM1637 NZ LYS 201 2.241 4.614 11.455 1.00 1.35 1SG 1638 ATOM 1638 C LYS201 2.669 9.735 15.168 1.00 1.35 1SG 1639 ATOM 1639 O LYS 201 3.62710.505 15.124 1.00 1.35 1SG 1640 ATOM 1640 N LEU 202 1.819 9.593 16.1971.00 0.89 1SG 1641 ATOM 1641 CA LEU 202 1.872 10.023 17.544 1.00 0.891SG 1642 ATOM 1642 CB LEU 202 1.104 11.336 17.747 1.00 0.89 1SG 1643ATOM 1643 CG LEU 202 1.804 12.529 17.071 1.00 0.89 1SG 1644 ATOM 1644CD2 LEU 202 1.333 13.867 17.653 1.00 0.89 1SG 1645 ATOM 1645 CD1 LEU 2021.675 12.475 15.544 1.00 0.89 1SG 1646 ATOM 1646 C LEU 202 1.123 8.89518.182 1.00 0.89 1SG 1647 ATOM 1647 O LEU 202 0.953 8.800 19.392 1.000.89 1SG 1648 ATOM 1648 N ASN 203 0.799 7.917 17.315 1.00 0.45 1SG 1649ATOM 1649 CA ASN 203 −0.085 6.810 17.533 1.00 0.45 1SG 1650 ATOM 1650 CBASN 203 0.502 5.568 18.204 1.00 0.45 1SG 1651 ATOM 1651 CG ASN 203 1.1634.726 17.132 1.00 0.45 1SG 1652 ATOM 1652 OD1 ASN 203 0.739 4.714 15.9781.00 0.45 1SG 1653 ATOM 1653 ND2 ASN 203 2.219 3.973 17.525 1.00 0.451SG 1654 ATOM 1654 C ASN 203 −1.257 7.266 18.312 1.00 0.45 1SG 1655 ATOM1655 O ASN 203 −1.169 7.446 19.515 1.00 0.45 1SG 1656 ATOM 1656 N GLY204 −2.399 7.520 17.658 1.00 0.22 1SG 1657 ATOM 1657 CA GLY 204 −3.4927.977 18.447 1.00 0.22 1SG 1658 ATOM 1658 C GLY 204 −4.754 7.366 17.9421.00 0.22 1SG 1659 ATOM 1659 O GLY 204 −4.850 6.901 16.803 1.00 0.22 1SG1660 ATOM 1660 N ALA 205 −5.756 7.352 18.841 1.00 0.24 1SG 1661 ATOM1661 CA ALA 205 −7.075 6.875 18.570 1.00 0.24 1SG 1662 ATOM 1662 CB ALA205 −7.450 5.617 19.367 1.00 0.24 1SG 1663 ATOM 1663 C ALA 205 −7.9787.960 19.040 1.00 0.24 1SG 1664 ATOM 1664 O ALA 205 −7.880 8.413 20.1791.00 0.24 1SG 1665 ATOM 1665 N ASN 206 −8.892 8.398 18.161 1.00 0.46 1SG1666 ATOM 1666 CA ASN 206 −9.748 9.494 18.487 1.00 0.46 1SG 1667 ATOM1667 CB ASN 206 −9.531 10.672 17.514 1.00 0.46 1SG 1668 ATOM 1668 CG ASN206 −9.937 11.993 18.157 1.00 0.46 1SG 1669 ATOM 1669 OD1 ASN 206 −9.62013.061 17.637 1.00 0.46 1SG 1670 ATOM 1670 ND2 ASN 206 −10.636 11.93419.318 1.00 0.46 1SG 1671 ATOM 1671 C ASN 206 −11.145 8.982 18.339 1.000.46 1SG 1672 ATOM 1672 O ASN 206 −11.387 8.011 17.623 1.00 0.46 1SG1673 ATOM 1673 N MET 207 −12.097 9.633 19.028 1.00 0.60 1SG 1674 ATOM1674 CA MET 207 −13.462 9.209 19.044 1.00 0.60 1SG 1675 ATOM 1675 CB MET207 −14.121 9.435 20.411 1.00 0.60 1SG 1676 ATOM 1676 CG MET 207 −15.5889.018 20.470 1.00 0.60 1SG 1677 ATOM 1677 SD MET 207 −16.370 9.33422.079 1.00 0.60 1SG 1678 ATOM 1678 CE MET 207 −16.155 11.136 22.0071.00 0.60 1SG 1679 ATOM 1679 C MET 207 −14.234 10.019 18.062 1.00 0.601SG 1680 ATOM 1680 O MET 207 −13.927 11.180 17.803 1.00 0.60 1SG 1681ATOM 1681 N LEU 208 −15.283 9.393 17.503 1.00 0.62 1SG 1682 ATOM 1682 CALEU 208 −16.142 9.978 16.519 1.00 0.62 1SG 1683 ATOM 1683 CB LEU 208−17.313 9.007 16.215 1.00 0.62 1SG 1684 ATOM 1684 CG LEU 208 −18.3949.399 15.174 1.00 0.62 1SG 1685 ATOM 1685 CD2 LEU 208 −19.088 10.73715.466 1.00 0.62 1SG 1686 ATOM 1686 CD1 LEU 208 −19.428 8.264 15.0591.00 0.62 1SG 1687 ATOM 1687 C LEU 208 −16.716 11.207 17.127 1.00 0.621SG 1688 ATOM 1688 O LEU 208 −16.646 12.297 16.559 1.00 0.62 1SG 1689ATOM 1689 N GLU 209 −17.284 11.054 18.331 1.00 0.69 1SG 1690 ATOM 1690CA GLU 209 −17.981 12.157 18.902 1.00 0.69 1SG 1691 ATOM 1691 CB GLU 209−18.622 11.799 20.252 1.00 0.69 1SG 1692 ATOM 1692 CG GLU 209 −19.74712.748 20.652 1.00 0.69 1SG 1693 ATOM 1693 CD GLU 209 −20.926 12.41819.747 1.00 0.69 1SG 1694 ATOM 1694 OE1 GLU 209 −20.748 11.562 18.8401.00 0.69 1SG 1695 ATOM 1695 OE2 GLU 209 −22.019 13.012 19.947 1.00 0.691SG 1696 ATOM 1696 C GLU 209 −17.042 13.286 19.134 1.00 0.69 1SG 1697ATOM 1697 O GLU 209 −17.249 14.374 18.605 1.00 0.69 1SG 1698 ATOM 1698 NTHR 210 −15.952 13.036 19.882 1.00 0.73 1SG 1699 ATOM 1699 CA THR 210−15.086 14.104 20.294 1.00 0.73 1SG 1700 ATOM 1700 CB TER 210 −14.09513.701 21.349 1.00 0.73 1SG 1701 ATOM 1701 OG1 THR 210 −13.422 14.85021.843 1.00 0.73 1SG 1702 ATOM 1702 CG2 THR 210 −13.083 12.711 20.7541.00 0.73 1SG 1703 ATOM 1703 C THR 210 −14.309 14.725 19.180 1.00 0.731SG 1704 ATOM 1704 O THR 210 −14.243 15.951 19.095 1.00 0.73 1SG 1705ATOM 1705 N VAL 211 −13.719 13.910 18.284 1.00 0.59 1SG 1706 ATOM 1706CA VAL 211 −12.785 14.491 17.366 1.00 0.59 1SG 1707 ATOM 1707 CB VAL 211−12.071 13.492 16.490 1.00 0.59 1SG 1708 ATOM 1708 CG1 VAL 211 −13.04712.642 15.660 1.00 0.59 1SG 1709 ATOM 1709 CG2 VAL 211 −11.082 14.29115.635 1.00 0.59 1SG 1710 ATOM 1710 C VAL 211 −13.389 15.566 16.526 1.000.59 1SG 1711 ATOM 1711 O VAL 211 −13.170 16.747 16.780 1.00 0.59 1SG1712 ATOM 1712 N LYS 212 −14.184 15.207 15.508 1.00 0.48 1SG 1713 ATOM1713 CA LYS 212 −14.648 16.231 14.631 1.00 0.48 1SG 1714 ATOM 1714 CBLYS 212 −15.249 15.741 13.299 1.00 0.48 1SG 1715 ATOM 1715 CG LYS 212−15.694 16.948 12.466 1.00 0.48 1SG 1716 ATOM 1716 CD LYS 212 −16.04116.677 11.004 1.00 0.48 1SG 1717 ATOM 1717 CE LYS 212 −16.493 17.93110.250 1.00 0.48 1SG 1718 ATOM 1718 NZ LYS 212 −16.599 17.624 8.808 1.000.48 1SG 1719 ATOM 1719 C LYS 212 −15.684 17.095 15.268 1.00 0.48 1SG1720 ATOM 1720 O LYS 212 −15.641 18.315 15.142 1.00 0.48 1SG 1721 ATOM1721 N PRO 213 −16.638 16.531 15.943 1.00 0.55 1SG 1722 ATOM 1722 CA PRO213 −17.685 17.382 16.421 1.00 0.55 1SG 1723 ATOM 1723 CD PRO 213−17.131 15.199 15.630 1.00 0.55 1SG 1724 ATOM 1724 CB PRO 213 −18.80416.459 16.896 1.00 0.55 1SG 1725 ATOM 1725 CG PRO 213 −18.635 15.23415.979 1.00 0.55 1SG 1726 ATOM 1726 C PRO 213 −17.276 18.475 17.350 1.000.55 1SG 1727 ATOM 1727 O PRO 213 −17.592 19.620 17.032 1.00 0.55 1SG1728 ATOM 1728 N PRO 214 −16.601 18.230 18.441 1.00 0.50 1SG 1729 ATOM1729 CA PRO 214 −16.248 19.368 19.234 1.00 0.50 1SG 1730 ATOM 1730 CDPRO 214 −16.908 17.082 19.279 1.00 0.50 1SG 1731 ATOM 1731 CB PRO 214−15.962 18.841 20.638 1.00 0.50 1SG 1732 ATOM 1732 CG PRO 214 −16.83317.576 20.730 1.00 0.50 1SG 1733 ATOM 1733 C PRO 214 −15.125 20.16218.661 1.00 0.50 1SG 1734 ATOM 1734 O PRO 214 −15.118 21.378 18.837 1.000.50 1SG 1735 ATOM 1735 N ASN 215 −14.165 19.489 17.999 1.00 0.32 1SG1736 ATOM 1736 CA ASN 215 −12.983 20.126 17.490 1.00 0.32 1SG 1737 ATOM1737 CB ASN 215 −11.863 19.126 17.160 1.00 0.32 1SG 1738 ATOM 1738 CGASN 215 −11.365 18.513 18.462 1.00 0.32 1SG 1739 ATOM 1739 OD1 ASN 215−11.203 17.298 18.568 1.00 0.32 1SG 1740 ATOM 1740 ND2 ASN 215 −11.11219.378 19.480 1.00 0.32 1SG 1741 ATOM 1741 C ASN 215 −13.237 20.93116.251 1.00 0.32 1SG 1742 ATOM 1742 O ASN 215 −12.657 22.001 16.077 1.000.32 1SG 1743 ATOM 1743 N SER 216 −14.135 20.452 15.372 1.00 0.37 1SG1744 ATOM 1744 CA SER 216 −14.280 21.006 14.053 1.00 0.37 1SG 1745 ATOM1745 CB SER 216 −15.468 20.398 13.284 1.00 0.37 1SG 1746 ATOM 1746 OGSER 216 −16.688 20.749 13.919 1.00 0.37 1SG 1747 ATOM 1747 C SER 216−14.475 22.489 14.079 1.00 0.37 1SG 1748 ATOM 1748 O SER 216 −13.71323.216 13.447 1.00 0.37 1SG 1749 ATOM 1749 N LYS 217 −15.473 23.00014.820 1.00 0.52 1SG 1750 ATOM 1750 CA LYS 217 −15.689 24.417 14.7451.00 0.52 1SG 1751 ATOM 1751 CB LYS 217 −16.947 24.924 15.480 1.00 0.521SG 1752 ATOM 1752 CG LYS 217 −17.091 24.528 16.954 1.00 0.52 1SG 1753ATOM 1753 CD LYS 217 −17.441 23.056 17.181 1.00 0.52 1SG 1754 ATOM 1754CE LYS 217 −17.936 22.769 18.601 1.00 0.52 1SG 1755 ATOM 1755 NZ LYS 217−18.688 21.495 18.630 1.00 0.52 1SG 1756 ATOM 1756 C LYS 217 −14.49825.143 15.299 1.00 0.52 1SG 1757 ATOM 1757 O LYS 217 −14.104 26.18514.779 1.00 0.52 1SG 1758 ATOM 1758 N LEU 218 −13.903 24.592 16.366 1.000.42 1SG 1759 ATOM 1759 CA LEU 218 −12.816 25.186 17.082 1.00 0.42 1SG1760 ATOM 1760 CB LEU 218 −12.474 24.425 18.377 1.00 0.42 1SG 1761 ATOM1761 CG LEU 218 −13.603 24.425 19.426 1.00 0.42 1SG 1762 ATOM 1762 CD2LEU 218 −14.081 25.852 19.739 1.00 0.42 1SG 1763 ATOM 1763 CD1 LEU 218−13.188 23.646 20.687 1.00 0.42 1SG 1764 ATOM 1764 C LEU 218 −11.54025.242 16.285 1.00 0.42 1SG 1765 ATOM 1765 O LEU 218 −10.763 26.17916.472 1.00 0.42 1SG 1766 ATOM 1766 N GLU 219 −11.303 24.251 15.391 1.000.53 1SG 1767 ATOM 1767 CA GLU 219 −10.058 24.030 14.687 1.00 0.53 1SG1768 ATOM 1768 CB GLU 219 −10.188 23.204 13.399 1.00 0.53 1SG 1769 ATOM1769 CG GLU 219 −8.833 23.017 12.721 1.00 0.53 1SG 1770 ATOM 1770 CD GLU219 −7.917 22.343 13.737 1.00 0.53 1SG 1771 ATOM 1771 OE1 GLU 219 −8.43521.545 14.563 1.00 0.53 1SG 1772 ATOM 1772 OE2 GLU 219 −6.689 22.62413.706 1.00 0.53 1SG 1773 ATOM 1773 C GLU 219 −9.313 25.289 14.354 1.000.53 1SG 1774 ATOM 1774 O GLU 219 −9.837 26.207 13.726 1.00 0.53 1SG1775 ATOM 1775 N ARG 220 −8.035 25.333 14.791 1.00 0.85 1SG 1776 ATOM1776 CA ARG 220 −7.182 26.474 14.624 1.00 0.85 1SG 1777 ATOM 1777 CB ARG220 −6.149 26.649 15.753 1.00 0.85 1SG 1778 ATOM 1778 CG ARG 220 −6.73727.204 17.053 1.00 0.85 1SG 1779 ATOM 1779 CD ARG 220 −7.788 26.30317.705 1.00 0.85 1SG 1780 ATOM 1780 NE ARG 220 −8.219 26.965 18.969 1.000.85 1SG 1781 ATOM 1781 CZ ARG 220 −9.182 27.932 18.947 1.00 0.85 1SG1782 ATOM 1782 NH1 ARG 220 −9.749 28.309 17.763 1.00 0.85 1SG 1783 ATOM1783 NH2 ARG 220 −9.571 28.532 20.110 1.00 0.85 1SG 1784 ATOM 1784 C ARG220 −6.427 26.387 13.336 1.00 0.85 1SG 1785 ATOM 1785 O ARG 220 −6.43525.371 12.643 1.00 0.85 1SG 1786 ATOM 1786 N PHE 221 −5.783 27.51712.984 1.00 0.96 1SG 1787 ATOM 1787 CA PHE 221 −4.997 27.674 11.799 1.000.96 1SG 1788 ATOM 1788 CB PHE 221 −4.699 29.151 11.468 1.00 0.96 1SG1789 ATOM 1789 CG PHE 221 −4.110 29.832 12.658 1.00 0.96 1SG 1790 ATOM1790 CD1 PHE 221 −4.935 30.327 13.642 1.00 0.96 1SG 1791 ATOM 1791 CD2PHE 221 −2.751 29.995 12.790 1.00 0.96 1SG 1792 ATOM 1792 CE1 PHE 221−4.416 30.964 14.745 1.00 0.96 1SG 1793 ATOM 1793 CE2 PHE 221 −2.22530.632 13.890 1.00 0.96 1SG 1794 ATOM 1794 CZ PHE 221 −3.056 31.11714.870 1.00 0.96 1SG 1795 ATOM 1795 C PHE 221 −3.718 26.889 11.861 1.000.96 1SG 1796 ATOM 1796 O PHE 221 −3.278 26.365 10.840 1.00 0.96 1SG1797 ATOM 1797 N THR 222 −3.065 26.786 13.039 1.00 0.85 1SG 1798 ATOM1798 CA THR 222 −1.808 26.083 13.061 1.00 0.85 1SG 1799 ATOM 1799 CB THR222 −0.626 26.988 13.051 1.00 0.85 1SG 1800 ATOM 1800 OG1 THR 222 −0.56527.723 14.263 1.00 0.85 1SG 1801 ATOM 1801 CG2 THR 222 −0.816 27.95711.895 1.00 0.85 1SG 1802 ATOM 1802 C THR 222 −1.653 25.343 14.345 1.000.85 1SG 1803 ATOM 1803 O THR 222 −2.436 25.511 15.278 1.00 0.85 1SG1804 ATOM 1804 N TYR 223 −0.589 24.514 14.398 1.00 0.64 1SG 1805 ATOM1805 CA TYR 223 −0.211 23.765 15.561 1.00 0.64 1SG 1806 ATOM 1806 CB TYR223 0.473 24.628 16.634 1.00 0.64 1SG 1807 ATOM 1807 CG TYR 223 1.72925.156 16.037 1.00 0.64 1SG 1808 ATOM 1808 CD1 TYR 223 2.819 24.33415.889 1.00 0.64 1SG 1809 ATOM 1809 CD2 TYR 223 1.824 26.468 15.629 1.000.64 1SG 1810 ATOM 1810 CE1 TYR 223 3.986 24.813 15.344 1.00 0.64 1SG1811 ATOM 1811 CE2 TYR 223 2.989 26.953 15.083 1.00 0.64 1SG 1812 ATOM1812 CZ TYR 223 4.074 26.123 14.941 1.00 0.64 1SG 1813 ATOM 1813 OH TYR223 5.276 26.612 14.386 1.00 0.64 1SG 1814 ATOM 1814 C TYR 223 −1.41823.133 16.177 1.00 0.64 1SG 1815 ATOM 1815 O TYR 223 −1.817 23.48017.289 1.00 0.64 1SG 1816 ATOM 1816 N HIS 224 −2.021 22.165 15.465 1.000.53 1SG 1817 ATOM 1817 CA HIS 224 −3.214 21.529 15.940 1.00 0.53 1SG1818 ATOM 1818 ND1 HIS 224 −2.920 18.187 15.263 1.00 0.53 1SG 1819 ATOM1819 CG HIS 224 −2.914 19.391 14.592 1.00 0.53 1SG 1820 ATOM 1820 CB HIS224 −3.815 20.543 14.921 1.00 0.53 1SG 1821 ATOM 1821 NE2 HIS 224 −1.37218.026 13.679 1.00 0.53 1SG 1822 ATOM 1822 CD2 HIS 224 −1.962 19.27213.626 1.00 0.53 1SG 1823 ATOM 1823 CE1 HIS 224 −1.981 17.407 14.6771.00 0.53 1SG 1824 ATOM 1824 C HIS 224 −2.920 20.779 17.203 1.00 0.531SG 1825 ATOM 1825 O HIS 224 −3.720 20.781 18.136 1.00 0.53 1SG 1826ATOM 1826 N HIS 225 −1.746 20.131 17.273 1.00 0.48 1SG 1827 ATOM 1827 CAHIS 225 −1.387 19.301 18.388 1.00 0.48 1SG 1828 ATOM 1828 ND1 HIS 2250.953 19.845 16.129 1.00 0.48 1SG 1829 ATOM 1829 CG HIS 225 0.930 19.63817.491 1.00 0.48 1SG 1830 ATOM 1830 CB HIS 225 −0.701 18.676 18.168 1.000.48 1SG 1831 ATOM 1831 NE2 HIS 225 2.476 21.207 17.004 1.00 0.48 1SG1832 ATOM 1832 CD2 HIS 225 1.868 20.477 18.010 1.00 0.48 1SG 1833 ATOM1833 CE1 HIS 225 1.894 20.793 15.893 1.00 0.48 1SG 1834 ATOM 1834 C HIS225 −1.356 20.082 19.663 1.00 0.48 1SG 1835 ATOM 1835 O HIS 225 −1.95319.669 20.657 1.00 0.48 1SG 1836 ATOM 1836 N GLU 226 −0.676 21.24319.669 1.00 0.48 1SG 1837 ATOM 1837 CA GLU 226 −0.549 22.010 20.872 1.000.48 1SG 1838 ATOM 1838 CB GLU 226 0.442 23.179 20.751 1.00 0.48 1SG1839 ATOM 1839 CG GLU 226 0.066 24.226 19.704 1.00 0.48 1SG 1840 ATOM1840 CD GLU 226 1.141 25.306 19.724 1.00 0.48 1SG 1841 ATOM 1841 OE1 GLU226 2.096 25.174 20.536 1.00 0.48 1SG 1842 ATOM 1842 OE2 GLU 226 1.02326.278 18.931 1.00 0.48 1SG 1843 ATOM 1843 C GLU 226 −1.884 22.55421.270 1.00 0.48 1SG 1844 ATOM 1844 O GLU 226 −2.165 22.701 22.457 1.000.48 1SG 1845 ATOM 1845 N LEU 227 −2.740 22.874 20.281 1.00 0.57 1SG1846 ATOM 1846 CA LEU 227 −4.011 23.480 20.553 1.00 0.57 1SG 1847 ATOM1847 CB LEU 227 −4.796 23.818 19.270 1.00 0.57 1SG 1848 ATOM 1848 CG LEU227 −6.054 24.692 19.481 1.00 0.57 1SG 1849 ATOM 1849 CD2 LEU 227 −5.68526.055 20.087 1.00 0.57 1SG 1850 ATOM 1850 CD1 LEU 227 −7.157 23.97020.268 1.00 0.57 1SG 1851 ATOM 1851 C LEU 227 −4.840 22.542 21.375 1.000.57 1SG 1852 ATOM 1852 O LEU 227 −5.526 22.969 22.302 1.00 0.57 1SG1853 ATOM 1853 N ARG 228 −4.801 21.236 21.061 1.00 0.55 1SG 1854 ATOM1854 CA ARG 228 −5.582 20.262 21.773 1.00 0.55 1SG 1855 ATOM 1855 CB ARG228 −5.473 18.844 21.189 1.00 0.55 1SG 1856 ATOM 1856 CG ARG 228 −6.34618.583 19.957 1.00 0.55 1SG 1857 ATOM 1857 CD ARG 228 −6.056 19.49118.761 1.00 0.55 1SG 1858 ATOM 1858 NE ARG 228 −6.763 20.782 18.991 1.000.55 1SG 1859 ATOM 1859 CZ ARG 228 −8.009 20.970 18.462 1.00 0.55 1SG1860 ATOM 1860 NH1 ARG 228 −8.587 19.983 17.717 1.00 0.55 1SG 1861 ATOM1861 NH2 ARG 228 −8.679 22.140 18.669 1.00 0.55 1SG 1862 ATOM 1862 C ARG228 −5.119 20.205 23.197 1.00 0.55 1SG 1863 ATOM 1863 O ARG 228 −5.88919.889 24.103 1.00 0.55 1SG 1864 ATOM 1864 N ARG 229 −3.827 20.49323.423 1.00 0.49 1SG 1865 ATOM 1865 CA ARG 229 −3.220 20.426 24.721 1.000.49 1SG 1866 ATOM 1866 CB ARG 229 −1.704 20.670 24.663 1.00 0.49 1SG1867 ATOM 1867 CG ARG 229 −0.989 19.616 23.816 1.00 0.49 1SG 1868 ATOM1868 CD ARG 229 0.524 19.806 23.721 1.00 0.49 1SG 1869 ATOM 1869 NE ARG229 1.046 18.707 22.862 1.00 0.49 1SG 1870 ATOM 1870 CZ ARG 229 2.35918.695 22.489 1.00 0.49 1SG 1871 ATOM 1871 NH1 ARG 229 3.210 19.65622.952 1.00 0.49 1SG 1872 ATOM 1872 NH2 ARG 229 2.818 17.727 21.643 1.000.49 1SG 1873 ATOM 1873 C ARG 229 −3.833 21.443 25.642 1.00 0.49 1SG1874 ATOM 1874 O ARG 229 −3.856 21.241 26.856 1.00 0.49 1SG 1875 ATOM1875 N VAL 230 −4.321 22.580 25.104 1.00 0.61 1SG 1876 ATOM 1876 CA VAL230 −4.867 23.597 25.965 1.00 0.61 1SG 1877 ATOM 1877 CB VAL 230 −5.31524.839 25.256 1.00 0.61 1SG 1878 ATOM 1878 CG1 VAL 230 −4.108 25.45124.526 1.00 0.61 1SG 1879 ATOM 1879 CG2 VAL 230 −6.507 24.492 24.3581.00 0.61 1SG 1880 ATOM 1880 C VAL 230 −6.047 23.053 26.709 1.00 0.611SG 1881 ATOM 1881 O VAL 230 −6.672 22.064 26.328 1.00 0.61 1SG 1882ATOM 1882 N PRO 231 −6.337 23.711 27.801 1.00 0.61 1SG 1883 ATOM 1883 CAPRO 231 −7.411 23.278 28.653 1.00 0.61 1SG 1884 ATOM 1884 CD PRO 231−5.290 24.388 28.551 1.00 0.61 1SG 1885 ATOM 1885 CB PRO 231 −7.22624.024 29.973 1.00 0.61 1SG 1886 ATOM 1886 CG PRO 231 −5.713 24.29530.026 1.00 0.61 1SG 1887 ATOM 1887 C PRO 231 −8.766 23.448 28.063 1.000.61 1SG 1888 ATOM 1888 O PRO 231 −9.667 22.695 28.433 1.00 0.61 1SG1889 ATOM 1889 N TYR 232 −8.951 24.420 27.156 1.00 0.40 1SG 1890 ATOM1890 CA TYR 232 −10.271 24.596 26.642 1.00 0.40 1SG 1891 ATOM 1891 CBTYR 232 −10.369 25.745 25.622 1.00 0.40 1SG 1892 ATOM 1892 CG TYR 232−10.109 27.016 26.355 1.00 0.40 1SG 1893 ATOM 1893 CD1 TYR 232 −8.82227.447 26.582 1.00 0.40 1SG 1894 ATOM 1894 CD2 TYR 232 −11.157 27.77926.818 1.00 0.40 1SG 1895 ATOM 1895 CE1 TYR 232 −8.585 28.621 27.2601.00 0.40 1SG 1896 ATOM 1896 CE2 TYR 232 −10.926 28.953 27.496 1.00 0.401SG 1897 ATOM 1897 CZ TYR 232 −9.638 29.375 27.718 1.00 0.40 1SG 1898ATOM 1898 OH TYR 232 −9.398 30.579 28.414 1.00 0.40 1SG 1899 ATOM 1899 CTYR 232 −10.661 23.330 25.954 1.00 0.40 1SG 1900 ATOM 1900 O TYR 232−11.761 22.819 26.152 1.00 0.40 1SG 1901 ATOM 1901 N GLU 233 −9.76822.801 25.098 1.00 0.46 1SG 1902 ATOM 1902 CA GLU 233 −10.080 21.59824.385 1.00 0.46 1SG 1903 ATOM 1903 CB GLU 233 −9.184 21.385 23.155 1.000.46 1SG 1904 ATOM 1904 CG GLU 233 −9.660 22.183 21.939 1.00 0.46 1SG1905 ATOM 1905 CD GLU 233 −9.682 23.660 22.296 1.00 0.46 1SG 1906 ATOM1906 OE1 GLU 233 −8.598 24.211 22.617 1.00 0.46 1SG 1907 ATOM 1907 OE2GLU 233 −10.788 24.259 22.250 1.00 0.46 1SG 1908 ATOM 1908 C GLU 233−10.035 20.356 25.227 1.00 0.46 1SG 1909 ATOM 1909 O GLU 233 −10.97619.563 25.206 1.00 0.46 1SG 1910 ATOM 1910 N TYR 234 −8.950 20.14526.003 1.00 0.60 1SG 1911 ATOM 1911 CA TYR 234 −8.819 18.872 26.655 1.000.60 1SG 1912 ATOM 1912 CB TYR 234 −7.372 18.500 27.068 1.00 0.60 1SG1913 ATOM 1913 CG TYR 234 −6.928 19.004 28.396 1.00 0.60 1SG 1914 ATOM1914 CD1 TYR 234 −6.877 20.342 28.694 1.00 0.60 1SG 1915 ATOM 1915 CD2TYR 234 −6.485 18.095 29.331 1.00 0.60 1SG 1916 ATOM 1916 CE1 TYR 234−6.443 20.759 29.932 1.00 0.60 1SG 1917 ATOM 1917 CE2 TYR 234 −6.05118.506 30.568 1.00 0.60 1SG 1918 ATOM 1918 CZ TYR 234 −6.036 19.84530.873 1.00 0.60 1SG 1919 ATOM 1919 OH TYR 234 −5.592 20.278 32.140 1.000.60 1SG 1920 ATOM 1920 C TYR 234 −9.770 18.739 27.797 1.00 0.60 1SG1921 ATOM 1921 O TYR 234 −10.285 17.647 28.046 1.00 0.60 1SG 1922 ATOM1922 N VAL 235 −10.039 19.840 28.520 1.00 0.66 1SG 1923 ATOM 1923 CA VAL235 −10.889 19.742 29.666 1.00 0.66 1SG 1924 ATOM 1924 CB VAL 235−12.213 19.070 29.370 1.00 0.66 1SG 1925 ATOM 1925 CG1 VAL 235 −13.09118.996 30.635 1.00 0.66 1SG 1926 ATOM 1926 CG2 VAL 235 −12.872 19.83328.209 1.00 0.66 1SG 1927 ATOM 1927 C VAL 235 −10.031 18.948 30.605 1.000.66 1SG 1928 ATOM 1928 O VAL 235 −8.816 18.946 30.464 1.00 0.66 1SG1929 ATOM 1929 N LYS 236 −10.568 18.230 31.591 1.00 0.78 1SG 1930 ATOM1930 CA LYS 236 −9.610 17.539 32.396 1.00 0.78 1SG 1931 ATOM 1931 CB LYS236 −9.965 17.563 33.894 1.00 0.78 1SG 1932 ATOM 1932 CG LYS 236 −9.94418.965 34.509 1.00 0.78 1SG 1933 ATOM 1933 CD LYS 236 −8.576 19.64634.450 1.00 0.78 1SG 1934 ATOM 1934 CB LYS 236 −8.566 21.050 35.061 1.000.78 1SG 1935 ATOM 1935 NZ LYS 236 −7.195 21.607 35.035 1.00 0.78 1SG1936 ATOM 1936 C LYS 236 −9.593 16.105 31.970 1.00 0.78 1SG 1937 ATOM1937 O LYS 236 −9.593 15.210 32.813 1.00 0.78 1SG 1938 ATOM 1938 N LEU237 −9.546 15.842 30.648 1.00 0.70 1SG 1939 ATOM 1939 CA LEU 237 −9.58614.480 30.190 1.00 0.70 1SG 1940 ATOM 1940 CD LEU 237 −10.394 14.29328.894 1.00 0.70 1SG 1941 ATOM 1941 CD LEU 237 −11.892 14.622 29.0531.00 0.70 1SG 1942 ATOM 1942 CD2 LEU 237 −12.700 14.168 27.826 1.00 0.701SG 1943 ATOM 1943 CD1 LEU 237 −12.111 16.105 29.395 1.00 0.70 1SG 1944ATOM 1944 C LEU 237 −8.196 13.985 29.928 1.00 0.70 1SG 1945 ATOM 1945 OLEU 237 −7.335 14.693 29.407 1.00 0.70 1SG 1946 ATOM 1946 N PRO 238−7.972 12.776 30.378 1.00 0.51 1SG 1947 ATOM 1947 CA PRO 238 −6.69312.147 30.126 1.00 0.51 1SG 1948 ATOM 1948 CD PRO 238 −8.403 12.53331.748 1.00 0.51 1SG 1949 ATOM 1949 CB PRO 238 −6.280 11.436 31.418 1.000.51 1SG 1950 ATOM 1950 CG PRO 238 −7.571 11.343 32.240 1.00 0.51 1SG1951 ATOM 1951 C PRO 238 −6.632 11.241 28.924 1.00 0.51 1SG 1952 ATOM1952 O PRO 238 −7.652 10.988 28.285 1.00 0.51 1SG 1953 ATOM 1953 N ILE239 −5.417 10.736 28.616 1.00 0.60 1SG 1954 ATOM 1954 CA ILE 239 −5.1549.848 27.516 1.00 0.60 1SG 1955 ATOM 1955 CB ILE 239 −4.288 10.49026.478 1.00 0.60 1SG 1956 ATOM 1956 CG2 ILE 239 −2.942 10.819 27.1431.00 0.60 1SG 1957 ATOM 1957 CG1 ILE 239 −4.170 9.623 25.219 1.00 0.601SG 1958 ATOM 1958 CD1 ILE 239 −3.573 10.373 24.028 1.00 0.60 1SG 1959ATOM 1959 C ILE 239 −4.384 8.692 28.073 1.00 0.60 1SG 1960 ATOM 1960 OILE 239 −3.729 8.809 29.107 1.00 0.60 1SG 1961 ATOM 1961 N ARG 240−4.478 7.514 27.424 1.00 0.78 1SG 1962 ATOM 1962 CA ARG 240 −3.739 6.38527.906 1.00 0.78 1SG 1963 ATOM 1963 CB ARG 240 −4.413 5.023 27.672 1.000.78 1SG 1964 ATOM 1964 CG ARG 240 −3.585 3.858 28.219 1.00 0.78 1SG1965 ATOM 1965 CD ARG 240 −4.002 2.478 27.703 1.00 0.78 1SG 1966 ATOM1966 NE ARG 240 −3.405 2.318 26.350 1.00 0.78 1SG 1967 ATOM 1967 CZ ARG240 −2.720 1.182 26.031 1.00 0.78 1SG 1968 ATOM 1968 NH1 ARG 240 −2.5770.180 26.945 1.00 0.78 1SG 1969 ATOM 1969 NH2 ARG 240 −2.163 1.04824.796 1.00 0.78 1SG 1970 ATOM 1970 C ARG 240 −2.444 6.353 27.158 1.000.78 1SG 1971 ATOM 1971 O ARG 240 −2.368 6.666 25.969 1.00 0.78 1SG 1972ATOM 1972 N THR 241 −1.371 5.992 27.877 1.00 0.69 1SG 1973 ATOM 1973 CATHR 241 −0.069 5.887 27.288 1.00 0.69 1SG 1974 ATOM 1974 CB THR 2410.846 6.993 27.691 1.00 0.69 1SG 1975 ATOM 1975 OG1 THR 241 2.129 6.76227.133 1.00 0.69 1SG 1976 ATOM 1976 CG2 THR 241 0.927 7.035 29.223 1.000.69 1SG 1977 ATOM 1977 C THR 241 0.548 4.623 27.799 1.00 0.69 1SG 1978ATOM 1978 O THR 241 0.073 4.056 28.780 1.00 0.69 1SG 1979 ATOM 1979 NASN 242 1.628 4.142 27.146 1.00 0.41 1SG 1980 ATOM 1980 CA ASN 242 2.2162.907 27.597 1.00 0.41 1SG 1981 ATOM 1981 CB ASN 242 2.356 1.870 26.4651.00 0.41 1SG 1982 ATOM 1982 CG ASN 242 2.505 0.466 27.040 1.00 0.41 1SG1983 ATOM 1983 OD1 ASN 242 3.559 0.065 27.530 1.00 0.41 1SG 1984 ATOM1984 ND2 ASN 242 1.403 0.326 26.959 1.00 0.41 1SG 1985 ATOM 1985 C ASN242 3.584 3.197 28.143 1.00 0.41 1SG 1986 ATOM 1986 O ASN 242 4.1324.280 27.951 1.00 0.41 1SG 1987 ATOM 1987 N ILE 243 4.167 2.223 28.8751.00 0.33 1SG 1988 ATOM 1988 CA ILE 243 5.484 2.374 29.433 1.00 0.33 1SG1989 ATOM 1989 CB ILE 243 5.974 1.212 30.243 1.00 0.33 1SG 1990 ATOM1990 CG2 ILE 243 7.466 1.453 30.523 1.00 0.33 1SG 1991 ATOM 1991 CG2 ILE243 5.141 1.020 31.516 1.00 0.33 1SG 1992 ATOM 1992 CD1 ILE 243 5.6330.162 32.344 1.00 0.33 1SG 1993 ATOM 1993 C ILE 243 6.447 2.507 28.2971.00 0.33 1SG 1994 ATOM 1994 O ILE 243 7.410 3.269 28.375 1.00 0.33 1SG1995 ATOM 1995 N SER 244 6.233 1.721 27.226 1.00 0.63 1SG 1996 ATOM 1996CA SER 244 7.061 1.834 26.056 1.00 0.63 1SG 1997 ATOM 1997 CB SER 2448.079 0.696 25.889 1.00 0.63 1SG 1998 ATOM 1998 OG SER 244 8.827 0.88024.698 1.00 0.63 1SG 1999 ATOM 1999 C SER 244 6.115 1.776 24.907 1.000.63 1SG 2000 ATOM 2000 O SER 244 5.161 1.003 24.954 1.00 0.63 1SG 2001ATOM 2001 N LYS 245 6.282 2.565 23.823 1.00 0.98 1SG 2002 ATOM 2002 CALYS 245 5.167 2.268 22.987 1.00 0.98 1SG 2003 ATOM 2003 CB LYS 245 3.9943.209 22.785 1.00 0.98 1SG 2004 ATOM 2004 CG LYS 245 2.852 2.976 23.7781.00 0.98 1SG 2005 ATOM 2005 CD LYS 245 2.070 1.675 23.536 1.00 0.98 1SG2006 ATOM 2006 CB LYS 245 2.926 0.408 23.484 1.00 0.98 1SG 2007 ATOM2007 NZ LYS 245 2.071 0.794 23.325 1.00 0.98 1SG 2008 ATOM 2008 C LYS245 5.346 1.736 21.646 1.00 0.98 1SG 2009 ATOM 2009 O LYS 245 6.2761.013 21.306 1.00 0.98 1SG 2010 ATOM 2010 N GLU 246 4.236 1.996 20.9351.00 0.86 1SG 2011 ATOM 2011 CA GLU 246 3.918 1.492 19.644 1.00 0.86 1SG2012 ATOM 2012 CB GLU 246 2.410 1.472 19.328 1.00 0.86 1SG 2013 ATOM2013 CG GLU 246 2.103 0.972 17.917 1.00 0.86 1SG 2014 ATOM 2014 CD GLU246 2.545 −0.478 17.847 1.00 0.86 1SG 2015 ATOM 2015 OE1 GLU 246 2.861−1.042 18.928 1.00 0.86 1SG 2016 ATOM 2016 OE2 GLU 246 2.588 −1.03716.719 1.00 0.86 1SG 2017 ATOM 2017 C GLU 246 4.641 2.094 18.482 1.000.86 1SG 2018 ATOM 2018 O GLU 246 4.826 1.388 17.494 1.00 0.86 1SG 2019ATOM 2019 N ALA 247 5.024 3.390 18.470 1.00 0.46 1SG 2020 ATOM 2020 CAALA 247 5.659 3.715 17.214 1.00 0.46 1SG 2021 ATOM 2021 CB ALA 247 4.7114.330 16.175 1.00 0.46 1SG 2022 ATOM 2022 C ALA 247 6.815 4.657 17.3421.00 0.46 1SG 2023 ATOM 2023 O ALA 247 6.742 5.628 18.075 1.00 0.46 1SG2024 ATOM 2024 N PRO 248 7.922 4.412 16.693 1.00 0.44 1SG 2025 ATOM 2025CA PRO 248 8.969 5.407 16.764 1.00 0.44 1SG 2026 ATOM 2026 CD PRO 2488.468 3.066 16.708 1.00 0.44 1SG 2027 ATOM 2027 CB PRO 248 10.269 4.64417.031 1.00 0.44 1SG 2028 ATOM 2028 CG PRO 248 9.979 3.234 16.493 1.000.44 1SG 2029 ATOM 2029 C PRO 248 9.033 6.216 15.494 1.00 0.44 1SG 2030ATOM 2030 O PRO 248 8.766 5.639 14.442 1.00 0.44 1SG 2031 ATOM 2031 NPRO 249 9.311 7.497 15.523 1.00 0.66 1SG 2032 ATOM 2032 CA PRO 249 9.5478.153 14.254 1.00 0.66 1SG 2033 ATOM 2033 CD PRO 249 8.420 8.296 16.3481.00 0.66 1SG 2034 ATOM 2034 CB PRO 249 9.028 9.576 14.381 1.00 0.66 1SG2035 ATOM 2035 CG PRO 249 7.949 9.466 15.469 1.00 0.66 1SG 2036 ATOM2036 C PRO 249 10.987 8.062 13.822 1.00 0.66 1SG 2037 ATOM 2037 O PRO249 11.865 8.414 14.610 1.00 0.66 1SG 2038 ATOM 2038 N HIS 250 11.2577.574 12.592 1.00 0.63 1SG 2039 ATOM 2039 CA HIS 250 12.605 7.413 12.1111.00 0.63 1SG 2040 ATOM 2040 ND1 HIS 250 15.124 6.211 10.198 1.00 0.631SG 2041 ATOM 2041 CG HIS 250 14.214 5.743 11.118 1.00 0.63 1SG 2042ATOM 2042 CB HIS 250 12.790 6.194 11.205 1.00 0.63 1SG 2043 ATOM 2043NE2 HIS 250 16.200 4.728 11.458 1.00 0.63 1SG 2044 ATOM 2044 CD2 HIS 25014.888 4.838 11.880 1.00 0.63 1SG 2045 ATOM 2045 CE1 HIS 250 16.2945.571 10.446 1.00 0.63 1SG 2046 ATOM 2046 C HIS 250 13.212 8.577 11.3781.00 0.63 1SG 2047 ATOM 2047 O HIS 250 14.425 8.761 11.438 1.00 0.63 1SG2048 ATOM 2048 N ASN 251 12.434 9.402 10.648 1.00 0.64 1SG 2049 ATOM2049 CA ASN 251 13.163 10.250 9.740 1.00 0.64 1SG 2050 ATOM 2050 CB ASN251 12.365 10.770 8.539 1.00 0.64 1SG 2051 ATOM 2051 CG ASN 251 13.38011.158 7.463 1.00 0.64 1SG 2052 ATOM 2052 OD1 ASN 251 13.018 11.6756.407 1.00 0.64 1SG 2053 ATOM 2053 ND2 ASN 251 14.688 10.882 7.719 1.000.64 1SG 2054 ATOM 2054 C ASN 251 13.858 11.387 10.415 1.00 0.64 1SG2055 ATOM 2055 O ASN 251 13.282 12.429 10.730 1.00 0.64 1SG 2056 ATOM2056 N ILE 252 15.163 11.154 10.648 1.00 0.77 1SG 2057 ATOM 2057 CA ILE252 16.127 12.022 11.260 1.00 0.77 1SG 2058 ATOM 2058 CB ILE 252 17.36411.281 11.673 1.00 0.77 1SG 2059 ATOM 2059 CG2 ILE 252 18.010 10.69610.407 1.00 0.77 1SG 2060 ATOM 2060 CG1 ILE 252 18.298 12.191 12.4881.00 0.77 1SG 2061 ATOM 2061 CD1 ILE 252 17.714 12.577 13.844 1.00 0.771SG 2062 ATOM 2062 C ILE 252 16.590 13.130 10.362 1.00 0.77 1SG 2063ATOM 2063 O ILE 252 16.925 14.204 10.854 1.00 0.77 1SG 2064 ATOM 2064 NGLN 253 16.656 12.905 9.034 1.00 0.81 1SG 2065 ATOM 2065 CA GLN 25317.328 13.868 8.204 1.00 0.81 1SG 2066 ATOM 2066 CB GLN 253 17.35813.489 6.710 1.00 0.81 1SG 2067 ATOM 2067 CG GLN 253 18.297 14.382 5.8911.00 0.81 1SG 2068 ATOM 2068 CD GLN 253 18.537 13.732 4.533 1.00 0.811SG 2069 ATOM 2069 OE1 GLN 253 19.679 13.546 4.113 1.00 0.81 1SG 2070ATOM 2070 NE2 GLN 253 17.432 13.383 3.821 1.00 0.81 1SG 2071 ATOM 2071 CGLN 253 16.761 15.249 8.334 1.00 0.81 1SG 2072 ATOM 2072 O GLN 25317.387 16.106 8.958 1.00 0.81 1SG 2073 ATOM 2073 N ILE 254 15.558 15.5157.786 1.00 0.85 1SG 2074 ATOM 2074 CA ILE 254 15.104 16.874 7.892 1.000.85 1SG 2075 ATOM 2075 CB ILE 254 16.088 17.851 7.295 1.00 0.85 1SG2076 ATOM 2076 CG2 ILE 254 16.202 17.541 5.793 1.00 0.85 1SG 2077 ATOM2077 CG1 ILE 254 15.720 19.310 7.607 1.00 0.85 1SG 2078 ATOM 2078 CD1ILE 254 16.809 20.301 7.192 1.00 0.85 1SG 2079 ATOM 2079 C ILE 25413.835 17.039 7.118 1.00 0.85 1SG 2080 ATOM 2080 O ILE 254 13.462 16.1856.315 1.00 0.85 1SG 2081 ATOM 2081 N PHE 255 13.136 18.167 7.363 1.000.90 1SG 2082 ATOM 2082 CA PHE 255 11.995 18.534 6.581 1.00 0.90 1SG2083 ATOM 2083 CB PHE 255 10.939 17.456 6.331 1.00 0.90 1SG 2084 ATOM2084 CG PHE 255 10.240 17.920 5.093 1.00 0.90 1SG 2085 ATOM 2085 CD1 PHE255 10.929 17.931 3.899 1.00 0.90 1SG 2086 ATOM 2086 CD2 PHE 255 8.95318.405 5.112 1.00 0.90 1SG 2087 ATOM 2087 CE1 PHE 255 10.332 18.3382.733 1.00 0.90 1SG 2088 ATOM 2088 CE2 PHE 255 8.347 18.822 3.950 1.000.90 1SG 2089 ATOM 2089 CZ PHE 255 9.031 18.779 2.758 1.00 0.90 1SG 2090ATOM 2090 C PHE 255 11.365 19.748 7.182 1.00 0.90 1SG 2091 ATOM 2091 OPHE 255 12.059 20.725 7.452 1.00 0.90 1SG 2092 ATOM 2092 N VAL 25610.028 19.739 7.365 1.00 0.79 1SG 2093 ATOM 2093 CA VAL 256 9.332 20.9027.854 1.00 0.79 1SG 2094 ATOM 2094 CB VAL 256 7.841 20.829 7.673 1.000.79 1SG 2095 ATOM 2095 CG1 VAL 256 7.532 20.790 6.169 1.00 0.79 1SG2096 ATOM 2096 CG2 VAL 256 7.305 19.613 8.446 1.00 0.79 1SG 2097 ATOM2097 C VAL 256 9.584 21.083 9.314 1.00 0.79 1SG 2098 ATOM 2098 O VAL 2568.661 21.366 10.074 1.00 0.79 1SG 2099 ATOM 2099 N GLY 257 10.842 20.9479.756 1.00 0.59 1SG 2100 ATOM 2100 CA GLY 257 11.083 21.128 11.151 1.000.59 1SG 2101 ATOM 2101 C GLY 257 12.556 20.991 11.360 1.00 0.59 1SG2102 ATOM 2102 O GLY 257 13.251 20.351 10.572 1.00 0.59 1SG 2103 ATOM2103 N SER 258 13.064 21.599 12.449 1.00 0.44 1SG 2104 ATOM 2104 CA SER258 14.465 21.534 12.747 1.00 0.44 1SG 2105 ATOM 2105 CB SER 258 14.91422.495 13.868 1.00 0.44 1SG 2106 ATOM 2106 OG SER 258 16.306 22.35714.115 1.00 0.44 1SG 2107 ATOM 2107 C SER 258 14.780 20.141 13.198 1.000.44 1SG 2108 ATOM 2108 O SER 258 13.910 19.400 13.654 1.00 0.44 1SG2109 ATOM 2109 N ALA 259 16.056 19.748 13.020 1.00 0.36 1SG 2110 ATOM2110 CA ALA 259 16.571 18.464 13.392 1.00 0.36 1SG 2111 ATOM 2111 CB ALA259 17.983 18.215 12.839 1.00 0.36 1SG 2112 ATOM 2112 C ALA 259 16.66418.339 14.876 1.00 0.36 1SG 2113 ATOM 2113 O ALA 259 16.465 17.25815.419 1.00 0.36 1SG 2114 ATOM 2114 N TYR 260 16.931 19.452 15.578 1.000.45 1SG 2115 ATOM 2115 CA TYR 260 17.282 19.416 16.969 1.00 0.45 1SG2116 ATOM 2116 CB TYR 260 17.388 20.834 17.573 1.00 0.45 1SG 2117 ATOM2117 CG TYR 260 17.751 20.704 19.015 1.00 0.45 1SG 2118 ATOM 2118 CD1TYR 260 16.787 20.523 19.979 1.00 0.45 1SG 2119 ATOM 2119 CD2 TYR 26019.071 20.773 19.401 1.00 0.45 1SG 2120 ATOM 2120 CE1 TYR 260 17.12520.399 21.304 1.00 0.45 1SG 2121 ATOM 2121 CE2 TYR 260 19.419 20.65020.726 1.00 0.45 1SG 2122 ATOM 2122 CZ TYR 260 18.444 20.460 21.677 1.000.45 1SG 2123 ATOM 2123 OH TYR 260 18.797 20.332 23.037 1.00 0.45 1SG2124 ATOM 2124 C TYR 260 16.287 18.637 17.780 1.00 0.45 1SG 2125 ATOM2125 O TYR 260 16.677 17.766 18.556 1.00 0.45 1SG 2126 ATOM 2126 N PHE261 14.979 18.897 17.622 1.00 0.54 1SG 2127 ATOM 2127 CA PHE 261 14.02518.214 18.454 1.00 0.54 1SG 2128 ATOM 2128 CB PHE 261 12.578 18.63718.142 1.00 0.54 1SG 2129 ATOM 2129 CG PHE 261 11.655 17.816 18.978 1.000.54 1SG 2130 ATOM 2130 CD1 PHE 261 11.197 16.601 18.520 1.00 0.54 1SG2131 ATOM 2131 CD2 PHE 261 11.245 18.255 20.215 1.00 0.54 1SG 2132 ATOM2132 CE1 PHE 261 10.345 15.836 19.281 1.00 0.54 1SG 2133 ATOM 2133 CE2PHE 261 10.393 17.494 20.982 1.00 0.54 1SG 2134 ATOM 2134 CZ PHE 2619.942 16.283 20.515 1.00 0.54 1SG 2135 ATOM 2135 C PHE 261 14.128 16.73918.238 1.00 0.54 1SG 2136 ATOM 2136 O PHE 261 14.251 15.971 19.192 1.000.54 1SG 2137 ATOM 2137 N VAL 262 14.096 16.302 16.968 1.00 0.51 1SG2138 ATOM 2138 CA VAL 262 14.118 14.897 16.696 1.00 0.51 1SG 2139 ATOM2139 CB VAL 262 13.875 14.568 15.253 1.00 0.51 1SG 2140 ATOM 2140 CG1VAL 262 15.031 15.124 14.415 1.00 0.51 1SG 2141 ATOM 2141 CG2 VAL 26213.696 13.046 15.127 1.00 0.51 1SG 2142 ATOM 2142 C VAL 262 15.43714.322 17.098 1.00 0.51 1SG 2143 ATOM 2143 O VAL 262 15.496 13.24417.686 1.00 0.51 1SG 2144 ATOM 2144 N LEU 263 16.539 15.027 16.795 1.000.52 1SG 2145 ATOM 2145 CA LEU 263 17.829 14.497 17.108 1.00 0.52 1SG2146 ATOM 2146 CB LEU 263 19.003 15.305 16.517 1.00 0.52 1SG 2147 ATOM2147 CG LEU 263 19.267 15.055 15.014 1.00 0.52 1SG 2148 ATOM 2148 CD2LEU 263 20.595 15.694 14.581 1.00 0.52 1SG 2149 ATOM 2149 CD1 LEU 26318.095 15.485 14.121 1.00 0.52 1SG 2150 ATOM 2150 C LEU 263 18.01614.402 18.586 1.00 0.52 1SG 2151 ATOM 2151 O LEU 263 18.597 13.43519.071 1.00 0.52 1SG 2152 ATOM 2152 N SER 264 17.578 15.413 19.359 1.000.56 1SG 2153 ATOM 2153 CA SER 264 17.838 15.305 20.763 1.00 0.56 1SG2154 ATOM 2154 CB SER 264 17.510 16.604 21.518 1.00 0.56 1SG 2155 ATOM2155 OG SER 264 18.336 17.660 21.049 1.00 0.56 1SG 2156 ATOM 2156 C SER264 17.036 14.210 21.409 1.00 0.56 1SG 2157 ATOM 2157 O SER 264 17.58713.195 21.832 1.00 0.56 1SG 2158 ATOM 2158 N GLN 265 15.707 14.42221.547 1.00 0.51 1SG 2159 ATOM 2159 CA GLN 265 14.869 13.472 22.233 1.000.51 1SG 2160 ATOM 2160 CB GLN 265 13.832 14.135 23.159 1.00 0.51 1SG2161 ATOM 2161 CG GLN 265 12.786 15.018 22.488 1.00 0.51 1SG 2162 ATOM2162 CD GLN 265 11.906 15.550 23.614 1.00 0.51 1SG 2163 ATOM 2163 OE1GLN 265 10.874 14.971 23.950 1.00 0.51 1SG 2164 ATOM 2164 NE2 GLN 26512.341 16.680 24.234 1.00 0.51 1SG 2165 ATOM 2165 C GLN 265 14.18712.418 21.406 1.00 0.51 1SG 2166 ATOM 2166 O GLN 265 14.122 11.25721.798 1.00 0.51 1SG 2167 ATOM 2167 N ALA 266 13.668 12.780 20.224 1.000.31 1SG 2168 ATOM 2168 CA ALA 266 12.790 11.902 19.494 1.00 0.31 1SG2169 ATOM 2169 CB ALA 266 12.273 12.551 18.200 1.00 0.31 1SG 2170 ATOM2170 C ALA 266 13.438 10.605 19.110 1.00 0.31 1SG 2171 ATOM 2171 O ALA266 12.828 9.544 19.225 1.00 0.31 1SG 2172 ATOM 2172 N PHE 267 14.69910.624 18.660 1.00 0.27 1SG 2173 ATOM 2173 CA PHE 267 15.254 9.40718.142 1.00 0.27 1SG 2174 ATOM 2174 CB PHE 267 16.695 9.557 17.612 1.000.27 1SG 2175 ATOM 2175 CG PHE 267 17.625 9.636 18.775 1.00 0.27 1SG2176 ATOM 2176 CD1 PHE 267 17.852 10.826 19.421 1.00 0.27 1SG 2177 ATOM2177 CD2 PHE 267 18.255 8.503 19.239 1.00 0.27 1SG 2178 ATOM 2178 CE1PHE 267 18.706 10.890 20.498 1.00 0.27 1SG 2179 ATOM 2179 CE2 PHE 26719.111 8.559 20.315 1.00 0.27 1SG 2180 ATOM 2180 CZ PHE 267 19.341 9.75720.947 1.00 0.27 1SG 2181 ATOM 2181 C PHE 267 15.304 8.368 19.221 1.000.27 1SG 2182 ATOM 2182 O PHE 267 15.132 7.181 18.952 1.00 0.27 1SG 2183ATOM 2183 N VAL 268 15.541 8.796 20.472 1.00 0.45 1SG 2184 ATOM 2184 CAVAL 268 15.777 7.894 21.561 1.00 0.45 1SG 2185 ATOM 2185 CB VAL 26816.371 8.0557 22.764 1.00 0.45 1SG 2186 ATOM 2186 CG1 VAL 268 15.3109.428 23.439 1.00 0.45 1SG 2187 ATOM 2187 CG2 VAL 268 16.954 7.45823.659 1.00 0.45 1SG 2188 ATOM 2188 C VAL 268 14.573 7.102 21.992 1.000.45 1SG 2189 ATOM 2189 O VAL 268 14.741 5.991 22.495 1.00 0.45 1SG 2190ATOM 2190 N LYS 269 13.335 7.626 21.859 1.00 0.56 1SG 2191 ATOM 2191 CALYS 269 12.226 6.859 22.364 1.00 0.56 1SG 2192 ATOM 2192 CB LYS 26910.898 7.636 22.377 1.00 0.56 1SG 2193 ATOM 2193 CG LYS 269 10.878 8.57923.591 1.00 0.56 1SG 2194 ATOM 2194 CD LYS 269 9.880 9.736 23.541 1.000.56 1SG 2195 ATOM 2195 CE LYS 269 10.499 11.048 23.053 1.00 0.56 1SG2196 ATOM 2196 NZ LYS 269 11.513 11.518 24.026 1.00 0.56 1SG 2197 ATOM2197 C LYS 269 12.170 5.555 21.639 1.00 0.56 1SG 2198 ATOM 2198 O LYS269 12.063 5.503 20.415 1.00 0.56 1SG 2199 ATOM 2199 N TYR 270 12.2374.451 22.415 1.00 0.54 1SG 2200 ATOM 2200 CA TYR 270 12.449 3.159 21.8311.00 0.54 1SG 2201 ATOM 2201 CB TYR 270 13.336 2.256 22.705 1.00 0.541SG 2202 ATOM 2202 CG TYR 270 13.859 1.152 21.854 1.00 0.54 1SG 2203ATOM 2203 CD1 TYR 270 14.964 1.366 21.060 1.00 0.54 1SG 2204 ATOM 2204CD2 TYR 270 13.264 −0.087 21.845 1.00 0.54 1SG 2205 ATOM 2205 CE1 TYR270 15.469 0.364 20.266 1.00 0.54 1SG 2206 ATOM 2206 CE2 TYR 270 13.764−1.093 21.052 1.00 0.54 1SG 2207 ATOM 2207 CZ TYR 270 14.867 −0.86920.261 1.00 0.54 1SG 2208 ATOM 2208 OH TYR 270 15.384 −1.899 19.445 1.000.54 1SG 2209 ATOM 2209 C TYR 270 11.158 2.459 21.592 1.00 0.54 1SG 2210ATOM 2210 O TYR 270 10.283 2.442 22.453 1.00 0.54 1SG 2211 ATOM 2211 NILE 271 11.044 1.841 20.397 1.00 0.55 1SG 2212 ATOM 2212 CA ILE 2719.883 1.127 19.960 1.00 0.55 1SG 2213 ATOM 2213 CB ILE 271 9.937 0.72318.518 1.00 0.55 1SG 2214 ATOM 2214 CG2 ILE 271 11.110 −0.258 18.3321.00 0.55 1SG 2215 ATOM 2215 CG1 ILE 271 8.570 0.160 18.093 1.00 0.551SG 2216 ATOM 2216 CD1 ILE 271 8.405 0.008 16.584 1.00 0.55 1SG 2217ATOM 2217 C ILE 271 9.711 −0.113 20.758 1.00 0.55 1SG 2218 ATOM 2218 OILE 271 10.683 −0.752 21.156 1.00 0.55 1SG 2219 ATOM 2219 N PHE 2728.444 −0.497 21.010 1.00 0.54 1SG 2220 ATOM 2220 CA PHE 272 8.276 −1.66521.821 1.00 0.54 1SG 2221 ATOM 2221 CB PHE 272 6.915 −1.762 22.521 1.000.54 1SG 2222 ATOM 2222 CG PHE 272 7.219 −2.613 23.693 1.00 0.54 1SG2223 ATOM 2223 CD1 PHE 272 7.283 −3.979 23.584 1.00 0.54 1SG 2224 ATOM2224 CD2 PHE 272 7.491 −2.013 24.898 1.00 0.54 1SG 2225 ATOM 2225 CE1PHE 272 7.586 −4.743 24.681 1.00 0.54 1SG 2226 ATOM 2226 CE2 PHE 2727.794 −2.766 26.002 1.00 0.54 1SG 2227 ATOM 2227 CZ PHE 272 7.844 −4.13125.882 1.00 0.54 1SG 2228 ATOM 2228 C PHE 272 8.407 −2.879 20.947 1.000.54 1SG 2229 ATOM 2229 O PHE 272 7.665 −3.047 19.979 1.00 0.54 1SG 2230ATOM 2230 N ASN 273 9.435 −3.707 21.239 1.00 0.36 1SG 2231 ATOM 2231 CAASN 273 9.718 −4.948 20.563 1.00 0.36 1SG 2232 ATOM 2232 CB ASN 27311.181 −5.393 20.732 1.00 0.36 1SG 2233 ATOM 2233 CG ASN 273 12.046−4.509 19.846 1.00 0.36 1SG 2234 ATOM 2234 OD1 ASN 273 13.033 −3.92420.290 1.00 0.36 1SG 2235 ATOM 2235 ND2 ASN 273 11.664 −4.413 18.5441.00 0.36 1SG 2236 ATOM 2236 C ASN 273 8.859 −6.091 21.033 1.00 0.36 1SG2237 ATOM 2237 O ASN 273 8.395 −6.889 20.220 1.00 0.36 1SG 2238 ATOM2238 N ASN 274 8.625 −6.209 22.358 1.00 0.27 1SG 2239 ATOM 2239 CA ASN274 7.945 −7.368 22.878 1.00 0.27 1SG 2240 ATOM 2240 CB ASN 274 8.202−7.614 24.377 1.00 0.27 1SG 2241 ATOM 2241 CG ASN 274 9.649 −8.05424.555 1.00 0.27 1SG 2242 ATOM 2242 OD1 ASN 274 10.111 −8.982 23.8951.00 0.27 1SG 2243 ATOM 2243 ND2 ASN 274 10.385 −7.373 25.473 1.00 0.271SG 2244 ATOM 2244 C ASN 274 6.471 −7.233 22.679 1.00 0.27 1SG 2245 ATOM2245 O ASN 274 5.845 −6.264 23.106 1.00 0.27 1SG 2246 ATOM 2246 N SER275 5.873 −8.245 22.021 1.00 0.40 1SG 2247 ATOM 2247 CA SER 275 4.469−8.195 21.744 1.00 0.40 1SG 2248 ATOM 2248 CB SER 275 4.023 −9.23020.698 1.00 0.40 1SG 2249 ATOM 2249 OG SER 275 4.650 −8.963 19.453 1.000.40 1SG 2250 ATOM 2250 C SER 275 3.727 −8.479 23.006 1.00 0.40 1SG 2251ATOM 2251 O SER 275 4.031 −9.435 23.717 1.00 0.40 1SG 2252 ATOM 2252 NILE 276 2.730 −7.634 23.327 1.00 0.50 1SG 2253 ATOM 2253 CA ILE 2761.958 −7.887 24.499 1.00 0.50 1SG 2254 ATOM 2254 CB ILE 276 2.109 −6.83825.561 1.00 0.50 1SG 2255 ATOM 2255 CG2 ILE 276 1.129 −7.176 26.698 1.000.50 1SG 2256 ATOM 2256 CG1 ILE 276 3.575 −6.777 26.027 1.00 0.50 1SG2257 ATOM 2257 CD1 ILE 276 4.068 −8.085 26.647 1.00 0.50 1SG 2258 ATOM2258 C ILE 276 0.536 −7.939 24.072 1.00 0.50 1SG 2259 ATOM 2259 O ILE276 0.052 −7.077 23.335 1.00 0.50 1SG 2260 ATOM 2260 N VAL 277 −0.170−8.993 24.511 1.00 0.49 1SG 2261 ATOM 2261 CA VAL 277 −1.542 −9.09324.143 1.00 0.49 1SG 2262 ATOM 2262 CB VAL 277 −2.043 −10.512 24.1161.00 0.49 1SG 2263 ATOM 2263 CG1 VAL 277 −1.376 −11.225 22.927 1.00 0.491SG 2264 ATOM 2264 CG2 VAL 277 −1.718 −11.193 25.460 1.00 0.49 1SG 2265ATOM 2265 C VAL 277 −2.322 −8.292 25.132 1.00 0.49 1SG 2266 ATOM 2266 OVAL 277 −2.766 −8.775 26.171 1.00 0.49 1SG 2267 ATOM 2267 N GLN 278−2.518 −7.006 24.811 1.00 0.40 1SG 2268 ATOM 2268 CA GLN 278 −3.303−6.177 25.667 1.00 0.40 1SG 2269 ATOM 2269 CB GLN 278 −3.405 −4.71225.203 1.00 0.40 1SG 2270 ATOM 2270 CG GLN 278 −2.119 −3.902 25.369 1.000.40 1SG 2271 ATOM 2271 CD GLN 278 −1.931 −3.618 26.856 1.00 0.40 1SG2272 ATOM 2272 OE1 GLN 278 −2.607 −4.189 27.711 1.00 0.40 1SG 2273 ATOM2273 NE2 GLN 278 −0.977 −2.704 27.175 1.00 0.40 1SG 2274 ATOM 2274 C GLN278 −4.668 −6.745 25.640 1.00 0.40 1SG 2275 ATOM 2275 O GLN 278 −5.428−6.618 26.599 1.00 0.40 1SG 2276 ATOM 2276 N ASP 279 −5.004 −7.39524.511 1.00 0.40 1SG 2277 ATOM 2277 CA ASP 279 −6.311 −7.944 24.350 1.000.40 1SG 2278 ATOM 2278 CB ASP 279 −6.429 −8.749 23.033 1.00 0.40 1SG2279 ATOM 2279 CG ASP 279 −6.302 −7.762 21.861 1.00 0.40 1SG 2280 ATOM2280 OD1 ASP 279 −5.530 −6.776 22.017 1.00 0.40 1SG 2281 ATOM 2281 OD2ASP 279 −7.017 −7.949 20.839 1.00 0.40 1SG 2282 ATOM 2282 C ASP 279−6.603 −8.848 25.510 1.00 0.40 1SG 2283 ATOM 2283 O ASP 279 −7.669−8.764 26.114 1.00 0.40 1SG 2284 ATOM 2284 N PHE 280 −5.679 −9.74125.897 1.00 0.56 1SG 2285 ATOM 2285 CA PHE 280 −6.110 −10.612 26.9571.00 0.56 1SG 2286 ATOM 2286 CB PHE 280 −5.623 −12.063 26.871 1.00 0.561SG 2287 ATOM 2287 CG PHE 280 −6.950 −12.658 26.561 1.00 0.56 1SG 2288ATOM 2288 CD1 PHE 280 −7.764 −12.971 27.629 1.00 0.56 1SG 2289 ATOM 2289CD2 PHE 280 −7.418 −12.841 25.279 1.00 0.56 1SG 2290 ATOM 2290 CE1 PHE280 −9.015 −13.507 27.444 1.00 0.56 1SG 2291 ATOM 2291 CE2 PHE 280−8.674 −13.378 25.089 1.00 0.56 1SG 2292 ATOM 2292 CZ PHE 280 −9.472−13.712 26.163 1.00 0.56 1SG 2293 ATOM 2293 C PHE 280 −6.183 −10.09728.363 1.00 0.56 1SG 2294 ATOM 2294 O PHE 280 −7.097 −10.512 29.078 1.000.56 1SG 2295 ATOM 2295 N PHE 281 −5.292 −9.198 28.829 1.00 0.54 1SG2296 ATOM 2296 CA PHE 281 −5.508 −8.930 30.219 1.00 0.54 1SG 2297 ATOM2297 CB PHE 281 −4.401 −9.317 31.225 1.00 0.54 1SG 2298 ATOM 2298 CG PHE281 −3.026 −9.025 30.752 1.00 0.54 1SG 2299 ATOM 2299 CD1 PHE 281 −2.531−7.748 30.718 1.00 0.54 1SG 2300 ATOM 2300 CD2 PHE 281 −2.216 −10.07730.387 1.00 0.54 1SG 2301 ATOM 2301 CE1 PHE 281 −1.247 −7.517 30.2981.00 0.54 1SG 2302 ATOM 2302 CE2 PHE 281 −0.931 −9.864 29.965 1.00 0.541SG 2303 ATOM 2303 CZ PHE 281 −0.450 −8.573 29.920 1.00 0.54 1SG 2304ATOM 2304 C PHE 281 −6.130 −7.630 30.575 1.00 0.54 1SG 2305 ATOM 2305 OPHE 281 −6.095 −6.649 29.844 1.00 0.54 1SG 2306 ATOM 2306 N ALA 282−6.736 −7.679 31.777 1.00 0.47 1SG 2307 ATOM 2307 CA ALA 282 −7.563−6.713 32.423 1.00 0.47 1SG 2308 ATOM 2308 CB ALA 282 −7.792 −7.01233.915 1.00 0.47 1SG 2309 ATOM 2309 C ALA 282 −6.973 −5.356 32.357 1.000.47 1SG 2310 ATOM 2310 O ALA 282 −5.834 −5.130 32.766 1.00 0.47 1SG2311 ATOM 2311 N TRP 283 −7.778 −4.405 31.840 1.00 0.50 1SG 2312 ATOM2312 CA TRP 283 −7.383 −3.033 31.752 1.00 0.50 1SG 2313 ATOM 2313 CB TRP283 −8.021 −2.261 30.579 1.00 0.50 1SG 2314 ATOM 2314 CG TRP 283 −7.933−2.770 29.168 1.00 0.50 1SG 2315 ATOM 2315 CD2 TRP 283 −6.825 −2.55028.278 1.00 0.50 1SG 2316 ATOM 2316 CD1 TRP 283 −8.873 −3.468 28.4511.00 0.50 1SG 2317 ATOM 2317 NE1 TRP 283 −8.432 −3.667 27.169 1.00 0.501SG 2318 ATOM 2318 CE2 TRP 283 −7.167 −3.120 27.047 1.00 0.50 1SG 2319ATOM 2319 CE3 TRP 283 −5.625 −1.930 28.475 1.00 0.50 1SG 2320 ATOM 2320CZ2 TRP 283 −6.301 −3.072 25.995 1.00 0.50 1SG 2321 ATOM 2321 CZ3 TRP283 −4.766 −1.885 27.396 1.00 0.50 1SG 2322 ATOM 2322 CH2 TRP 283 −5.094−2.454 26.182 1.00 0.50 1SG 2323 ATOM 2323 C TRP 283 −8.111 −2.36232.875 1.00 0.50 1SG 2324 ATOM 2324 O TRP 283 −8.443 −1.189 32.779 1.000.50 1SG 2325 ATOM 2325 N SER 284 −8.384 −3.071 33.975 1.00 0.46 1SG2326 ATOM 2326 CA SER 284 −9.262 −2.560 34.992 1.00 0.46 1SG 2327 ATOM2327 CB SER 284 −9.510 −3.593 36.115 1.00 0.46 1SG 2328 ATOM 2328 OG SER284 −8.308 −3.845 36.830 1.00 0.46 1SG 2329 ATOM 2329 C SER 284 −8.719−1.325 35.631 1.00 0.46 1SG 2330 ATOM 2330 O SER 284 −9.464 −0.37835.886 1.00 0.46 1SG 2331 ATOM 2331 N LYS 285 −7.407 −1.289 35.920 1.000.53 1SG 2332 ATOM 2332 CA LYS 285 −6.902 −0.141 36.618 1.00 0.53 1SG2333 ATOM 2333 CB LYS 285 −5.519 −0.248 37.295 1.00 0.53 1SG 2334 ATOM2334 CG LYS 285 −5.653 −0.399 38.816 1.00 0.53 1SG 2335 ATOM 2335 CD LYS285 −4.326 −0.422 39.587 1.00 0.53 1SG 2336 ATOM 2336 CE LYS 285 −3.955−1.792 40.164 1.00 0.53 1SG 2337 ATOM 2337 NZ LYS 285 −3.155 −2.56139.186 1.00 0.53 1SG 2338 ATOM 2338 C LYS 285 −6.928 1.120 35.821 1.000.53 1SG 2339 ATOM 2339 O LYS 285 −6.980 2.202 36.404 1.00 0.53 1SG 2340ATOM 2340 N ASP 286 −6.889 1.058 34.477 1.00 0.70 1SG 2341 ATOM 2341 CAASP 286 −6.775 2.311 33.769 1.00 0.70 1SG 2342 ATOM 2342 CB ASP 286−6.678 2.200 32.243 1.00 0.70 1SG 2343 ATOM 2343 CG ASP 286 −8.071 2.09731.629 1.00 0.70 1SG 2344 ATOM 2344 OD1 ASP 286 −8.840 1.145 31.927 1.000.70 1SG 2345 ATOM 2345 OD2 ASP 286 −8.392 3.018 30.834 1.00 0.70 1SG2346 ATOM 2346 C ASP 286 −7.986 3.131 34.021 1.00 0.70 1SG 2347 ATOM2347 O ASP 286 −7.939 4.357 33.937 1.00 0.70 1SG 2348 ATOM 2348 N THR287 −9.124 2.471 34.293 1.00 0.76 1SG 2349 ATOM 2349 CA THR 287 −10.3383.195 34.522 1.00 0.76 1SG 2350 ATOM 2350 CB THR 287 −11.463 2.32935.015 1.00 0.76 1SG 2351 ATOM 2351 OG1 THR 287 −11.130 1.778 36.2831.00 0.76 1SG 2352 ATOM 2352 CG2 THR 287 −11.722 1.204 34.002 1.00 0.761SG 2353 ATOM 2353 C THR 287 −10.105 4.208 35.591 1.00 0.76 1SG 2354ATOM 2354 O THR 287 −9.292 4.028 36.498 1.00 0.76 1SG 2355 ATOM 2355 NTYR 288 −10.888 5.301 35.512 1.00 0.75 1SG 2356 ATOM 2356 CA TYR 288−11.002 6.411 36.424 1.00 0.75 1SG 2357 ATOM 2357 CB TYR 288 −12.1907.252 35.907 1.00 0.75 1SG 2358 ATOM 2358 CG TYR 288 −12.372 8.62736.447 1.00 0.75 1SG 2359 ATOM 2359 CD1 TYR 288 −11.678 9.665 35.8771.00 0.75 1SG 2360 ATOM 2360 CD2 TYR 288 −13.256 8.891 37.472 1.00 0.751SG 2361 ATOM 2361 CE1 TYR 288 −11.851 10.947 36.331 1.00 0.75 1SG 2362ATOM 2362 CE2 TYR 288 −13.433 10.177 37.932 1.00 0.75 1SG 2363 ATOM 2363CZ TYR 288 −12.727 11.210 37.357 1.00 0.75 1SG 2364 ATOM 2364 OH TYR 288−12.892 12.541 37.806 1.00 0.75 1SG 2365 ATOM 2365 C TYR 288 −11.3595.789 37.747 1.00 0.75 1SG 2366 ATOM 2366 O TYR 288 −11.402 4.576 37.8831.00 0.75 1SG 2367 ATOM 2367 N SER 289 −11.619 6.563 38.801 1.00 0.821SG 2368 ATOM 2368 CA SER 289 −11.999 5.892 40.015 1.00 0.82 1SG 2369ATOM 2369 CB SER 289 −13.366 5.176 39.903 1.00 0.82 1SG 2370 ATOM 2370OG SER 289 −14.419 6.110 39.697 1.00 0.82 1SG 2371 ATOM 2371 C SER 289−10.866 5.000 40.526 1.00 0.82 1SG 2372 ATOM 2372 O SER 289 −10.1675.513 41.394 1.00 0.82 1SG 2373 ATOM 2373 N PRO 290 −10.589 3.746 40.1491.00 0.70 1SG 2374 ATOM 2374 CA PRO 290 −9.417 3.103 40.687 1.00 0.701SG 2375 ATOM 2375 CD PRO 290 −11.645 2.745 39.980 1.00 0.70 1SG 2376ATOM 2376 CB PRO 290 −9.555 1.620 40.367 1.00 0.70 1SG 2377 ATOM 2377 CGPRO 290 −11.066 1.390 40.382 1.00 0.70 1SG 2378 ATOM 2378 C PRO 290−8.058 3.639 40.346 1.00 0.70 1SG 2379 ATOM 2379 O PRO 290 −7.164 3.50941.181 1.00 0.70 1SG 2380 ATOM 2380 N ASP 291 −7.832 4.203 39.149 1.000.49 1SG 2381 ATOM 2381 CA ASP 291 −6.492 4.648 38.902 1.00 0.49 1SG2382 ATOM 2382 CB ASP 291 −6.275 5.254 37.503 1.00 0.49 1SG 2383 ATOM2383 CG ASP 291 −4.781 5.467 37.312 1.00 0.49 1SG 2384 ATOM 2384 OD1 ASP291 −4.008 4.897 38.125 1.00 0.49 1SG 2385 ATOM 2385 OD2 ASP 291 −4.3886.192 36.358 1.00 0.49 1SG 2386 ATOM 2386 C ASP 291 −6.210 5.726 39.8861.00 0.49 1SG 2387 ATOM 2387 O ASP 291 −5.147 5.761 40.502 1.00 0.49 1SG2388 ATOM 2388 N GLU 292 −7.194 6.616 40.089 1.00 0.54 1SG 2389 ATOM2389 CA GLU 292 −6.979 7.730 40.961 1.00 0.54 1SG 2390 ATOM 2390 CB GLU292 −8.154 8.725 40.966 1.00 0.54 1SG 2391 ATOM 2391 CG GLU 292 −9.3878.283 41.756 1.00 0.54 1SG 2392 ATOM 2392 CD GLU 292 −9.233 8.844 43.1641.00 0.54 1SG 2393 ATOM 2393 OE1 GLU 292 −8.951 10.067 43.279 1.00 0.541SG 2394 ATOM 2394 OE2 GLU 292 −9.388 8.061 44.142 1.00 0.54 1SG 2395ATOM 2395 C GLU 292 −6.761 7.230 42.358 1.00 0.54 1SG 2396 ATOM 2396 OGLU 292 −6.003 7.835 43.111 1.00 0.54 1SG 2397 ATOM 2397 N HIS 293−7.466 6.158 42.774 1.00 0.58 1SG 2398 ATOM 2398 CA HIS 293 −7.299 5.65544.113 1.00 0.58 1SG 2399 ATOM 2399 ND1 HIS 293 −8.643 4.483 46.969 1.000.58 1SG 2400 ATOM 2400 CG HIS 293 −8.153 3.945 45.801 1.00 0.58 1SG2401 ATOM 2401 CB HIS 293 −8.332 4.563 44.445 1.00 0.58 1SG 2402 ATOM2402 NE2 HIS 293 −7.594 2.603 47.528 1.00 0.58 1SG 2403 ATOM 2403 CD2HIS 293 −7.514 2.796 46.160 1.00 0.58 1SG 2404 ATOM 2404 CE1 HIS 293−8.281 3.642 47.970 1.00 0.58 1SG 2405 ATOM 2405 C HIS 293 −5.952 5.02944.339 1.00 0.58 1SG 2406 ATOM 2406 O HIS 293 −5.151 5.523 45.132 1.000.58 1SG 2407 ATOM 2407 N PHE 294 −5.661 3.919 43.626 1.00 0.48 1SG 2408ATOM 2408 CA PHE 294 −4.447 3.200 43.903 1.00 0.48 1SG 2409 ATOM 2409 CBPHE 294 −4.432 1.732 43.433 1.00 0.48 1SG 2410 ATOM 2410 CG PHE 294−5.142 0.914 44.464 1.00 0.48 1SG 2411 ATOM 2411 CD1 PHE 294 −4.4540.437 45.559 1.00 0.48 1SG 2412 ATOM 2412 CD2 PHE 294 −6.485 0.63144.357 1.00 0.48 1SG 2413 ATOM 2413 CE1 PHE 294 −5.084 −0.317 46.5221.00 0.48 1SG 2414 ATOM 2414 CE2 PHE 294 −7.122 −0.124 45.317 1.00 0.481SG 2415 ATOM 2415 CZ PHE 294 −6.423 −0.601 46.401 1.00 0.48 1SG 2416ATOM 2416 C PHE 294 −3.209 3.863 43.395 1.00 0.48 1SG 2417 ATOM 2417 OPHE 294 −2.213 3.943 44.110 1.00 0.48 1SG 2418 ATOM 2418 N TRP 295−3.230 4.374 42.156 1.00 0.28 1SG 2419 ATOM 2419 CA TRP 295 −2.003 4.85941.600 1.00 0.28 1SG 2420 ATOM 2420 CB TRP 295 −2.191 5.265 40.134 1.000.28 1SG 2421 ATOM 2421 CG TRP 295 −0.922 5.301 39.329 1.00 0.28 1SG2422 ATOM 2422 CD2 TRP 295 −0.022 6.411 39.311 1.00 0.28 1SG 2423 ATOM2423 CD1 TRP 295 −0.386 4.347 38.513 1.00 0.28 1SG 2424 ATOM 2424 NE1TRP 295 0.801 4.796 37.987 1.00 0.28 1SG 2425 ATOM 2425 CE2 TRP 2951.035 6.066 38.471 1.00 0.28 1SG 2426 ATOM 2426 CE3 TRP 295 −0.076 7.61539.947 1.00 0.28 1SG 2427 ATOM 2427 CZ2 TRP 295 2.064 6.932 38.252 1.000.28 1SG 2428 ATOM 2428 CZ3 TRP 295 0.962 8.487 39.728 1.00 0.28 1SG2429 ATOM 2429 CH2 TRP 295 2.003 8.146 38.896 1.00 0.28 1SG 2430 ATOM2430 C TRP 295 −1.512 6.030 42.404 1.00 0.28 1SG 2431 ATOM 2431 O TRP295 −0.340 6.095 42.772 1.00 0.28 1SG 2432 ATOM 2432 N ALA 296 −2.4146.976 42.727 1.00 0.24 1SG 2433 ATOM 2433 CA ALA 296 −2.058 8.167 43.4511.00 0.24 1SG 2434 ATOM 2434 CB ALA 296 −3.236 9.143 43.600 1.00 0.241SG 2435 ATOM 2435 C ALA 296 −1.597 7.809 44.830 1.00 0.24 1SG 2436 ATOM2436 O ALA 296 −0.644 8.392 45.344 1.00 0.24 1SG 2437 ATOM 2437 N THR297 −2.259 6.843 45.488 1.00 0.43 1SG 2438 ATOM 2438 CA THR 297 −1.8196.524 46.815 1.00 0.43 1SG 2439 ATOM 2439 CB THR 297 −2.651 5.475 47.5061.00 0.43 1SG 2440 ATOM 2440 OG1 THR 297 −2.303 5.409 48.882 1.00 0.431SG 2441 ATOM 2441 CG2 THR 297 −2.405 4.111 46.841 1.00 0.43 1SG 2442ATOM 2442 C THR 297 −0.428 6.007 46.687 1.00 0.43 1SG 2443 ATOM 2443 OTHR 297 0.427 6.244 47.538 1.00 0.43 1SG 2444 ATOM 2444 N LEU 298 −0.1735.299 45.574 1.00 0.52 1SG 2445 ATOM 2445 CA LEU 298 1.085 4.676 45.3181.00 0.52 1SG 2446 ATOM 2446 CB LEU 298 1.073 3.910 43.975 1.00 0.52 1SG2447 ATOM 2447 CG LEU 298 2.273 2.973 43.689 1.00 0.52 1SG 2448 ATOM2448 CD2 LEU 298 3.638 3.671 43.803 1.00 0.52 1SG 2449 ATOM 2449 CD1 LEU298 2.105 2.293 42.320 1.00 0.52 1SG 2450 ATOM 2450 C LEU 298 2.1465.732 45.269 1.00 0.52 1SG 2451 ATOM 2451 O LEU 298 3.220 5.495 45.8031.00 0.52 1SG 2452 ATOM 2452 N ILE 299 1.906 6.880 44.597 1.00 0.50 1SG2453 ATOM 2453 CA ILE 299 2.867 7.961 44.500 1.00 0.50 1SG 2454 ATOM2454 CB ILE 299 2.566 8.989 43.454 1.00 0.50 1SG 2455 ATOM 2455 CG2 ILE299 1.192 9.618 43.726 1.00 0.50 1SG 2456 ATOM 2456 CG1 ILE 299 3.70910.014 43.455 1.00 0.50 1SG 2457 ATOM 2457 CD1 ILE 299 3.550 11.12942.433 1.00 0.50 1SG 2458 ATOM 2458 C ILE 299 2.999 8.745 45.774 1.000.50 1SG 2459 ATOM 2459 O ILE 299 4.057 9.297 46.075 1.00 0.50 1SG 2460ATOM 2460 N ARG 300 1.887 8.923 46.506 1.00 0.48 1SG 2461 ATOM 2461 CAARG 300 1.904 9.686 47.724 1.00 0.48 1SG 2462 ATOM 2462 CB ARG 300 0.4919.967 48.257 1.00 0.48 1SG 2463 ATOM 2463 CG ARG 300 −0.400 10.74247.288 1.00 0.48 1SG 2464 ATOM 2464 CD ARG 300 −1.824 10.933 47.810 1.000.48 1SG 2465 ATOM 2465 NE ARG 300 −2.590 11.683 46.777 1.00 0.48 1SG2466 ATOM 2466 CZ ARG 300 −3.913 11.406 46.589 1.00 0.48 1SG 2467 ATOM2467 NH1 ARG 300 −4.517 10.439 47.339 1.00 0.48 1SG 2468 ATOM 2468 NH2ARG 300 −4.630 12.094 45.654 1.00 0.48 1SG 2469 ATOM 2469 C ARG 3002.603 8.916 48.801 1.00 0.48 1SG 2470 ATOM 2470 O ARG 300 3.267 9.49349.659 1.00 0.48 1SG 2471 ATOM 2471 N VAL 301 2.417 7.584 48.814 1.000.44 1SG 2472 ATOM 2472 CA VAL 301 2.999 6.758 49.836 1.00 0.44 1SG 2473ATOM 2473 CB VAL 301 2.533 5.332 49.777 1.00 0.44 1SG 2474 ATOM 2474 CG1VAL 301 1.018 5.301 50.046 1.00 0.44 1SG 2475 ATOM 2475 CG2 VAL 3012.950 4.732 48.425 1.00 0.44 1SG 2476 ATOM 2476 C VAL 301 4.513 6.73449.824 1.00 0.44 1SG 2477 ATOM 2477 O VAL 301 5.086 6.920 50.896 1.000.44 1SG 2478 ATOM 2478 N PRO 302 5.225 6.534 48.729 1.00 0.34 1SG 2479ATOM 2479 CA PRO 302 6.645 6.372 48.778 1.00 0.34 1SG 2480 ATOM 2480 CDPRO 302 4.858 7.020 47.432 1.00 0.34 1SG 2481 ATOM 2481 CB PRO 302 7.1226.248 47.338 1.00 0.34 1SG 2482 ATOM 2482 CG PRO 302 6.145 7.168 46.6101.00 0.34 1SG 2483 ATOM 2483 C PRO 302 7.307 7.544 49.413 1.00 0.34 1SG2484 ATOM 2484 O PRO 302 6.725 8.627 49.453 1.00 0.34 1SG 2485 ATOM 2485N GLY 303 8.539 7.331 49.907 1.00 0.34 1SG 2486 ATOM 2486 CA GLY 3039.268 8.364 50.574 1.00 0.34 1SG 2487 ATOM 2487 C GLY 303 9.704 9.37549.566 1.00 0.34 1SG 2488 ATOM 2488 O GLY 303 9.720 9.117 48.363 1.000.34 1SG 2489 ATOM 2489 N ILE 304 10.082 10.567 50.070 1.00 0.46 1SG2490 ATOM 2490 CA ILE 304 10.506 11.673 49.260 1.00 0.46 1SG 2491 ATOM2491 CB ILE 304 10.109 13.004 49.843 1.00 0.46 1SG 2492 ATOM 2492 CG2ILE 304 10.714 14.090 48.939 1.00 0.46 1SG 2493 ATOM 2493 CG1 ILE 3048.592 13.155 50.047 1.00 0.46 1SG 2494 ATOM 2494 CD1 ILE 304 7.79413.319 48.759 1.00 0.46 1SG 2495 ATOM 2495 C ILE 304 12.003 11.71549.324 1.00 0.46 1SG 2496 ATOM 2496 O ILE 304 12.554 11.896 50.408 1.000.46 1SG 2497 ATOM 2497 N PRO 305 12.700 11.507 48.239 1.00 0.39 1SG2498 ATOM 2498 CA PRO 305 14.126 11.686 48.310 1.00 0.39 1SG 2499 ATOM2499 CD PRO 305 12.363 10.396 47.366 1.00 0.39 1SG 2500 ATOM 2500 CB PRO305 14.764 10.536 47.544 1.00 0.39 1SG 2501 ATOM 2501 CG PRO 305 13.65610.104 46.586 1.00 0.39 1SG 2502 ATOM 2502 C PRO 305 14.504 12.99947.708 1.00 0.39 1SG 2503 ATOM 2503 O PRO 305 13.743 13.524 46.897 1.000.39 1SG 2504 ATOM 2504 N GLY 306 15.692 13.530 48.046 1.00 0.43 1SG2505 ATOM 2505 CA GLY 306 16.109 14.745 47.415 1.00 0.43 1SG 2506 ATOM2506 C GLY 306 16.556 14.350 46.046 1.00 0.43 1SG 2507 ATOM 2507 O GLY306 17.009 13.226 45.835 1.00 0.43 1SG 2508 ATOM 2508 N GLU 307 16.46615.275 45.072 1.00 0.77 1SG 2509 ATOM 2509 CA GLU 307 16.867 14.92243.741 1.00 0.77 1SG 2510 ATOM 2510 CB GLU 307 16.819 16.076 42.730 1.000.77 1SG 2511 ATOM 2511 CG GLU 307 17.875 15.926 41.620 1.00 0.77 1SG2512 ATOM 2512 CD GLU 307 17.702 14.606 40.870 1.00 0.77 1SG 2513 ATOM2513 OE1 GLU 307 16.757 13.848 41.215 1.00 0.77 1SG 2514 ATOM 2514 OE2GLU 307 18.513 14.343 39.943 1.00 0.77 1SG 2515 ATOM 2515 C GLU 30718.290 14.486 43.758 1.00 0.77 1SG 2516 ATOM 2516 O GLU 307 18.63713.471 43.158 1.00 0.77 1SG 2517 ATOM 2517 N ILE 308 19.145 15.21744.491 1.00 0.73 1SG 2518 ATOM 2518 CA ILE 308 20.552 14.952 44.463 1.000.73 1SG 2519 ATOM 2519 CB ILE 308 21.333 15.812 45.417 1.00 0.73 1SG2520 ATOM 2520 CG2 ILE 308 21.129 17.277 44.996 1.00 0.73 1SG 2521 ATOM2521 CG1 ILE 308 20.938 15.528 46.879 1.00 0.73 1SG 2522 ATOM 2522 CD1ILE 308 19.486 15.865 47.217 1.00 0.73 1SG 2523 ATOM 2523 C ILE 30820.777 13.532 44.862 1.00 0.73 1SG 2524 ATOM 2524 O ILE 308 21.63212.848 44.302 1.00 0.73 1SG 2525 ATOM 2525 N SER 309 19.997 13.04845.840 1.00 0.54 1SG 2526 ATOM 2526 CA SER 309 20.148 11.707 46.313 1.000.54 1SG 2527 ATOM 2527 CB SER 309 19.149 11.397 47.441 1.00 0.54 1SG2528 ATOM 2528 OG SER 309 19.415 12.218 48.568 1.00 0.54 1SG 2529 ATOM2529 C SER 309 19.874 10.758 45.183 1.00 0.54 1SG 2530 ATOM 2530 O SER309 20.613 9.796 44.980 1.00 0.54 1SG 2531 ATOM 2531 N ARG 310 18.79911.011 44.411 1.00 0.63 1SG 2532 ATOM 2532 CA ARG 310 18.403 10.12143.356 1.00 0.63 1SG 2533 ATOM 2533 CB ARG 310 17.064 10.509 42.714 1.000.63 1SG 2534 ATOM 2534 CG ARG 310 16.630 9.537 41.617 1.00 0.63 1SG2535 ATOM 2535 CD ARG 310 15.295 9.903 40.978 1.00 0.63 1SG 2536 ATOM2536 NE ARG 310 14.286 9.948 42.073 1.00 0.63 1SG 2537 ATOM 2537 CZ ARG310 14.031 11.124 42.715 1.00 0.63 1SG 2538 ATOM 2538 NH1 ARG 310 14.68812.261 42.341 1.00 0.63 1SG 2539 ATOM 2539 NH2 ARG 310 13.113 11.16543.724 100 0.63 1SG 2540 ATOM 2540 C ARG 310 19.426 10.091 42.260 1.000.63 1SG 2541 ATOM 2541 O ARG 310 19.784 9.019 41.773 1.00 0.63 1SG 2542ATOM 2542 N SER 311 19.932 11.268 41.848 1.00 0.51 1SG 2543 ATOM 2543 CASER 311 20.854 11.342 40.747 1.00 0.51 1SG 2544 ATOM 2544 CB SER 31121.263 12.784 40.410 1.00 0.51 1SG 2545 ATOM 2545 OG SER 311 22.17712.792 39.322 1.00 0.51 1SG 2546 ATOM 2546 C SER 311 22.106 10.59941.110 1.00 0.51 1SG 2547 ATOM 2547 O SER 311 22.669 9.869 40.295 1.000.51 1SG 2548 ATOM 2548 N ALA 312 22.563 10.779 42.361 1.00 0.37 1SG2549 ATOM 2549 CA ALA 312 23.756 10.191 42.898 1.00 0.37 1SG 2550 ATOM2550 CB ALA 312 24.112 10.735 44.292 1.00 0.37 1SG 2551 ATOM 2551 C ALA312 23.566 8.716 43.025 1.00 0.37 1SG 2552 ATOM 2552 O ALA 312 24.5427.971 43.059 1.00 0.37 1SG 2553 ATOM 2553 N GLN 313 22.293 8.283 43.1341.00 0.51 1SG 2554 ATOM 2554 CA GLN 313 21.856 6.929 43.336 1.00 0.511SG 2555 ATOM 2555 CB GLN 313 22.276 5.881 42.273 1.00 0.51 1SG 2556ATOM 2556 CG GLN 313 23.756 5.514 42.185 1.00 0.51 1SG 2557 ATOM 2557 CDGLN 313 23.902 4.481 41.075 1.00 0.51 1SG 2558 ATOM 2558 OE1 GLN 31322.911 3.977 40.550 1.00 0.51 1SG 2559 ATOM 2559 NE2 GLN 313 25.1704.153 40.711 1.00 0.51 1SG 2560 ATOM 2560 C GLN 313 22.250 6.483 44.7021.00 0.51 1SG 2561 ATOM 2561 O GLN 313 22.790 5.395 44.896 1.00 0.51 1SG2562 ATOM 2562 N ASP 314 21.989 7.346 45.701 1.00 0.60 1SG 2563 ATOM2563 CA ASP 314 22.228 6.941 47.053 1.00 0.60 1SG 2564 ATOM 2564 CB ASP314 22.592 8.082 48.028 1.00 0.60 1SG 2565 ATOM 2565 CG ASP 314 21.4249.046 48.201 1.00 0.60 1SG 2566 ATOM 2566 OD1 ASP 314 20.468 9.00047.382 1.00 0.60 1SG 2567 ATOM 2567 OD2 ASP 314 21.479 9.853 49.167 1.000.60 1SG 2568 ATOM 2568 C ASP 314 20.947 6.319 47.507 1.00 0.60 1SG 2569ATOM 2569 O ASP 314 19.954 6.371 46.784 1.00 0.60 1SG 2570 ATOM 2570 NVAL 315 20.951 5.727 48.717 1.00 0.51 1SG 2571 ATOM 2571 CA VAL 31519.809 5.074 49.299 1.00 0.51 1SG 2572 ATOM 2572 CB VAL 315 18.810 6.01649.920 1.00 0.51 1SG 2573 ATOM 2573 CG1 VAL 315 19.493 6.728 51.099 1.000.51 1SG 2574 ATOM 2574 CG2 VAL 315 18.262 6.977 48.852 1.00 0.51 1SG2575 ATOM 2575 C VAL 315 19.136 4.225 48.266 1.00 0.51 1SG 2576 ATOM2576 O VAL 315 17.960 4.403 47.952 1.00 0.51 1SG 2577 ATOM 2577 N SER316 19.889 3.241 47.743 1.00 0.36 1SG 2578 ATOM 2578 CA SER 316 19.4472.348 46.712 1.00 0.36 1SG 2579 ATOM 2579 CB SER 316 20.540 1.359 46.2741.00 0.36 1SG 2580 ATOM 2580 OG SER 316 21.626 2.059 45.685 1.00 0.361SG 2581 ATOM 2581 C SER 316 18.298 1.546 47.226 1.00 0.36 1SG 2582 ATOM2582 O SER 316 17.455 1.087 46.457 1.00 0.36 1SG 2583 ATOM 2583 N ASP317 18.232 1.362 48.553 1.00 0.39 1SG 2584 ATOM 2584 CA ASP 317 17.2210.535 49.139 1.00 0.39 1SG 2585 ATOM 2585 CB ASP 317 17.253 0.565 50.6741.00 0.39 1SG 2586 ATOM 2586 CG ASP 317 16.355 −0.551 51.178 1.00 0.391SG 2587 ATOM 2587 OD1 ASP 317 15.778 −1.281 50.329 1.00 0.39 1SG 2588ATOM 2588 OD2 ASP 317 16.233 −0.692 52.424 1.00 0.39 1SG 2589 ATOM 2589C ASP 317 15.878 1.032 48.699 1.00 0.39 1SG 2590 ATOM 2590 O ASP 31714.971 0.236 48.461 1.00 0.39 1SG 2591 ATOM 2591 N LEU 318 15.706 2.36148.569 1.00 0.55 1SG 2592 ATOM 2592 CA LEU 318 14.416 2.859 48.184 1.000.55 1SG 2593 ATOM 2593 CB LEU 318 14.236 4.357 48.472 1.00 0.55 1SG2594 ATOM 2594 CG LEU 318 14.327 4.700 49.968 1.00 0.55 1SG 2595 ATOM2595 CD2 LEU 318 13.840 6.129 50.240 1.00 0.55 1SG 2596 ATOM 2596 CD1LEU 318 15.737 4.436 50.519 1.00 0.55 1SG 2597 ATOM 2597 C LEU 31814.227 2.649 46.712 1.00 0.55 1SG 2598 ATOM 2598 O LEU 318 14.671 3.44445.885 1.00 0.55 1SG 2599 ATOM 2599 N GLN 319 13.527 1.555 46.358 1.000.63 1SG 2600 ATOM 2600 CA GLN 319 13.270 1.181 44.996 1.00 0.63 1SG2601 ATOM 2601 CB GLN 319 12.529 −0.165 44.893 1.00 0.63 1SG 2602 ATOM2602 CG GLN 319 12.230 −0.611 43.460 1.00 0.63 1SG 2603 ATOM 2603 CD GLN319 13.522 −1.119 42.837 1.00 0.63 1SG 2604 ATOM 2604 OE1 GLN 319 13.518−1.680 41.742 1.00 0.63 1SG 2605 ATOM 2605 NE2 GLN 319 14.661 −0.92443.553 1.00 0.63 1SG 2606 ATOM 2606 C GLN 319 12.398 2.209 44.348 1.000.63 1SG 2607 ATOM 2607 O GLN 319 12.607 2.569 43.190 1.00 0.63 1SG 2608ATOM 2608 N SER 320 11.386 2.701 45.089 1.00 0.62 1SG 2609 ATOM 2609 CASER 320 10.436 3.641 44.558 1.00 0.62 1SG 2610 ATOM 2610 CB SER 3208.992 3.129 44.667 1.00 0.62 1SG 2611 ATOM 2611 OG SER 320 8.073 4.19844.507 1.00 0.62 1SG 2612 ATOM 2612 C SER 320 10.495 4.885 45.378 1.000.62 1SG 2613 ATOM 2613 O SER 320 10.399 4.833 46.603 1.00 0.62 1SG 2614ATOM 2614 N LYS 321 10.631 6.056 44.724 1.00 0.65 1SG 2615 ATOM 2615 CALYS 321 10.707 7.238 45.527 1.00 0.65 1SG 2616 ATOM 2616 CB LYS 32112.155 7.607 45.857 1.00 0.65 1SG 2617 ATOM 2617 CG LYS 321 12.864 6.59446.757 1.00 0.65 1SG 2618 ATOM 2618 CD LYS 321 14.379 6.794 46.816 1.000.65 1SG 2619 ATOM 2619 CE LYS 321 15.107 6.318 45.558 1.00 0.65 1SG2620 ATOM 2620 NZ LYS 321 14.865 7.262 44.444 1.00 0.65 1SG 2621 ATOM2621 C LYS 321 10.098 8.379 44.797 1.00 0.65 1SG 2622 ATOM 2622 O LYS321 9.982 8.361 43.578 1.00 0.65 1SG 2623 ATOM 2623 N THR 322 9.6759.423 45.533 1.00 0.68 1SG 2624 ATOM 2624 CA THR 322 9.055 10.543 44.8921.00 0.68 1SG 2625 ATOM 2625 CB THR 322 7.673 10.821 45.391 1.00 0.681SG 2626 ATOM 2626 OG1 THR 322 7.113 11.939 44.720 1.00 0.68 1SG 2627ATOM 2627 CG2 THR 322 7.722 11.039 46.907 1.00 0.68 1SG 2628 ATOM 2628 CTHR 322 9.915 11.754 45.069 1.00 0.68 1SG 2629 ATOM 2629 O THR 32210.424 12.041 46.152 1.00 0.68 1SG 2630 ATOM 2630 N ARG 323 10.10512.479 43.955 1.00 0.52 1SG 2631 ATOM 2631 CA ARG 323 10.882 13.67743.864 1.00 0.52 1SG 2632 ATOM 2632 CB ARG 323 11.670 13.645 42.553 1.000.52 1SG 2633 ATOM 2633 CG ARG 323 12.574 14.823 42.236 1.00 0.52 1SG2634 ATOM 2634 CD ARG 323 13.195 14.616 40.858 1.00 0.52 1SG 2635 ATOM2635 NE ARG 323 14.166 15.705 40.611 1.00 0.52 1SG 2636 ATOM 2636 CZ ARG323 15.162 15.503 39.703 1.00 0.52 1SG 2637 ATOM 2637 NH1 ARG 323 15.25114.302 39.066 1.00 0.52 1SG 2638 ATOM 2638 NH2 ARG 323 16.085 16.47639.456 1.00 0.52 1SG 2639 ATOM 2639 C ARG 323 9.856 14.764 43.780 1.000.52 1SG 2640 ATOM 2640 O ARG 323 9.057 14.789 42.845 1.00 0.52 1SG 2641ATOM 2641 N LEU 324 9.859 15.695 44.757 1.00 0.36 1SG 2642 ATOM 2642 CALEU 324 8.822 16.686 44.851 1.00 0.36 1SG 2643 ATOM 2643 CB LEU 3248.466 16.992 46.313 1.00 0.36 1SG 2644 ATOM 2644 CG LEU 324 7.370 18.04946.505 1.00 0.36 1SG 2645 ATOM 2645 CD2 LEU 324 7.316 18.556 47.952 1.000.36 1SG 2646 ATOM 2646 CD1 LEU 324 6.016 17.519 46.013 1.00 0.36 1SG2647 ATOM 2647 C LEU 324 9.288 17.979 44.247 1.00 0.36 1SG 2648 ATOM2648 O LEU 324 10.408 18.420 44.503 1.00 0.36 1SG 2649 ATOM 2649 N VAL325 8.424 18.615 43.419 1.00 0.61 1SG 2650 ATOM 2650 CA VAL 325 8.73119.897 42.841 1.00 0.61 1SG 2651 ATOM 2651 CB VAL 325 8.809 19.88241.343 1.00 0.61 1SG 2652 ATOM 2652 CG1 VAL 325 10.011 19.024 40.9151.00 0.61 1SG 2653 ATOM 2653 CG2 VAL 325 7.461 19.376 40.804 1.00 0.611SG 2654 ATOM 2654 C VAL 325 7.627 20.847 43.217 1.00 0.61 1SG 2655 ATOM2655 O VAL 325 6.444 20.534 43.076 1.00 0.61 1SG 2656 ATOM 2656 N LYS326 7.999 22.014 43.788 1.00 0.94 1SG 2657 ATOM 2657 CA LYS 326 7.04023.008 44.192 1.00 0.94 1SG 2658 ATOM 2658 CB LYS 326 7.544 23.90045.340 1.00 0.94 1SG 2659 ATOM 2659 CG LYS 326 8.647 24.877 44.933 1.000.94 1SG 2660 ATOM 2660 CD LYS 326 9.921 24.203 44.423 1.00 0.94 1SG2661 ATOM 2661 CE LYS 326 11.009 25.200 44.020 1.00 0.94 1SG 2662 ATOM2662 NZ LYS 326 11.532 25.887 45.224 1.00 0.94 1SG 2663 ATOM 2663 C LYS326 6.617 23.932 43.080 1.00 0.94 1SG 2664 ATOM 2664 O LYS 326 5.42924.218 42.929 1.00 0.94 1SG 2665 ATOM 2665 N TRP 327 7.571 24.424 42.2571.00 0.75 1SG 2666 ATOM 2666 CA TRP 327 7.213 25.466 41.329 1.00 0.751SG 2667 ATOM 2667 CB TRP 327 7.769 26.836 41.783 1.00 0.75 1SG 2668ATOM 2668 CG TRP 327 7.321 28.050 41.000 1.00 0.75 1SG 2669 ATOM 2669CD2 TRP 327 6.089 28.749 41.237 1.00 0.75 1SG 2670 ATOM 2670 CD1 TRP 3277.944 28.701 39.976 1.00 0.75 1SG 2671 ATOM 2671 NE1 TRP 327 7.17829.764 39.560 1.00 0.75 1SG 2672 ATOM 2672 CE2 TRP 327 6.033 29.80540.328 1.00 0.75 1SG 2673 ATOM 2673 CE3 TRP 327 5.087 28.528 42.138 1.000.75 1SG 2674 ATOM 2674 CZ2 TRP 327 4.969 30.661 40.307 1.00 0.75 1SG2675 ATOM 2675 CZ3 TRP 327 4.016 29.393 42.114 1.00 0.75 1SG 2676 ATOM2676 CH2 TRP 327 3.958 30.439 41.216 1.00 0.75 1SG 2677 ATOM 2677 C TRP327 7.752 25.136 39.967 1.00 0.75 1SG 2678 ATOM 2678 O TRP 327 8.29724.058 39.744 1.00 0.75 1SG 2679 ATOM 2679 N ASN 328 7.574 26.072 39.0101.00 0.47 1SG 2680 ATOM 2680 CA ASN 328 7.971 25.915 37.640 1.00 0.471SG 2681 ATOM 2681 CB ASN 328 7.657 27.160 36.792 1.00 0.47 1SG 2682ATOM 2682 CG ASN 328 6.152 27.381 36.784 1.00 0.47 1SG 2683 ATOM 2683OD1 ASN 328 5.543 27.582 37.834 1.00 0.47 1SG 2684 ATOM 2684 ND2 ASN 3285.538 27.357 35.570 1.00 0.47 1SG 2685 ATOM 2685 C ASN 328 9.453 25.72637.566 1.00 0.47 1SG 2686 ATOM 2686 O ASN 328 9.939 24.837 36.868 1.000.47 1SG 2687 ATOM 2687 N TYR 329 10.215 26.565 38.290 1.00 0.54 1SG2688 ATOM 2688 CA TYR 329 11.647 26.501 38.222 1.00 0.54 1SG 2689 ATOM2689 CB TYR 329 12.333 27.584 39.075 1.00 0.54 1SG 2690 ATOM 2690 CG TYR329 11.994 28.909 38.483 1.00 0.54 1SG 2691 ATOM 2691 CD1 TYR 329 10.80029.525 38.784 1.00 0.54 1SG 2692 ATOM 2692 CD2 TYR 329 12.870 29.53737.628 1.00 0.54 1SG 2693 ATOM 2693 CE1 TYR 329 10.486 30.748 38.2401.00 0.54 1SG 2694 ATOM 2694 CE2 TYR 329 12.561 30.760 37.081 1.00 0.541SG 2695 ATOM 2695 CZ TYR 329 11.367 31.368 37.387 1.00 0.54 1SG 2696ATOM 2696 OH TYR 329 11.046 32.623 36.827 1.00 0.54 1SG 2697 ATOM 2697 CTYR 329 12.109 25.172 38.728 1.00 0.54 1SG 2698 ATOM 2698 O TYR 32912.980 24.540 38.132 1.00 0.54 1SG 2699 ATOM 2699 N TYR 330 11.52124.714 39.845 1.00 0.71 1SG 2700 ATOM 2700 CA TYR 330 11.921 23.48540.467 1.00 0.71 1SG 2701 ATOM 2701 CB TYR 330 11.118 23.248 41.761 1.000.71 1SG 2702 ATOM 2702 CG TYR 330 11.793 22.260 42.651 1.00 0.71 1SG2703 ATOM 2703 CD1 TYR 330 11.668 20.909 42.446 1.00 0.71 1SG 2704 ATOM2704 CD2 TYR 330 12.543 22.698 43.719 1.00 0.71 1SG 2705 ATOM 2705 CE1TYR 330 12.287 20.008 43.282 1.00 0.71 1SG 2706 ATOM 2706 CE2 TYR 33013.165 21.806 44.560 1.00 0.71 1SG 2707 ATOM 2707 CZ TYR 330 13.03620.456 44.343 1.00 0.71 1SG 2708 ATOM 2708 OH TYR 330 13.672 19.53545.202 1.00 0.71 1SG 2709 ATOM 2709 C TYR 330 11.635 22.372 39.500 1.000.71 1SG 2710 ATOM 2710 O TYR 330 12.468 21.496 39.280 1.00 0.71 1SG2711 ATOM 2711 N GLU 331 10.456 22.393 38.854 1.00 0.65 1SG 2712 ATOM2712 CA GLU 331 10.125 21.330 37.948 1.00 0.65 1SG 2713 ATOM 2713 CB GLU331 8.787 21.559 37.224 1.00 0.65 1SG 2714 ATOM 2714 CG GLU 331 7.54321.310 38.074 1.00 0.65 1SG 2715 ATOM 2715 CD GLU 331 7.171 19.84437.907 1.00 0.65 1SG 2716 ATOM 2716 OE1 GLU 331 7.974 19.099 37.284 1.000.65 1SG 2717 ATOM 2717 OE2 GLU 331 6.081 19.449 38.399 1.00 0.65 1SG2718 ATOM 2718 C GLU 331 11.167 21.289 36.877 1.00 0.65 1SG 2719 ATOM2719 O GLU 331 11.716 20.233 36.562 1.00 0.65 1SG 2720 ATOM 2720 N GLY332 11.482 22.469 36.320 1.00 0.53 1SG 2721 ATOM 2721 CA GLY 332 12.39222.596 35.223 1.00 0.53 1SG 2722 ATOM 2722 C GLY 332 13.799 22.27435.610 1.00 0.53 1SG 2723 ATOM 2723 O GLY 332 14.617 22.039 34.729 1.000.53 1SG 2724 ATOM 2724 N PHE 333 14.170 22.406 36.897 1.00 0.49 1SG2725 ATOM 2725 CA PHE 333 15.489 22.001 37.313 1.00 0.49 1SG 2726 ATOM2726 CB PHE 333 15.910 22.632 38.650 1.00 0.49 1SG 2727 ATOM 2727 CG PHE333 17.257 22.088 38.979 1.00 0.49 1SG 2728 ATOM 2728 CD1 PHE 333 18.39422.638 38.434 1.00 0.49 1SG 2729 ATOM 2729 CD2 PHE 333 17.379 21.01939.837 1.00 0.49 1SG 2730 ATOM 2730 CE1 PHE 333 19.634 22.129 38.7421.00 0.49 1SG 2731 ATOM 2731 CE2 PHE 333 18.616 20.506 40.149 1.00 0.491SG 2732 ATOM 2732 CZ PHE 333 19.747 21.062 39.601 1.00 0.49 1SG 2733ATOM 2733 C PHE 333 15.548 20.516 37.498 1.00 0.49 1SG 2734 ATOM 2734 OPHE 333 16.521 19.852 37.136 1.00 0.49 1SG 2735 ATOM 2735 N PHE 33414.492 19.970 38.123 1.00 0.49 1SG 2736 ATOM 2736 CA PHE 334 14.45218.584 38.468 1.00 0.49 1SG 2737 ATOM 2737 CB PHE 334 13.520 18.32939.664 1.00 0.49 1SG 2738 ATOM 2738 CG PHE 334 14.246 18.963 40.813 1.000.49 1SG 2739 ATOM 2739 CD1 PHE 334 14.187 20.318 41.029 1.00 0.49 1SG2740 ATOM 2740 CD2 PHE 334 15.010 18.218 41.678 1.00 0.49 1SG 2741 ATOM2741 CE1 PHE 334 14.851 20.922 42.068 1.00 0.49 1SG 2742 ATOM 2742 CE2PHE 334 15.681 18.806 42.725 1.00 0.49 1SG 2743 ATOM 2743 CZ PHE 33415.603 20.162 42.927 1.00 0.49 1SG 2744 ATOM 2744 C PHE 334 14.15217.704 37.288 1.00 0.49 1SG 2745 ATOM 2745 O PHE 334 14.634 16.57237.234 1.00 0.49 1SG 2746 ATOM 2746 N TYR 335 13.345 18.170 36.311 1.000.74 1SG 2747 ATOM 2747 CA TYR 335 13.152 17.318 35.165 1.00 0.74 1SG2748 ATOM 2748 CB TYR 335 12.139 17.812 34.070 1.00 0.74 1SG 2749 ATOM2749 CG TYR 335 12.720 18.911 33.246 1.00 0.74 1SG 2750 ATOM 2750 CD1TYR 335 13.619 18.625 32.242 1.00 0.74 1SG 2751 ATOM 2751 CD2 TYR 33512.385 20.226 33.463 1.00 0.74 1SG 2752 ATOM 2752 CE1 TYR 335 14.20019.611 31.492 1.00 0.74 1SG 2753 ATOM 2753 CE2 TYR 335 12.959 21.21932.703 1.00 0.74 1SG 2754 ATOM 2754 CZ TYR 335 13.873 20.922 31.730 1.000.74 1SG 2755 ATOM 2755 OH TYR 335 14.458 21.953 30.964 1.00 0.74 1SG2756 ATOM 2756 C TYR 335 14.500 17.045 34.542 1.00 0.74 1SG 2757 ATOM2757 O TYR 335 14.796 15.874 34.313 1.00 0.74 1SG 2758 ATOM 2758 N PRO336 15.382 18.003 34.257 1.00 0.98 1SG 2759 ATOM 2759 CA PRO 336 16.67617.722 33.742 1.00 0.98 1SG 2760 ATOM 2760 CD PRO 336 15.314 19.38834.642 1.00 0.98 1SG 2761 ATOM 2761 CB PRO 336 17.274 19.049 33.300 1.000.98 1SG 2762 ATOM 2762 CG PRO 336 16.678 20.016 34.323 1.00 0.98 1SG2763 ATOM 2763 C PRO 336 17.312 17.273 35.003 1.00 0.98 1SG 2764 ATOM2764 O PRO 336 16.705 17.388 36.060 1.00 0.98 1SG 2765 ATOM 2765 N SER337 18.543 16.798 34.947 1.00 0.99 1SG 2766 ATOM 2766 CA SER 337 19.16116.193 36.083 1.00 0.99 1SG 2767 ATOM 2767 CB SER 337 18.967 16.87837.457 1.00 0.99 1SG 2768 ATOM 2768 OG SER 337 19.563 18.166 37.449 1.000.99 1SG 2769 ATOM 2769 C SER 337 18.624 14.798 36.117 1.00 0.99 1SG2770 ATOM 2770 O SER 337 19.385 13.839 36.205 1.00 0.99 1SG 2771 ATOM2771 N CYS 338 17.287 14.650 36.033 1.00 0.78 1SG 2772 ATOM 2772 CA CYS338 16.672 13.355 35.977 1.00 0.78 1SG 2773 ATOM 2773 CB CYS 338 15.18713.376 36.362 1.00 0.78 1SG 2774 ATOM 2774 SG CYS 338 14.449 11.72136.278 1.00 0.78 1SG 2775 ATOM 2775 C CYS 338 16.734 12.843 34.568 1.000.78 1SG 2776 ATOM 2776 O CYS 338 16.742 11.633 34.346 1.00 0.78 1SG2777 ATOM 2777 N THR 339 16.751 13.768 33.585 1.00 0.49 1SG 2778 ATOM2778 CA THR 339 16.798 13.441 32.181 1.00 0.49 1SG 2779 ATOM 2779 CB THR339 17.706 12.278 31.868 1.00 0.49 1SG 2780 ATOM 2780 OG1 THR 339 19.00212.536 32.387 1.00 0.49 1SG 2781 ATOM 2781 CG2 THR 339 17.814 12.10930.342 1.00 0.49 1SG 2782 ATOM 2782 C THR 339 15.399 13.156 31.706 1.000.49 1SG 2783 ATOM 2783 O THR 339 15.149 12.236 30.928 1.00 0.49 1SG2784 ATOM 2784 N GLY 340 14.433 13.972 32.170 1.00 0.49 1SG 2785 ATOM2785 CA GLY 340 13.071 13.823 31.743 1.00 0.49 1SG 2786 ATOM 2786 C GLY340 12.777 14.970 30.833 1.00 0.49 1SG 2787 ATOM 2787 O GLY 340 13.44116.004 30.890 1.00 0.49 1SG 2788 ATOM 2788 N SER 341 11.753 14.81529.972 1.00 0.74 1SG 2789 ATOM 2789 CA SER 341 11.416 15.845 29.032 1.000.74 1SG 2790 ATOM 2790 CB SER 341 10.206 15.503 28.145 1.00 0.74 1SG2791 ATOM 2791 OG SER 341 9.033 15.398 28.939 1.00 0.74 1SG 2792 ATOM2792 C SER 341 11.092 17.093 29.786 1.00 0.74 1SG 2793 ATOM 2793 O SER341 10.287 17.092 30.717 1.00 0.74 1SG 2794 ATOM 2794 N HIS 342 11.76018.181 29.359 1.00 0.91 1SG 2795 ATOM 2795 CA HIS 342 11.754 19.53129.851 1.00 0.91 1SG 2796 ATOM 2796 ND1 HIS 342 11.949 21.084 26.7631.00 0.91 1SG 2797 ATOM 2797 CG HIS 342 12.696 20.255 27.570 1.00 0.911SG 2798 ATOM 2798 CB HIS 342 12.780 20.379 29.066 1.00 0.91 1SG 2799ATOM 2799 NE2 HIS 342 12.937 19.612 25.420 1.00 0.91 1SG 2800 ATOM 2800CD2 HIS 342 13.293 19.362 26.734 1.00 0.91 1SG 2801 ATOM 2801 CE1 HIS342 12.129 20.655 25.488 1.00 0.91 1SG 2802 ATOM 2802 C HIS 342 10.46520.243 29.602 1.00 0.91 1SG 2803 ATOM 2803 O HIS 342 9.930 20.907 30.4891.00 0.91 1SG 2804 ATOM 2804 N LEU 343 9.954 20.107 28.369 1.00 0.87 1SG2805 ATOM 2805 CA LEU 343 8.903 20.920 27.840 1.00 0.87 1SG 2806 ATOM2806 CB LEU 343 8.596 20.592 26.370 1.00 0.87 1SG 2807 ATOM 2807 CG LEU343 7.494 21.481 25.786 1.00 0.87 1SG 2808 ATOM 2808 CD2 LEU 343 7.01020.972 24.421 1.00 0.87 1SG 2809 ATOM 2809 CD1 LEU 343 7.968 22.93925.754 1.00 0.87 1SG 2810 ATOM 2810 C LEU 343 7.632 20.770 28.599 1.000.87 1SG 2811 ATOM 2811 O LEU 343 7.399 19.775 29.282 1.00 0.87 1SG 2812ATOM 2812 N ARG 344 6.775 21.808 28.502 1.00 0.69 1SG 2813 ATOM 2813 CAARG 344 5.501 21.758 29.147 1.00 0.69 1SG 2814 ATOM 2814 CB ARG 3445.526 22.400 30.546 1.00 0.69 1SG 2815 ATOM 2815 CG ARG 344 4.230 22.24431.339 1.00 0.69 1SG 2816 ATOM 2816 CD ARG 344 4.477 22.156 32.848 1.000.69 1SG 2817 ATOM 2817 NE ARG 344 5.820 22.745 33.115 1.00 0.69 1SG2818 ATOM 2818 CZ ARG 344 6.523 22.369 34.224 1.00 0.69 1SG 2819 ATOM2819 NH1 ARG 344 6.004 21.445 35.083 1.00 0.69 1SG 2820 ATOM 2820 NH2ARG 344 7.741 22.929 34.481 1.00 0.69 1SG 2821 ATOM 2821 C ARG 344 4.52122.458 28.266 1.00 0.69 1SG 2822 ATOM 2822 O ARG 344 4.818 23.502 27.6891.00 0.69 1SG 2823 ATOM 2823 N SER 345 3.323 21.868 28.107 1.00 0.58 1SG2824 ATOM 2824 CA SER 345 2.322 22.466 27.277 1.00 0.58 1SG 2825 ATOM2825 CB SER 345 1.793 21.535 26.176 1.00 0.58 1SG 2826 ATOM 2826 OG SER345 0.809 22.204 25.400 1.00 0.58 1SG 2827 ATOM 2827 C SER 345 1.17622.817 28.155 1.00 0.58 1SG 2828 ATOM 2828 O SER 345 0.730 22.004 28.9571.00 0.58 1SG 2829 ATOM 2829 N VAL 346 0.669 24.050 28.007 1.00 0.61 1SG2830 ATOM 2830 CA VAL 346 −0.410 24.563 28.795 1.00 0.61 1SG 2831 ATOM2831 CB VAL 346 −1.783 24.091 28.383 1.00 0.61 1SG 2832 ATOM 2832 CG1VAL 346 −2.035 24.553 26.938 1.00 0.61 1SG 2833 ATOM 2833 CG2 VAL 346−1.919 22.576 28.598 1.00 0.61 1SG 2834 ATOM 2834 C VAL 346 −0.19024.242 30.238 1.00 0.61 1SG 2835 ATOM 2835 O VAL 346 −1.135 23.93730.964 1.00 0.61 1SG 2836 ATOM 2836 N CYS 347 1.080 24.325 30.686 1.000.63 1SG 2837 ATOM 2837 CA CYS 347 1.418 24.150 32.071 1.00 0.63 1SG2838 ATOM 2838 CB CYS 347 0.426 24.893 32.998 1.00 0.63 1SG 2839 ATOM2839 SG CYS 347 0.779 24.769 34.779 1.00 0.63 1SG 2840 ATOM 2840 C CYS347 1.473 22.696 32.451 1.00 0.63 1SG 2841 ATOM 2841 O CYS 347 1.77322.369 33.596 1.00 0.63 1SG 2842 ATOM 2842 N ILE 348 1.232 21.758 31.5161.00 0.61 1SG 2843 ATOM 2843 CA ILE 348 1.328 20.382 31.925 1.00 0.611SG 2844 ATOM 2844 CB ILE 348 0.217 19.503 31.461 1.00 0.61 1SG 2845ATOM 2845 CG2 ILE 348 0.177 19.509 29.929 1.00 0.61 1SG 2846 ATOM 2846CG1 ILE 348 0.421 18.109 32.064 1.00 0.61 1SG 2847 ATOM 2847 CD1 ILE 348−0.756 17.182 31.815 1.00 0.61 1SG 2848 ATOM 2848 C ILE 348 2.578 19.79931.355 1.00 0.61 1SG 2849 ATOM 2849 O ILE 348 2.910 20.041 30.198 1.000.61 1SG 2850 ATOM 2850 N TYR 349 3.325 19.008 32.154 1.00 0.56 1SG 2851ATOM 2851 CA TYR 349 4.531 18.482 31.585 1.00 0.56 1SG 2852 ATOM 2852 CBTYR 349 5.785 18.539 32.479 1.00 0.56 1SG 2853 ATOM 2853 CG TYR 3495.590 17.812 33.759 1.00 0.56 1SG 2854 ATOM 2854 CD1 TYR 349 5.66816.441 33.814 1.00 0.56 1SG 2855 ATOM 2855 CD2 TYR 349 5.354 18.51934.915 1.00 0.56 1SG 2856 ATOM 2856 CE1 TYR 349 5.503 15.787 35.010 1.000.56 1SG 2857 ATOM 2857 CE2 TYR 349 5.189 17.870 36.114 1.00 0.56 1SG2858 ATOM 2858 CZ TYR 349 5.264 16.500 36.159 1.00 0.56 1SG 2859 ATOM2859 OH TYR 349 5.100 15.826 37.385 1.00 0.56 1SG 2860 ATOM 2860 C TYR349 4.321 17.104 31.056 1.00 0.56 1SG 2861 ATOM 2861 O TYR 349 3.27516.486 31.251 1.00 0.56 1SG 2862 ATOM 2862 N GLY 350 5.353 16.607 30.3461.00 0.48 1SG 2863 ATOM 2863 CA GLY 350 5.313 15.359 29.647 1.00 0.481SG 2864 ATOM 2864 C GLY 350 4.955 14.248 30.577 1.00 0.48 1SG 2865 ATOM2865 O GLY 350 5.528 14.095 31.655 1.00 0.48 1SG 2866 ATOM 2866 N ALA351 3.984 13.428 30.135 1.00 0.41 1SG 2867 ATOM 2867 CA ALA 351 3.54612.259 30.838 1.00 0.41 1SG 2868 ATOM 2868 CB ALA 351 4.669 11.22631.041 1.00 0.41 1SG 2869 ATOM 2869 C ALA 351 3.005 12.624 32.182 1.000.41 1SG 2870 ATOM 2870 O ALA 351 2.831 11.752 33.031 1.00 0.41 1SG 2871ATOM 2871 N ALA 352 2.686 13.910 32.417 1.00 0.46 1SG 2872 ATOM 2872 CAALA 352 2.167 14.261 33.710 1.00 0.46 1SG 2873 ATOM 2873 CB ALA 3521.962 15.773 33.905 1.00 0.46 1SG 2874 ATOM 2874 C ALA 352 0.833 13.60233.843 1.00 0.46 1SG 2875 ATOM 2875 O ALA 352 0.070 13.552 32.879 1.000.46 1SG 2876 ATOM 2876 N GLU 353 0.505 13.059 35.038 1.00 0.63 1SG 2877ATOM 2877 CA GLU 353 −0.765 12.395 35.095 1.00 0.63 1SG 2878 ATOM 2878CB GLU 353 −0.720 10.934 34.646 1.00 0.63 1SG 2879 ATOM 2879 CG GLU 3530.193 10.076 35.522 1.00 0.63 1SG 2880 ATOM 2880 CD GLU 353 −0.164 8.60935.319 1.00 0.63 1SG 2881 ATOM 2881 OE1 GLU 353 −1.291 8.216 35.725 1.000.63 1SG 2882 ATOM 2882 OE2 GLU 353 0.674 7.867 34.741 1.00 0.63 1SG2883 ATOM 2883 C GLU 353 −1.313 12.333 36.482 1.00 0.63 1SG 2884 ATOM2884 O GLU 353 −0.598 12.490 37.471 1.00 0.63 1SG 2885 ATOM 2885 N LEU354 −2.636 12.059 36.535 1.00 0.83 1SG 2886 ATOM 2886 CA LEU 354 −3.46011.929 37.703 1.00 0.83 1SG 2887 ATOM 2887 CB LEU 354 −2.724 11.65739.028 1.00 0.83 1SG 2888 ATOM 2888 CG LEU 354 −2.232 10.202 39.156 1.000.83 1SG 2889 ATOM 2889 CD2 LEU 354 −1.883 9.850 40.609 1.00 0.83 1SG2890 ATOM 2890 CD1 LEU 354 −1.107 9.884 38.161 1.00 0.83 1SG 2891 ATOM2891 C LEU 354 −4.254 13.177 37.833 1.00 0.83 1SG 2892 ATOM 2892 O LEU354 −4.439 13.914 36.866 1.00 0.83 1SG 2893 ATOM 2893 N ARG 355 −4.77613.443 39.038 1.00 1.04 1SG 2894 ATOM 2894 CA ARG 355 −5.491 14.66939.170 1.00 1.04 1SG 2895 ATOM 2895 CB ARG 355 −6.139 14.882 40.553 1.001.04 1SG 2896 ATOM 2896 CG ARG 355 −5.164 14.965 41.730 1.00 1.04 1SG2897 ATOM 2897 CD ARG 355 −5.872 15.227 43.064 1.00 1.04 1SG 2898 ATOM2898 NE ARG 355 −4.834 15.342 44.127 1.00 1.04 1SG 2899 ATOM 2899 CZ ARG355 −5.210 15.604 45.413 1.00 1.04 1SG 2900 ATOM 2900 NH1 ARG 355 −6.53315.729 45.724 1.00 1.04 1SG 2901 ATOM 2901 NH2 ARG 355 −4.265 15.74146.388 1.00 1.04 1SG 2902 ATOM 2902 C ARG 355 −4.463 15.723 38.968 1.001.04 1SG 2903 ATOM 2903 O ARG 355 −4.748 16.805 38.459 1.00 1.04 1SG2904 ATOM 2904 N TRP 356 −3.214 15.395 39.353 1.00 1.11 1SG 2905 ATOM2905 CA TRP 356 −2.136 16.327 39.278 1.00 1.11 1SG 2906 ATOM 2906 CB TRP356 −1.446 16.612 40.623 1.00 1.11 1SG 2907 ATOM 2907 CG TRP 356 −1.36715.454 41.588 1.00 1.11 1SG 2908 ATOM 2908 CD2 TRP 356 −0.729 14.19741.325 1.00 1.11 1SG 2909 ATOM 2909 CD1 TRP 356 −1.915 15.355 42.8331.00 1.11 1SG 2910 ATOM 2910 NE1 TRP 356 −1.624 14.130 43.380 1.00 1.111SG 2911 ATOM 2911 CE2 TRP 356 −0.901 13.403 42.460 1.00 1.11 1SG 2912ATOM 2912 CE3 TRP 356 −0.071 13.736 40.225 1.00 1.11 1SG 2913 ATOM 2913CZ2 TRP 356 −0.406 12.133 42.514 1.00 1.11 1SG 2914 ATOM 2914 CZ3 TRP356 0.444 12.462 40.291 1.00 1.11 1SG 2915 ATOM 2915 CH2 TRP 356 0.28311.678 41.413 1.00 1.11 1SG 2916 ATOM 2916 C TRP 356 −1.097 15.92238.301 1.00 1.11 1SG 2917 ATOM 2917 O TRP 356 −1.224 14.918 37.612 1.001.11 1SG 2918 ATOM 2918 N LEU 357 −0.032 16.743 38.208 1.00 0.94 1SG2919 ATOM 2919 CA LEU 357 1.022 16.530 37.262 1.00 0.94 1SG 2920 ATOM2920 CB LEU 357 1.671 17.834 36.770 1.00 0.94 1SG 2921 ATOM 2921 CG LEU357 0.700 18.770 36.028 1.00 0.94 1SG 2922 ATOM 2922 CD2 LEU 357 1.45019.924 35.342 1.00 0.94 1SG 2923 ATOM 2923 CD1 LEU 357 −0.420 19.25836.961 1.00 0.94 1SG 2924 ATOM 2924 C LEU 357 2.111 15.724 37.886 1.000.94 1SG 2925 ATOM 2925 O LEU 357 2.909 16.249 38.661 1.00 0.94 1SG 2926ATOM 2926 N ILE 358 2.157 14.419 37.559 1.00 0.94 1SG 2927 ATOM 2927 CAILE 358 3.246 13.590 37.977 1.00 0.94 1SG 2928 ATOM 2928 CB ILE 3582.869 12.295 38.630 1.00 0.94 1SG 2929 ATOM 2929 CG2 ILE 358 1.94511.490 37.701 1.00 0.94 1SG 2930 ATOM 2930 CG1 ILE 358 4.168 11.56738.996 1.00 0.94 1SG 2931 ATOM 2931 CD1 ILE 358 3.936 10.227 39.673 1.000.94 1SG 2932 ATOM 2932 C ILE 358 3.961 13.192 36.737 1.00 0.94 1SG 2933ATOM 2933 O ILE 358 3.331 12.823 35.746 1.00 0.94 1SG 2934 ATOM 2934 NLYS 359 5.301 13.256 36.745 1.00 1.15 1SG 2935 ATOM 2935 CA LYS 3595.955 12.856 35.538 1.00 1.15 1SG 2936 ATOM 2936 CB LYS 359 7.333 13.49235.273 1.00 1.15 1SG 2937 ATOM 2937 CG LYS 359 8.540 12.600 35.595 1.001.15 1SG 2938 ATOM 2938 CD LYS 359 8.847 11.564 34.511 1.00 1.15 1SG2939 ATOM 2939 CE LYS 359 9.356 12.188 33.210 1.00 1.15 1SG 2940 ATOM2940 NZ LYS 359 9.634 11.131 32.212 1.00 1.15 1SG 2941 ATOM 2941 C LYS359 6.165 11.415 35.723 1.00 1.15 1SG 2942 ATOM 2942 O LYS 359 6.66110.981 36.766 1.00 1.15 1SG 2943 ATOM 2943 N ASP 360 5.778 10.627 34.7141.00 1.09 1SG 2944 ATOM 2944 CA ASP 360 5.883 9.249 35.009 1.00 1.09 1SG2945 ATOM 2945 CB ASP 360 4.844 8.838 36.068 1.00 1.09 1SG 2946 ATOM2946 CG ASP 360 3.447 9.122 35.548 1.00 1.09 1SG 2947 ATOM 2947 OD1 ASP360 3.319 9.698 34.436 1.00 1.09 1SG 2948 ATOM 2948 OD2 ASP 360 2.4838.772 36.275 1.00 1.09 1SG 2949 ATOM 2949 C ASP 360 5.665 8.435 33.7871.00 1.09 1SG 2950 ATOM 2950 O ASP 360 5.719 8.912 32.655 1.00 1.09 1SG2951 ATOM 2951 N GLY 361 5.431 7.142 34.050 1.00 0.86 1SG 2952 ATOM 2952CA GLY 361 5.160 6.117 33.101 1.00 0.86 1SG 2953 ATOM 2953 C GLY 3614.127 5.329 33.817 1.00 0.86 1SG 2954 ATOM 2954 O GLY 361 3.333 5.90734.559 1.00 0.86 1SG 2955 ATOM 2955 N HIS 362 4.073 4.003 33.616 1.000.86 1SG 2956 ATOM 2956 CA HIS 362 3.177 3.315 34.487 1.00 0.86 1SG 2957ATOM 2957 ND1 HIS 362 2.564 0.872 36.580 1.00 0.86 1SG 2958 ATOM 2958 CGHIS 362 2.194 1.160 35.286 1.00 0.86 1SG 2959 ATOM 2959 CB HIS 362 3.1111.796 34.282 1.00 0.86 1SG 2960 ATOM 2960 NE2 HIS 362 0.438 0.256 36.3771.00 0.86 1SG 2961 ATOM 2961 CD2 HIS 362 0.893 0.776 35.178 1.00 0.861SG 2962 ATOM 2962 CE1 HIS 362 1.476 0.334 37.188 1.00 0.86 1SG 2963ATOM 2963 C HIS 362 3.774 3.526 35.830 1.00 0.86 1SG 2964 ATOM 2964 OHIS 362 3.080 3.769 36.815 1.00 0.86 1SG 2965 ATOM 2965 N TRP 363 5.1163.449 35.875 1.00 1.03 1SG 2966 ATOM 2966 CA TRP 363 5.820 3.644 37.0981.00 1.03 1SG 2967 ATOM 2967 CB TRP 363 6.586 2.385 37.535 1.00 1.03 1SG2968 ATOM 2968 CG TRP 363 7.074 1.566 36.365 1.00 1.03 1SG 2969 ATOM2969 CD2 TRP 363 8.022 1.993 35.375 1.00 1.03 1SG 2970 ATOM 2970 CD1 TRP363 6.640 0.333 35.974 1.00 1.03 1SG 2971 ATOM 2971 NE1 TRP 363 7.264−0.038 34.809 1.00 1.03 1SG 2972 ATOM 2972 CE2 TRP 363 8.113 0.97734.427 1.00 1.03 1SG 2973 ATOM 2973 CE3 TRP 363 8.748 3.143 35.251 1.001.03 1SG 2974 ATOM 2974 CZ2 TRP 363 8.930 1.098 33.344 1.00 1.03 1SG2975 ATOM 2975 CZ3 TRP 363 9.585 3.258 34.167 1.00 1.03 1SG 2976 ATOM2976 CH2 TRP 363 9.673 2.253 33.230 1.00 1.03 1SG 2977 ATOM 2977 C TRP363 6.788 4.782 36.999 1.00 1.03 1SG 2978 ATOM 2978 O TRP 363 7.9444.632 37.393 1.00 1.03 1SG 2979 ATOM 2979 N PHE 364 6.348 5.966 36.5081.00 0.94 1SG 2980 ATOM 2980 CA PHE 364 7.163 7.136 36.591 1.00 0.94 1SG2981 ATOM 2981 CB PHE 364 7.795 7.297 37.981 1.00 0.94 1SG 2982 ATOM2982 CG PHE 364 6.713 6.961 38.956 1.00 0.94 1SG 2983 ATOM 2983 CD1 PHE364 5.591 7.737 39.090 1.00 0.94 1SG 2984 ATOM 2984 CD2 PHE 364 6.8225.830 39.734 1.00 0.94 1SG 2985 ATOM 2985 CE1 PHE 364 4.621 7.385 40.0011.00 0.94 1SG 2986 ATOM 2986 CE2 PHE 364 5.856 5.474 40.643 1.00 0.941SG 2987 ATOM 2987 CZ PHE 364 4.743 6.261 40.779 1.00 0.94 1SG 2988 ATOM2988 C PHE 364 8.210 6.980 35.556 1.00 0.94 1SG 2989 ATOM 2989 O PHE 3647.948 6.575 34.426 1.00 0.94 1SG 2990 ATOM 2990 N ALA 365 9.449 7.31135.922 1.00 0.53 1SG 2991 ATOM 2991 CA ALA 365 10.498 7.093 34.988 1.000.53 1SG 2992 ATOM 2992 CB ALA 365 11.307 8.359 34.660 1.00 0.53 1SG2993 ATOM 2993 C ALA 365 11.429 6.161 35.673 1.00 0.53 1SG 2994 ATOM2994 O ALA 365 11.439 6.065 36.899 1.00 0.53 1SG 2995 ATOM 2995 N ASN366 12.217 5.418 34.885 1.00 0.54 1SG 2996 ATOM 2996 CA ASN 366 13.1634.540 35.492 1.00 0.54 1SG 2997 ATOM 2997 CB ASN 366 13.365 3.240 34.6891.00 0.54 1SG 2998 ATOM 2998 CG ASN 366 14.043 2.205 35.563 1.00 0.541SG 2999 ATOM 2999 OD1 ASN 366 14.702 2.552 36.539 1.00 0.54 1SG 3000ATOM 3000 ND2 ASN 366 13.881 0.902 35.209 1.00 0.54 1SG 3001 ATOM 3001 CASN 366 14.451 5.299 35.490 1.00 0.54 1SG 3002 ATOM 3002 O ASN 36614.996 5.609 34.433 1.00 0.54 1SG 3003 ATOM 3003 N LYS 367 14.954 5.66036.684 1.00 0.78 1SG 3004 ATOM 3004 CA LYS 367 16.188 6.388 36.738 1.000.78 1SG 3005 ATOM 3005 CB LYS 367 16.081 7.690 37.551 1.00 0.78 1SG3006 ATOM 3006 CG LYS 367 17.170 8.714 37.228 1.00 0.78 1SG 3007 ATOM3007 CD LYS 367 18.588 8.217 37.496 1.00 0.78 1SG 3008 ATOM 3008 CE LYS367 19.673 9.215 37.088 1.00 0.78 1SG 3009 ATOM 3009 NZ LYS 367 19.64210.392 37.985 1.00 0.78 1SG 3010 ATOM 3010 C LYS 367 17.145 5.479 37.4271.00 0.78 1SG 3011 ATOM 3011 O LYS 367 16.936 5.118 38.585 1.00 0.78 1SG3012 ATOM 3012 N PHE 368 18.239 5.086 36.738 1.00 0.66 1SG 3013 ATOM3013 CA PHE 368 19.108 4.065 37.260 1.00 0.66 1SG 3014 ATOM 3014 CB PHE368 19.991 4.498 38.448 1.00 0.66 1SG 3015 ATOM 3015 CG PHE 368 21.0945.347 37.911 1.00 0.66 1SG 3016 ATOM 3016 CD1 PHE 368 22.177 4.76737.289 1.00 0.66 1SG 3017 ATOM 3017 CD2 PHE 368 21.062 6.716 38.038 1.000.66 1SG 3018 ATOM 3018 CE1 PHE 368 23.202 5.540 36.793 1.00 0.66 1SG3019 ATOM 3019 CE2 PHE 368 22.082 7.495 37.544 1.00 0.66 1SG 3020 ATOM3020 CZ PHE 368 23.155 6.907 36.919 1.00 0.66 1SG 3021 ATOM 3021 C PHE368 18.258 2.897 37.666 1.00 0.66 1SG 3022 ATOM 3022 O PHE 368 17.1102.781 37.260 1.00 0.66 1SG 3023 ATOM 3023 N ASP 369 18.791 1.969 38.4691.00 0.54 1SG 3024 ATOM 3024 CA ASP 369 18.039 0.802 38.839 1.00 0.541SG 3025 ATOM 3025 CB ASP 369 18.792 −0.076 39.857 1.00 0.54 1SG 3026ATOM 3026 CG ASP 369 18.106 −1.433 39.939 1.00 0.54 1SG 3027 ATOM 3027OD1 ASP 369 17.148 −1.668 39.156 1.00 0.54 1SG 3028 ATOM 3028 OD2 ASP369 18.538 −2.258 40.788 1.00 0.54 1SG 3029 ATOM 3029 C ASP 369 16.7441.225 39.469 1.00 0.54 1SG 3030 ATOM 3030 O ASP 369 15.794 0.447 39.5201.00 0.54 1SG 3031 ATOM 3031 N SER 370 16.671 2.478 39.967 1.00 0.65 1SG3032 ATOM 3032 CA SER 370 15.473 2.968 40.596 1.00 0.65 1SG 3033 ATOM3033 CB SER 370 15.650 4.341 41.264 1.00 0.65 1SG 3034 ATOM 3034 OG SER370 14.432 4.756 41.863 1.00 0.65 1SG 3035 ATOM 3035 C SER 370 14.4473.109 39.530 1.00 0.65 1SG 3036 ATOM 3036 O SER 370 14.283 4.165 38.9231.00 0.65 1SG 3037 ATOM 3037 N LYS 371 13.711 2.011 39.315 1.00 0.66 1SG3038 ATOM 3038 CA LYS 371 12.712 1.923 38.310 1.00 0.66 1SG 3039 ATOM3039 CB LYS 371 12.156 0.489 38.201 1.00 0.66 1SG 3040 ATOM 3040 CG LYS371 11.074 0.287 37.144 1.00 0.66 1SG 3041 ATOM 3041 CD LYS 371 9.7350.918 37.518 1.00 0.66 1SG 3042 ATOM 3042 CE LYS 371 9.064 0.212 38.6971.00 0.66 1SG 3043 ATOM 3043 NZ LYS 371 8.954 −1.239 38.423 1.00 0.661SG 3044 ATOM 3044 C LYS 371 11.629 2.874 38.664 1.00 0.66 1SG 3045 ATOM3045 O LYS 371 10.941 3.398 37.789 1.00 0.66 1SG 3046 ATOM 3046 N VAL372 11.453 3.152 39.970 1.00 0.47 1SG 3047 ATOM 3047 CA VAL 372 10.3383.982 40.291 1.00 0.47 1SG 3048 ATOM 3048 CB VAL 372 9.527 3.423 41.4201.00 0.47 1SG 3049 ATOM 3049 CG1 VAL 372 8.416 4.421 41.761 1.00 0.471SG 3050 ATOM 3050 CG2 VAL 372 9.019 2.029 41.020 1.00 0.47 1SG 3051ATOM 3051 C VAL 372 10.786 5.344 40.717 1.00 0.47 1SG 3052 ATOM 3052 OVAL 372 11.420 5.501 41.759 1.00 0.47 1SG 3053 ATOM 3053 N ASP 37310.445 6.378 39.916 1.00 0.41 1SG 3054 ATOM 3054 CA ASP 373 10.803 7.71740.287 1.00 0.41 1SG 3055 ATOM 3055 CB ASP 373 12.045 8.227 39.538 1.000.41 1SG 3056 ATOM 3056 CG ASP 373 12.339 9.647 39.997 1.00 0.41 1SG3057 ATOM 3057 OD1 ASP 373 11.757 10.076 41.029 1.00 0.41 1SG 3058 ATOM3058 OD2 ASP 373 13.159 10.324 39.320 1.00 0.41 1SG 3059 ATOM 3059 C ASP373 9.696 8.657 39.910 1.00 0.41 1SG 3060 ATOM 3060 O ASP 373 9.6639.131 38.776 1.00 0.41 1SG 3061 ATOM 3061 N PRO 374 8.770 8.931 40.7911.00 0.57 1SG 3062 ATOM 3062 CA PRO 374 7.790 9.930 40.456 1.00 0.57 1SG3063 ATOM 3063 CD PRO 374 8.152 7.848 41.532 1.00 0.57 1SG 3064 ATOM3064 CB PRO 374 6.527 9.609 41.257 1.00 0.57 1SG 3065 ATOM 3065 CG PRO374 6.957 8.505 42.237 1.00 0.57 1SG 3066 ATOM 3066 C PRO 374 8.25311.326 40.716 1.00 0.57 1SG 3067 ATOM 3067 O PRO 374 8.603 11.624 41.8561.00 0.57 1SG 3068 ATOM 3068 N ILE 375 8.219 12.223 39.713 1.00 0.80 1SG3069 ATOM 3069 CA ILE 375 8.477 13.585 40.071 1.00 0.80 1SG 3070 ATOM3070 CB ILE 375 9.271 14.394 39.066 1.00 0.80 1SG 3071 ATOM 3071 CG2 ILE375 8.465 14.569 37.775 1.00 0.80 1SG 3072 ATOM 3072 CG1 ILE 375 9.69815.740 39.674 1.00 0.80 1SG 3073 ATOM 3073 CD1 ILE 375 8.526 16.68339.943 1.00 0.80 1SG 3074 ATOM 3074 C ILE 375 7.101 14.134 40.254 1.000.80 1SG 3075 ATOM 3075 O ILE 375 6.279 14.108 39.339 1.00 0.80 1SG 3076ATOM 3076 N LEU 376 6.780 14.613 41.471 1.00 0.88 1SG 3077 ATOM 3077 CALEU 376 5.413 15.002 41.640 1.00 0.88 1SG 3078 ATOM 3078 CB LEU 3764.582 13.892 42.320 1.00 0.88 1SG 3079 ATOM 3079 CG LEU 376 3.052 14.01742.161 1.00 0.88 1SG 3080 ATOM 3080 CD2 LEU 376 2.732 14.461 40.737 1.000.88 1SG 3081 ATOM 3081 CD1 LEU 376 2.375 14.934 43.181 1.00 0.88 1SG3082 ATOM 3082 C LEU 376 5.349 16.265 42.440 1.00 0.88 1SG 3083 ATOM3083 O LEU 376 6.317 16.657 43.091 1.00 0.88 1SG 3084 ATOM 3084 N ILE377 4.186 16.944 42.372 1.00 0.85 1SG 3085 ATOM 3085 CA ILE 377 3.94918.189 43.046 1.00 0.85 1SG 3086 ATOM 3086 CB ILE 377 2.843 18.96942.368 1.00 0.85 1SG 3087 ATOM 3087 CG2 ILE 377 2.721 20.374 42.989 1.000.85 1SG 3088 ATOM 3088 CG1 ILE 377 3.156 19.074 40.868 1.00 0.85 1SG3089 ATOM 3089 CD1 ILE 377 4.451 19.830 40.574 1.00 0.85 1SG 3090 ATOM3090 C ILE 377 3.546 17.839 44.455 1.00 0.85 1SG 3091 ATOM 3091 O ILE377 3.608 16.681 44.859 1.00 0.85 1SG 3092 ATOM 3092 N LYS 378 3.16918.830 45.282 1.00 0.86 1SG 3093 ATOM 3093 CA LYS 378 2.756 18.49746.611 1.00 0.86 1SG 3094 ATOM 3094 CB LYS 378 2.561 19.722 47.522 1.000.86 1SG 3095 ATOM 3095 CG LYS 378 3.855 20.490 47.798 1.00 0.86 1SG3096 ATOM 3096 CD LYS 378 4.432 21.175 46.558 1.00 0.86 1SG 3097 ATOM3097 CE LYS 378 3.588 22.349 46.060 1.00 0.86 1SG 3098 ATOM 3098 NZ LYS378 2.283 21.860 45.563 1.00 0.86 1SG 3099 ATOM 3099 C LYS 378 1.44017.808 46.488 1.00 0.86 1SG 3100 ATOM 3100 O LYS 378 0.712 18.013 45.5171.00 0.86 1SG 3101 ATOM 3101 N CYS 379 1.107 16.948 47.470 1.00 0.84 1SG3102 ATOM 3102 CA CYS 379 −0.136 16.239 47.396 1.00 0.84 1SG 3103 ATOM3103 CB CYS 379 −0.174 14.986 48.289 1.00 0.84 1SG 3104 ATOM 3104 SG CYS379 0.095 15.359 50.049 1.00 0.84 1SG 3105 ATOM 3105 C CYS 379 −1.21217.168 47.840 1.00 0.84 1SG 3106 ATOM 3106 O CYS 379 −1.973 16.86948.761 1.00 0.84 1SG 3107 ATOM 3107 N LEU 380 −1.305 18.322 47.164 1.000.81 1SG 3108 ATOM 3108 CA LEU 380 −2.309 19.285 47.478 1.00 0.81 1SG3109 ATOM 3109 CB LEU 380 −1.770 20.516 48.227 1.00 0.81 1SG 3110 ATOM3110 CG LEU 380 −2.864 21.551 48.555 1.00 0.81 1SG 3111 ATOM 3111 CD2LEU 380 −2.253 22.863 49.075 1.00 0.81 1SG 3112 ATOM 3112 CD1 LEU 380−3.921 20.964 49.513 1.00 0.81 1SG 3113 ATOM 3113 C LEU 380 −2.80419.756 46.159 1.00 0.81 1SG 3114 ATOM 3114 O LEU 380 −3.855 19.33245.680 1.00 0.81 1SG 3115 ATOM 3115 N ALA 381 −2.030 20.657 45.530 1.000.83 1SG 3116 ATOM 3116 CA ALA 381 −2.414 21.160 44.253 1.00 0.83 1SG3117 ATOM 3117 CB ALA 381 −1.555 22.342 43.773 1.00 0.83 1SG 3118 ATOM3118 C ALA 381 −2.257 20.061 43.270 1.00 0.83 1SG 3119 ATOM 3119 O ALA381 −1.470 19.138 43.467 1.00 0.83 1SG 3120 ATOM 3120 N GLU 382 −3.04220.120 42.182 1.00 1.00 1SG 3121 ATOM 3121 CA GLU 382 −2.918 19.09641.195 1.00 1.00 1SG 3122 ATOM 3122 CB GLU 382 −3.960 17.971 41.327 1.001.00 1SG 3123 ATOM 3123 CG GLU 382 −5.409 18.436 41.195 1.00 1.00 1SG3124 ATOM 3124 CD GLU 382 −5.863 18.970 42.544 1.00 1.00 1SG 3125 ATOM3125 OE1 GLU 382 −5.098 18.801 43.531 1.00 1.00 1SG 3126 ATOM 3126 OE2GLU 382 −6.981 19.547 42.609 1.00 1.00 1SG 3127 ATOM 3127 C GLU 382−3.114 19.733 39.864 1.00 1.00 1SG 3128 ATOM 3128 O GLU 382 −3.17220.954 39.740 1.00 1.00 1SG 3129 ATOM 3129 N LYS 383 −3.204 18.88738.826 1.00 1.10 1SG 3130 ATOM 3130 CA LYS 383 −3.428 19.300 37.478 1.001.10 1SG 3131 ATOM 3131 CB LYS 383 −3.408 18.146 36.464 1.00 1.10 1SG3132 ATOM 3132 CG LYS 383 −3.656 18.618 35.030 1.00 1.10 1SG 3133 ATOM3133 CD LYS 383 −2.573 19.550 34.483 1.00 1.10 1SG 3134 ATOM 3134 CE LYS383 −2.868 20.055 33.069 1.00 1.10 1SG 3135 ATOM 3135 NZ LYS 383 −1.88721.094 32.686 1.00 1.10 1SG 3136 ATOM 3136 C LYS 383 −4.780 19.90637.449 1.00 1.10 1SG 3137 ATOM 3137 O LYS 383 −5.111 20.637 36.516 1.001.10 1SG 3138 ATOM 3138 N LEU 384 −5.595 19.591 38.478 1.00 0.93 1SG3139 ATOM 3139 CA LEU 384 −6.917 20.137 38.545 1.00 0.93 1SG 3140 ATOM3140 CB LEU 384 −7.658 19.781 39.851 1.00 0.93 1SG 3141 ATOM 3141 CG LEU384 −9.095 20.333 39.975 1.00 0.93 1SG 3142 ATOM 3142 CD2 LEU 384 −9.97919.845 38.811 1.00 0.93 1SG 3143 ATOM 3143 CD1 LEU 384 −9.130 21.85640.151 1.00 0.93 1SG 3144 ATOM 3144 C LEU 384 −6.707 21.607 38.503 1.000.93 1SG 3145 ATOM 3145 O LEU 384 −7.426 22.338 37.822 1.00 0.93 1SG3146 ATOM 3146 N GLU 385 −5.680 22.079 39.230 1.00 0.67 1SG 3147 ATOM3147 CA GLU 385 −5.361 23.464 39.135 1.00 0.67 1SG 3148 ATOM 3148 CB GLU385 −5.118 24.135 40.497 1.00 0.67 1SG 3149 ATOM 3149 CG GLU 385 −6.36924.215 41.374 1.00 0.67 1SG 3150 ATOM 3150 CD GLU 385 −6.600 22.84742.002 1.00 0.67 1SG 3151 ATOM 3151 OE1 GLU 385 −5.696 21.978 41.8771.00 0.67 1SG 3152 ATOM 3152 OE2 GLU 385 −7.682 22.655 42.619 1.00 0.671SG 3153 ATOM 3153 C GLU 385 −4.083 23.533 38.369 1.00 0.67 1SG 3154ATOM 3154 O GLU 385 −3.006 23.351 38.934 1.00 0.67 1SG 3155 ATOM 3155 NGLU 386 −4.175 23.775 37.047 1.00 0.48 1SG 3156 ATOM 3156 CA GLU 386−2.996 23.887 36.241 1.00 0.48 1SG 3157 ATOM 3157 CB GLU 386 −3.30523.948 34.737 1.00 0.48 1SG 3158 ATOM 3158 CG GLU 386 −3.973 22.69134.180 1.00 0.48 1SG 3159 ATOM 3159 CD GLU 386 −4.408 23.006 32.755 1.000.48 1SG 3160 ATOM 3160 OE1 GLU 386 −3.536 23.429 31.949 1.00 0.48 1SG3161 ATOM 3161 OE2 GLU 386 −5.622 22.841 32.457 1.00 0.48 1SG 3162 ATOM3162 C GLU 386 −2.411 25.210 36.593 1.00 0.48 1SG 3163 ATOM 3163 O GLU386 −2.578 26.184 35.861 1.00 0.48 1SG 3164 ATOM 3164 N GLN 387 −1.71825.284 37.741 1.00 0.38 1SG 3165 ATOM 3165 CA GLN 387 −1.174 26.53938.138 1.00 0.38 1SG 3166 ATOM 3166 CB GLN 387 −1.912 27.154 39.341 1.000.38 1SG 3167 ATOM 3167 CG GLN 387 −3.403 27.406 39.097 1.00 0.38 1SG3168 ATOM 3168 CD GLN 387 −3.997 28.015 40.358 1.00 0.38 1SG 3169 ATOM3169 OE1 GLN 387 −3.304 28.197 41.357 1.00 0.38 1SG 3170 ATOM 3170 NE2GLN 387 −5.318 28.336 40.316 1.00 0.38 1SG 3171 ATOM 3171 C GLN 3870.225 26.303 38.592 1.00 0.38 1SG 3172 ATOM 3172 O GLN 387 0.478 26.26339.796 1.00 0.38 1SG 3173 ATOM 3173 N GLN 388 1.176 26.114 37.654 1.000.53 1SG 3174 ATOM 3174 CA GLN 388 2.520 26.010 38.135 1.00 0.53 1SG3175 ATOM 3175 CB GLN 388 3.559 25.873 37.017 1.00 0.53 1SG 3176 ATOM3176 CG GLN 388 3.486 24.579 36.219 1.00 0.53 1SG 3177 ATOM 3177 CD GLN388 4.559 24.690 35.150 1.00 0.53 1SG 3178 ATOM 3178 OE1 GLN 388 5.75224.694 35.450 1.00 0.53 1SG 3179 ATOM 3179 NE2 GLN 388 4.121 24.81333.869 1.00 0.53 1SG 3180 ATOM 3180 C GLN 388 2.766 27.338 38.749 1.000.53 1SG 3181 ATOM 3181 O GLN 388 2.823 27.480 39.969 1.00 0.53 1SG 3182ATOM 3182 N ARG 389 2.902 28.362 37.886 1.00 0.74 1SG 3183 ATOM 3183 CAARG 389 2.937 29.694 38.394 1.00 0.74 1SG 3184 ATOM 3184 CB ARG 3893.339 30.733 37.336 1.00 0.74 1SG 3185 ATOM 3185 CG ARG 389 3.379 32.16537.872 1.00 0.74 1SG 3186 ATOM 3186 CD ARG 389 3.776 33.202 36.820 1.000.74 1SG 3187 ATOM 3187 NE ARG 389 5.161 32.876 36.376 1.00 0.74 1SG3188 ATOM 3188 CZ ARG 389 5.807 33.695 35.494 1.00 0.74 1SG 3189 ATOM3189 NH1 ARG 389 5.189 34.819 35.027 1.00 0.74 1SG 3190 ATOM 3190 NH2ARG 389 7.072 33.392 35.083 1.00 0.74 1SG 3191 ATOM 3191 C ARG 389 1.51229.939 38.740 1.00 0.74 1SG 3192 ATOM 3192 O ARG 389 1.171 30.281 39.8711.00 0.74 1SG 3193 ATOM 3193 N ASP 390 0.645 29.730 37.732 1.00 0.77 1SG3194 ATOM 3194 CA ASP 390 −0.767 29.840 37.910 1.00 0.77 1SG 3195 ATOM3195 CB ASP 390 −1.268 31.296 37.876 1.00 0.77 1SG 3196 ATOM 3196 CG ASP390 −0.876 31.976 39.181 1.00 0.77 1SG 3197 ATOM 3197 OD1 ASP 390 −1.09431.362 40.259 1.00 0.77 1SG 3198 ATOM 3198 OD2 ASP 390 −0.350 33.12039.116 1.00 0.77 1SG 3199 ATOM 3199 C ASP 390 −1.425 29.136 36.763 1.000.77 1SG 3200 ATOM 3200 O ASP 390 −2.593 28.768 36.861 1.00 0.77 1SG3201

[0587] TABLE 8 Core 3 model REMARK Produced by MODELLER: 21 Feb. 200018:26:46 1 REMARK MODELLER OBJECTIVE FUNCTION: 3243.0485 ATOM 1 N MET 1−33.616 −14.573 18.384 1.00 1.22 1SG 2 ATOM 2 CA MET 1 −33.694 −14.01019.750 1.00 1.22 1SG 3 ATOM 3 CB MET 1 −32.451 −14.410 20.561 1.00 1.221SG 4 ATOM 4 CG MET 1 −31.152 −13.810 20.020 1.00 1.22 1SG 5 ATOM 5 SDMET 1 −29.663 −14.263 20.961 1.00 1.22 1SG 6 ATOM 6 CE MET 1 −30.093−13.274 22.422 1.00 1.22 1SG 7 ATOM 7 C MET 1 −33.772 −12.521 19.6941.00 1.22 1SG 8 ATOM 8 O MET 1 −34.299 −11.953 18.739 1.00 1.22 1SG 9ATOM 9 N ALA 2 −33.253 −11.850 20.735 1.00 0.94 1SG 10 ATOM 10 CA ALA 2−33.294 −10.420 20.745 1.00 0.94 1SG 11 ATOM 11 CB ALA 2 −33.058 −9.80422.134 1.00 0.94 1SG 12 ATOM 12 C ALA 2 −32.204 −9.944 19.847 1.00 0.941SG 13 ATOM 13 O ALA 2 −31.357 −10.724 19.414 1.00 0.94 1SG 14 ATOM 14 NPHE 3 −32.214 −8.638 19.526 1.00 0.82 1SG 15 ATOM 15 CA PHE 3 −31.193−8.108 18.677 1.00 0.82 1SG 16 ATOM 16 CB PHE 3 −31.613 −6.827 17.9351.00 0.82 1SG 17 ATOM 17 CG PHE 3 −31.903 −5.791 18.965 1.00 0.82 1SG 18ATOM 18 CG1 PHE 3 −33.118 −5.767 19.610 1.00 0.82 1SG 19 ATOM 19 CD2 PHE3 −30.960 −4.841 19.283 1.00 0.82 1SG 20 ATOM 20 CE1 PHE 3 −33.388−4.810 20.560 1.00 0.82 1SG 21 ATOM 21 CE2 PHE 3 −31.224 −3.882 20.2321.00 0.82 1SG 22 ATOM 22 CZ PHE 3 −32.440 −3.866 20.873 1.00 0.82 1SG 23ATOM 23 C PHE 3 −30.034 −7.770 19.550 1.00 0.82 1SG 24 ATOM 24 O PHE 3−30.178 −7.534 20.748 1.00 0.82 1SG 25 ATOM 25 N PRO 4 −28.873 −7.78118.963 1.00 0.79 1SG 26 ATOM 26 CA PRO 4 −27.694 −7.451 19.710 1.00 0.791SG 27 ATOM 27 CD PRO 4 −28.593 −8.720 17.891 1.00 0.79 1SG 28 ATOM 28CB PRO 4 −26.530 −8.160 19.012 1.00 0.79 1SG 29 ATOM 29 CG PRO 4 −27.088−8.565 17.637 1.00 0.79 1SG 30 ATOM 30 C PRO 4 −27.547 −5.968 19.7501.00 0.79 1SG 31 ATOM 31 O PRO 4 −28.113 −5.292 18.892 1.00 0.79 1SG 32ATOM 32 N LYS 5 −26.807 −5.439 20.741 1.00 0.94 1SG 33 ATOM 33 CA LYS 5−26.609 −4.024 20.787 1.00 0.94 1SG 34 ATOM 34 CB LYS 5 −25.941 −3.54122.086 1.00 0.94 1SG 35 ATOM 35 CG LYS 5 −25.727 −2.028 22.152 1.00 0.941SG 36 ATOM 36 CD LYS 5 −27.022 −1.217 22.250 1.00 0.94 1SG 37 ATOM 37CE LYS 5 −27.800 −1.147 20.935 1.00 0.94 1SG 38 ATOM 38 NZ LYS 5 −29.033−0.350 21.121 1.00 0.94 1SG 39 ATOM 39 C LYS 5 −25.702 −3.707 19.6481.00 0.94 1SG 40 ATOM 40 O LYS 5 −24.880 −4.532 19.249 1.00 0.94 1SG 41ATOM 41 N MET 6 −25.841 −2.502 19.069 1.00 1.04 1SG 42 ATOM 42 CA MET 6−25.011 −2.176 17.953 1.00 1.04 1SG 43 ATOM 43 CB MET 6 −25.735 −1.31116.906 1.00 1.04 1SG 44 ATOM 44 CG MET 6 −24.960 −1.145 15.598 1.00 1.041SG 45 ATOM 45 SD MET 6 −24.888 −2.641 14.565 1.00 1.04 1SG 46 ATOM 46CE MET 6 −26.624 −2.572 14.035 1.00 1.04 1SG 47 ATOM 47 C MET 6 −23.845−1.400 18.476 1.00 1.04 1SG 48 ATOM 48 O MET 6 −23.962 −0.213 18.7781.00 1.04 1SG 49 ATOM 49 N ARG 7 −22.678 −2.065 18.601 1.00 0.90 1SG 50ATOM 50 CA ARG 7 −21.505 −1.406 19.100 1.00 0.90 1SG 51 ATOM 51 CB ARG 7−20.458 −2.373 19.678 1.00 0.90 1SG 52 ATOM 52 CG ARG 7 −20.924 −3.14120.912 1.00 0.90 1SG 53 ATOM 53 CD ARG 7 −19.932 −4.216 21.355 1.00 0.901SG 54 ATOM 54 NE ARG 7 −19.805 −5.172 20.219 1.00 0.90 1SG 55 ATOM 55CZ ARG 7 −18.957 −6.236 20.304 1.00 0.90 1SG 56 ATOM 56 NH1 ARG 7−18.224 −6.434 21.438 1.00 0.90 1SG 57 ATOM 57 NH2 ARG 7 −18.843 −7.10319.255 1.00 0.90 1SG 58 ATOM 58 C ARG 7 −20.851 −0.765 17.932 1.00 0.901SG 59 ATOM 59 O ARG 7 −20.261 −1.443 17.090 1.00 0.90 1SG 60 ATOM 60 NLEU 8 −20.932 0.570 17.833 1.00 0.75 1SG 61 ATOM 61 CA LEU 8 −20.3111.139 16.685 1.00 0.75 1SG 62 ATOM 62 CB LEU 8 −21.309 1.870 15.770 1.000.75 1SG 63 ATOM 63 CG LEU 8 −20.767 2.155 14.361 1.00 0.75 1SG 64 ATOM64 CD2 LEU 8 −20.514 0.836 13.620 1.00 0.75 1SG 65 ATOM 65 CD1 LEU 8−19.539 3.074 14.386 1.00 0.75 1SG 66 ATOM 66 C LEU 8 −19.323 2.14317.172 1.00 0.75 1SG 67 ATOM 67 O LEU 8 −19.677 3.090 17.872 1.00 0.751SG 68 ATOM 68 N MET 9 −18.039 1.936 16.827 1.00 0.69 1SG 69 ATOM 69 CAMET 9 −17.028 2.899 17.145 1.00 0.69 1SG 70 ATOM 70 CB MET 9 −15.8502.352 17.975 1.00 0.69 1SG 71 ATOM 71 CG MET 9 −16.238 1.944 19.399 1.000.69 1SG 72 ATOM 72 SD MET 9 −14.836 1.560 20.495 1.00 0.69 1SG 73 ATOM73 CE MET 9 −14.403 −0.012 19.696 1.00 0.69 1SG 74 ATOM 74 C MET 9−16.498 3.298 15.818 1.00 0.69 1SG 75 ATOM 75 O MET 9 −16.399 2.46114.925 1.00 0.69 1SG 76 ATOM 76 N TYR 10 −16.164 4.584 15.621 1.00 0.751SG 77 ATOM 77 CA TYR 10 −15.740 4.913 14.298 1.00 0.75 1SG 78 ATOM 78CB TYR 10 −16.688 5.894 13.590 1.00 0.75 1SG 79 ATOM 79 CG TYR 10−16.519 7.249 14.200 1.00 0.75 1SG 80 ATOM 80 CD1 TYR 10 −16.669 7.46515.552 1.00 0.75 1SG 81 ATOM 81 CD2 TYR 10 −16.230 8.330 13.396 1.000.75 1SG 82 ATOM 82 CE1 TYR 10 −16.531 8.733 16.064 1.00 0.75 1SG 83ATOM 83 CE2 TYR 10 −16.086 9.600 13.900 1.00 0.75 1SG 84 ATOM 84 CZ TYR10 −16.234 9.791 15.250 1.00 0.75 1SG 85 ATOM 85 OH TYR 10 −16.10211.071 15.819 1.00 0.75 1SG 86 ATOM 86 C TYR 10 −14.415 5.577 14.3631.00 0.75 1SG 87 ATOM 87 O TYR 10 −14.140 6.388 15.247 1.00 0.75 1SG 88ATOM 88 N ILE 11 −13.522 5.183 13.442 1.00 0.67 1SG 89 ATOM 89 CA ILE 11−12.321 5.937 13.333 1.00 0.67 1SG 90 ATOM 90 CB ILE 11 −11.099 5.08413.094 1.00 0.67 1SG 91 ATOM 91 CG2 ILE 11 −9.870 6.008 13.039 1.00 0.671SG 92 ATOM 92 CG1 ILE 11 −10.972 4.004 14.185 1.00 0.67 1SG 93 ATOM 93CD1 ILE 11 −12.006 2.884 14.070 1.00 0.67 1SG 94 ATOM 94 C ILE 11−12.593 6.735 12.102 1.00 0.67 1SG 95 ATOM 95 O ILE 11 −11.715 6.99611.283 1.00 0.67 1SG 96 ATOM 96 N CYS 12 −13.864 7.153 11.949 1.00 0.691SG 97 ATOM 97 CA CYS 12 −14.229 7.892 10.782 1.00 0.69 1SG 98 ATOM 98CB CYS 12 −15.739 8.003 10.522 1.00 0.69 1SG 99 ATOM 99 SG CYS 12−16.080 8.977 9.032 1.00 0.69 1SG 100 ATOM 100 C CYS 12 −13.677 9.25710.932 1.00 0.69 1SG 101 ATOM 101 O CYS 12 −13.439 9.933 9.932 1.00 0.691SG 102 ATOM 102 N LEU 13 −13.515 9.718 12.189 1.00 0.74 1SG 103 ATOM103 CA LEU 13 −12.873 10.986 12.328 1.00 0.74 1SG 104 ATOM 104 CB LEU 13−13.071 11.695 13.678 1.00 0.74 1SG 105 ATOM 105 CG LEU 13 −14.48412.261 13.879 1.00 0.74 1SG 106 ATOM 106 CD2 LEU 13 −15.020 12.91912.603 1.00 0.74 1SG 107 ATOM 107 CD1 LEU 13 −14.518 13.217 15.076 1.000.74 1SG 108 ATOM 108 C LEU 13 −11.425 10.710 12.169 1.00 0.74 1SG 109ATOM 109 O LEU 13 −10.637 10.785 13.112 1.00 0.74 1SG 110 ATOM 110 N LEU14 −11.077 10.375 10.919 1.00 0.54 1SG 111 ATOM 111 CA LEU 14 −9.77810.057 10.442 1.00 0.54 1SG 112 ATOM 112 CB LEU 14 −9.729 8.630 9.8741.00 0.54 1SG 113 ATOM 113 CG LEU 14 −8.368 8.187 9.327 1.00 0.54 1SG114 ATOM 114 CD2 LEU 14 −8.525 6.881 8.538 1.00 0.54 1SG 115 ATOM 115CD1 LEU 14 −7.309 8.095 10.440 1.00 0.54 1SG 116 ATOM 116 C LEU 14−9.612 11.004 9.309 1.00 0.54 1SG 117 ATOM 117 O LEU 14 −10.531 11.1788.507 1.00 0.54 1SG 118 ATOM 118 N VAL 15 −8.452 11.671 9.230 1.00 0.531SG 119 ATOM 119 CA VAL 15 −8.315 12.596 8.155 1.00 0.53 1SG 120 ATOM120 CB VAL 15 −7.569 13.853 8.523 1.00 0.53 1SG 121 ATOM 121 CG1 VAL 15−6.181 13.498 9.090 1.00 0.53 1SG 122 ATOM 122 CG2 VAL 15 −7.516 14.7577.280 1.00 0.53 1SG 123 ATOM 123 C VAL 15 −7.595 11.913 7.040 1.00 0.531SG 124 ATOM 124 O VAL 15 −6.418 11.574 7.161 1.00 0.53 1SG 125 ATOM 125N LEU 16 −8.338 11.647 5.944 1.00 0.59 1SG 126 ATOM 126 CA LEU 16 −7.84111.072 4.724 1.00 0.59 1SG 127 ATOM 127 CB LEU 16 −6.337 11.254 4.4521.00 0.59 1SG 128 ATOM 128 CG LEU 16 −5.960 12.733 4.245 1.00 0.59 1SG129 ATOM 129 CD2 LEU 16 −6.938 13.430 3.284 1.00 0.59 1SG 130 ATOM 130CD1 LEU 16 −4.491 12.881 3.820 1.00 0.59 1SG 131 ATOM 131 C LEU 16−8.190 9.619 4.683 1.00 0.59 1SG 132 ATOM 132 O LEU 16 −9.220 9.2155.222 1.00 0.59 1SG 133 ATOM 133 N GLY 17 −7.333 8.801 4.023 1.00 0.541SG 134 ATOM 134 CA GLY 17 −7.579 7.388 3.928 1.00 0.54 1SG 135 ATOM 135C GLY 17 −6.444 6.725 3.202 1.00 0.54 1SG 136 ATOM 136 O GLY 17 −6.6375.698 2.553 1.00 0.54 1SG 137 ATOM 137 N ALA 18 −5.216 7.270 3.306 1.000.55 1SG 138 ATOM 138 CA ALA 18 −4.134 6.681 2.571 1.00 0.55 1SG 139ATOM 139 CB ALA 18 −2.797 7.400 2.825 1.00 0.55 1SG 140 ATOM 140 C ALA18 −3.960 5.248 2.974 1.00 0.55 1SG 141 ATOM 141 O ALA 18 −4.121 4.3412.165 1.00 0.55 1SG 142 ATOM 142 N LEU 19 −3.604 4.984 4.237 1.00 0.701SG 143 ATOM 143 CA LEU 19 −3.436 3.618 4.630 1.00 0.70 1SG 144 ATOM 144CB LEU 19 −2.586 3.483 5.916 1.00 0.70 1SG 145 ATOM 145 CG LEU 19 −2.0872.060 6.259 1.00 0.70 1SG 146 ATOM 146 CD2 LEU 19 −3.202 1.007 6.3221.00 0.70 1SG 147 ATOM 147 CG1 LEU 19 −1.264 2.093 7.551 1.00 0.70 1SG148 ATOM 148 C LEU 19 −4.782 3.006 4.870 1.00 0.70 1SG 149 ATOM 149 OLEU 19 −5.119 1.978 4.285 1.00 0.70 1SG 150 ATOM 150 N CYS 20 −5.5783.687 5.723 1.00 1.03 1SG 151 ATOM 151 CA CYS 20 −6.898 3.336 6.155 1.001.03 1SG 152 ATOM 152 CB CYS 20 −8.017 3.968 5.311 1.00 1.03 1SG 153ATOM 153 SG CYS 20 −9.663 3.478 5.901 1.00 1.03 1SG 154 ATOM 154 C CYS20 −7.093 1.872 6.169 1.00 1.03 1SG 155 ATOM 155 O CYS 20 −7.693 1.3055.258 1.00 1.03 1SG 156 ATOM 156 N LEU 21 −6.581 1.211 7.223 1.00 1.271SG 157 ATOM 157 CA LEU 21 −6.812 −0.195 7.338 1.00 1.27 1SG 158 ATOM158 CB LEU 21 −5.565 −1.058 7.101 1.00 1.27 1SG 159 ATOM 159 CG LEU 21−5.842 −2.566 7.230 1.00 1.27 1SG 160 ATOM 160 CD2 LEU 21 −4.543 −3.3847.196 1.00 1.27 1SG 161 ATOM 161 CG1 LEU 21 −6.848 −3.025 6.167 1.001.27 1SG 162 ATOM 162 C LEU 21 −7.275 −0.439 8.741 1.00 1.27 1SG 163ATOM 163 O LEU 21 −7.138 0.426 9.601 1.00 1.27 1SG 164 ATOM 164 N TYR 22−7.852 −1.627 9.009 1.00 1.13 1SG 165 ATOM 165 CA TYR 22 −8.339 −1.95010.323 1.00 1.13 1SG 166 ATOM 166 CB TYR 22 −9.749 −1.401 10.619 1.001.13 1SG 167 ATOM 167 CG TYR 22 −9.715 0.077 10.466 1.00 1.13 1SG 168ATOM 168 CD1 TYR 22 −9.357 0.875 11.526 1.00 1.13 1SG 169 ATOM 169 CD2TYR 22 −10.022 0.656 9.256 1.00 1.13 1SG 170 ATOM 170 CE1 TYR 22 −9.3132.240 11.386 1.00 1.13 1SG 171 ATOM 171 CE2 TYR 22 −9.982 2.020 9.1091.00 1.13 1SG 172 ATOM 172 CZ TYR 22 −9.630 2.809 10.176 1.00 1.13 1SG173 ATOM 173 OH TYR 22 −9.588 4.209 10.020 1.00 1.13 1SG 174 ATOM 174 CTYR 22 −8.502 −3.431 10.328 1.00 1.13 1SG 175 ATOM 175 O TYR 22 −7.800−4.143 9.611 1.00 1.13 1SG 176 ATOM 176 N PHE 23 −9.413 −3.939 11.1841.00 0.72 1SG 177 ATOM 177 CA PHE 23 −9.697 −5.342 11.171 1.00 0.72 1SG178 ATOM 178 CB PHE 23 −10.629 −5.787 12.314 1.00 0.72 1SG 179 ATOM 179CG PHE 23 −10.880 −7.249 12.144 1.00 0.72 1SG 180 ATOM 180 CD1 PHE 23−11.936 −7.689 11.379 1.00 0.72 1SG 181 ATOM 181 CD2 PHE 23 −10.061−8.181 12.737 1.00 0.72 1SG 182 ATOM 182 CE1 PHE 23 −12.172 −9.03411.212 1.00 0.72 1SG 183 ATOM 183 CE2 PHE 23 −10.291 −9.527 12.581 1.000.72 1SG 184 ATOM 184 CZ PHE 23 −11.354 −9.953 11.814 1.00 0.72 1SG 185ATOM 185 C PHE 23 −10.378 −5.625 9.878 1.00 0.72 1SG 186 ATOM 186 O PHE23 −10.034 −6.563 9.163 1.00 0.72 1SG 187 ATOM 187 N SER 24 −11.374−4.786 9.533 1.00 0.53 1SG 188 ATOM 188 CA SER 24 −12.062 −4.947 8.2901.00 0.53 1SG 189 ATOM 189 CB SER 24 −13.277 −5.886 8.373 1.00 0.53 1SG190 ATOM 190 OG SER 24 −13.921 −5.953 7.112 1.00 0.53 1SG 191 ATOM 191 CSER 24 −12.563 −3.600 7.900 1.00 0.53 1SG 192 ATOM 192 O SER 24 −13.090−2.859 8.725 1.00 0.53 1SG 193 ATOM 193 N MET 25 −12.410 −3.253 6.6071.00 0.72 1SG 194 ATOM 194 CA MET 25 −12.840 −1.964 6.179 1.00 0.72 1SG195 ATOM 195 CB MET 25 −12.628 −1.750 4.670 1.00 0.72 1SG 196 ATOM 196CG MET 25 −11.163 −1.776 4.227 1.00 0.72 1SG 197 ATOM 197 SD MET 25−10.157 −0.395 4.846 1.00 0.72 1SG 198 ATOM 198 CE MET 25 −10.843 0.8453.709 1.00 0.72 1SG 199 ATOM 199 C MET 25 −14.303 −1.894 6.452 1.00 0.721SG 200 ATOM 200 O MET 25 −14.792 −0.940 7.057 1.00 0.72 1SG 201 ATOM201 N TYR 26 −15.036 −2.941 6.033 1.00 0.81 1SG 202 ATOM 202 CA TYR 26−16.440 −2.968 6.285 1.00 0.81 1SG 203 ATOM 203 CB TYR 26 −17.223 −3.8395.289 1.00 0.81 1SG 204 ATOM 204 CG TYR 26 −18.621 −3.960 5.790 1.000.81 1SG 205 ATOM 205 CD1 TYR 26 −19.554 −2.977 5.553 1.00 0.81 1SG 206ATOM 206 CD2 TYR 26 −18.996 −5.075 6.503 1.00 0.81 1SG 207 ATOM 207 CE1TYR 26 −20.841 −3.110 6.022 1.00 0.81 1SG 208 ATOM 208 CE2 TYR 26−20.278 −5.213 6.973 1.00 0.81 1SG 209 ATOM 209 CZ TYR 26 −21.205 −4.2296.733 1.00 0.81 1SG 210 ATOM 210 OH TYR 26 −22.526 −4.365 7.212 1.000.81 1SG 211 ATOM 211 C TYR 26 −16.623 −3.551 7.641 1.00 0.81 1SG 212ATOM 212 O TYR 26 −16.612 −4.768 7.817 1.00 0.81 1SG 213 ATOM 213 N SER27 −16.775 −2.678 8.652 1.00 0.66 1SG 214 ATOM 214 CA SER 27 −16.991−3.158 9.982 1.00 0.66 1SG 215 ATOM 215 CB SER 27 −15.704 −3.517 10.7401.00 0.66 1SG 216 ATOM 216 OG SER 27 −15.039 −4.598 10.103 1.00 0.66 1SG217 ATOM 217 C SER 27 −17.618 −2.049 10.744 1.00 0.66 1SG 218 ATOM 218 OSER 27 −17.607 −0.896 10.315 1.00 0.66 1SG 219 ATOM 219 N LEU 28 −18.211−2.388 11.900 1.00 0.42 1SG 220 ATOM 220 CA LEU 28 −18.796 −1.374 12.7131.00 0.42 1SG 221 ATOM 221 CB LEU 28 −19.508 −1.938 13.949 1.00 0.42 1SG222 ATOM 222 CG LEU 28 −20.750 −2.779 13.608 1.00 0.42 1SG 223 ATOM 223CD2 LEU 28 −21.710 −2.005 12.696 1.00 0.42 1SG 224 ATOM 224 CD1 LEU 28−21.424 −3.309 14.880 1.00 0.42 1SG 225 ATOM 225 C LEU 28 −17.686 −0.50213.190 1.00 0.42 1SG 226 ATOM 226 O LEU 28 −17.779 0.725 13.163 1.000.42 1SG 227 ATOM 227 N ASN 29 −16.580 −1.124 13.629 1.00 0.36 1SG 228ATOM 228 CA ASN 29 −15.497 −0.348 14.147 1.00 0.36 1SG 229 ATOM 229 CBASN 29 −14.387 −1.210 14.777 1.00 0.36 1SG 230 ATOM 230 CG ASN 29−14.939 −1.841 16.049 1.00 0.36 1SG 231 ATOM 231 OD1 ASN 29 −14.786−1.296 17.141 1.00 0.36 1SG 232 ATOM 232 ND2 ASN 29 −15.609 −3.01615.908 1.00 0.36 1SG 233 ATOM 233 C ASN 29 −14.928 0.482 13.039 1.000.36 1SG 234 ATOM 234 O ASN 29 −14.699 1.674 13.230 1.00 0.36 1SG 235ATOM 235 N PRO 30 −14.659 −0.042 11.879 1.00 0.63 1SG 236 ATOM 236 CAPRO 30 −14.154 0.906 10.930 1.00 0.63 1SG 237 ATOM 237 CD PRO 30 −13.926−1.298 11.796 1.00 0.63 1SG 238 ATOM 238 CB PRO 30 −13.229 0.147 9.9841.00 0.63 1SG 239 ATOM 239 CG PRO 30 −12.755 −1.035 10.838 1.00 0.63 1SG240 ATOM 240 C PRO 30 −15.200 1.718 10.234 1.00 0.63 1SG 241 ATOM 241 OPRO 30 −16.206 1.170 9.785 1.00 0.63 1SG 242 ATOM 242 N PHE 31 −14.9483.036 10.135 1.00 0.86 1SG 243 ATOM 243 CA PHE 31 −15.733 3.996 9.4161.00 0.86 1SG 244 ATOM 244 CB PHE 31 −16.847 4.674 10.234 1.00 0.86 1SG245 ATOM 245 CG PHE 31 −18.035 3.775 10.213 1.00 0.86 1SG 246 ATOM 246CD1 PHE 31 −18.841 3.761 9.095 1.00 0.86 1SG 247 ATOM 247 CD2 PHE 31−18.358 2.970 11.282 1.00 0.86 1SG 248 ATOM 248 CE1 PHE 31 −19.949 2.9539.032 1.00 0.86 1SG 249 ATOM 249 CE2 PHE 31 −19.469 2.164 11.213 1.000.86 1SG 250 ATOM 250 CZ PHE 31 −20.268 2.147 10.096 1.00 0.86 1SG 251ATOM 251 C PHE 31 −14.752 5.041 9.008 1.00 0.86 1SG 252 ATOM 252 O PHE31 −13.847 5.358 9.777 1.00 0.86 1SG 253 ATOM 253 N LYS 32 −14.876 5.5977.783 1.00 0.81 1SG 254 ATOM 254 CA LYS 32 −13.866 6.536 7.374 1.00 0.811SG 255 ATOM 255 CB LYS 32 −12.866 5.944 6.364 1.00 0.81 1SG 256 ATOM256 CG LYS 32 −13.478 5.489 5.031 1.00 0.81 1SG 257 ATOM 257 CD LYS 32−14.471 4.324 5.148 1.00 0.81 1SG 258 ATOM 258 CE LYS 32 −14.849 3.7063.794 1.00 0.81 1SG 259 ATOM 259 NZ LYS 32 −15.798 2.583 3.974 1.00 0.811SG 260 ATOM 260 C LYS 32 −14.488 7.750 6.739 1.00 0.81 1SG 261 ATOM 261O LYS 32 −15.474 7.644 6.010 1.00 0.81 1SG 262 ATOM 262 N GLU 33 −13.9108.944 7.042 1.00 0.67 1SG 263 ATOM 263 CA GLU 33 −14.358 10.234 6.5761.00 0.67 1SG 264 ATOM 264 CB GLU 33 −14.312 11.338 7.650 1.00 0.67 1SG265 ATOM 265 CG GLU 33 −14.723 12.713 7.113 1.00 0.67 1SG 266 ATOM 266CD GLU 33 −14.256 13.792 8.080 1.00 0.67 1SG 267 ATOM 267 OE1 GLU 33−13.513 13.465 9.044 1.00 0.67 1SG 268 ATOM 268 OE2 GLU 33 −14.63914.972 7.858 1.00 0.67 1SG 269 ATOM 269 C GLU 33 −13.413 10.697 5.5181.00 0.67 1SG 270 ATOM 270 O GLU 33 −12.199 10.558 5.661 1.00 0.67 1SG271 ATOM 271 N GLN 34 −13.957 11.278 4.429 1.00 0.59 1SG 272 ATOM 272 CAGLN 34 −13.131 11.730 3.349 1.00 0.59 1SG 273 ATOM 273 CB GLN 34 −13.60811.270 1.959 1.00 0.59 1SG 274 ATOM 274 CG GLN 34 −12.924 11.981 0.7841.00 0.59 1SG 275 ATOM 275 CD GLN 34 −11.455 11.587 0.718 1.00 0.59 1SG276 ATOM 276 OE1 GLN 34 −10.601 12.466 0.605 1.00 0.59 1SG 277 ATOM 277NE2 GLN 34 −11.150 10.261 0.764 1.00 0.59 1SG 278 ATOM 278 C GLN 34−13.123 13.216 3.329 1.00 0.59 1SG 279 ATOM 279 O GLN 34 −14.156 13.8723.442 1.00 0.59 1SG 280 ATOM 280 N SER 35 −11.913 13.775 3.171 1.00 0.541SG 281 ATOM 281 CA SER 35 −11.702 15.186 3.128 1.00 0.54 1SG 282 ATOM282 CB SER 35 −10.283 15.607 3.542 1.00 0.54 1SG 283 ATOM 283 OG SER 35−10.062 15.297 4.911 1.00 0.54 1SG 284 ATOM 284 C SER 35 −11.904 15.6231.723 1.00 0.54 1SG 285 ATOM 285 O SER 35 −12.892 15.245 1.094 1.00 0.541SG 286 ATOM 286 N PHE 36 −10.910 16.388 1.219 1.00 0.59 1SG 287 ATOM287 CA PHE 36 −10.877 17.118 −0.019 1.00 0.59 1SG 288 ATOM 288 CB PHE 36−9.432 17.150 −0.555 1.00 0.59 1SG 289 ATOM 289 CG PHE 36 −8.529 17.5120.580 1.00 0.59 1SG 290 ATOM 290 CD1 PHE 36 −8.091 16.530 1.439 1.000.59 1SG 291 ATOM 291 CD2 PHE 36 −8.127 18.806 0.807 1.00 0.59 1SG 292ATOM 292 CE1 PHE 36 −7.267 16.823 2.500 1.00 0.59 1SG 293 ATOM 293 CE2PHE 36 −7.301 19.103 1.866 1.00 0.59 1SG 294 ATOM 294 CZ PHE 36 −6.86418.117 2.715 1.00 0.59 1SG 295 ATOM 295 C PHE 36 −11.683 16.379 −1.0331.00 0.59 1SG 296 ATOM 296 O PHE 36 −12.858 16.670 −1.246 1.00 0.59 1SG297 ATOM 297 N VAL 37 −11.067 15.363 −1.641 1.00 0.69 1SG 298 ATOM 298CA VAL 37 −11.706 14.493 −2.566 1.00 0.69 1SG 299 ATOM 299 CB VAL 37−12.691 15.145 −3.502 1.00 0.69 1SG 300 ATOM 300 CG1 VAL 37 −12.02016.354 −4.180 1.00 0.69 1SG 301 ATOM 301 CG2 VAL 37 −13.183 14.066−4.487 1.00 0.69 1SG 302 ATOM 302 C VAL 37 −10.580 13.925 −3.339 1.000.69 1SG 303 ATOM 303 O VAL 37 −10.449 14.142 −4.544 1.00 0.69 1SG 304ATOM 304 N TYR 38 −9.698 13.187 −2.646 1.00 0.62 1SG 305 ATOM 305 CA TYR38 −8.644 12.616 −3.415 1.00 0.62 1SG 306 ATOM 306 CB TYR 38 −7.34112.309 −2.653 1.00 0.62 1SG 307 ATOM 307 CG TYR 38 −6.643 13.616 −2.4851.00 0.62 1SG 308 ATOM 308 CG1 TYR 38 −7.097 14.522 −1.559 1.00 0.62 1SG309 ATOM 309 CD2 TYR 38 −5.537 13.939 −3.245 1.00 0.62 1SG 310 ATOM 310CE1 TYR 38 −6.467 15.732 −1.398 1.00 0.62 1SG 311 ATOM 311 CE2 TYR 38−4.900 15.150 −3.087 1.00 0.62 1SG 312 ATOM 312 CZ TYR 38 −5.368 16.051−2.160 1.00 0.62 1SG 313 ATOM 313 OH TYR 38 −4.727 17.298 −1.984 1.000.62 1SG 314 ATOM 314 C TYR 38 −9.201 11.385 −4.025 1.00 0.62 1SG 315ATOM 315 O TYR 38 −9.903 10.597 −3.393 1.00 0.62 1SG 316 ATOM 316 N LYS39 −8.893 11.259 −5.325 1.00 0.63 1SG 317 ATOM 317 CA LYS 39 −9.35010.272 −6.249 1.00 0.63 1SG 318 ATOM 318 CB LYS 39 −8.700 10.562 −7.6221.00 0.63 1SG 319 ATOM 319 CG LYS 39 −9.407 10.037 −8.871 1.00 0.63 1SG320 ATOM 320 CD LYS 39 −8.806 10.639 −10.139 1.00 0.63 1SG 321 ATOM 321CE LYS 39 −8.757 12.163 −10.091 1.00 0.63 1SG 322 ATOM 322 NZ LYS 39−8.034 12.671 −11.272 1.00 0.63 1SG 323 ATOM 323 C LYS 39 −8.912 8.922−5.770 1.00 0.63 1SG 324 ATOM 324 O LYS 39 −9.717 8.000 −5.647 1.00 0.631SG 325 ATOM 325 N LYS 40 −7.616 8.780 −5.447 1.00 0.63 1SG 326 ATOM 326CA LYS 40 −7.089 7.500 −5.055 1.00 0.63 1SG 327 ATOM 327 CB LYS 40−5.593 7.534 −4.701 1.00 0.63 1SG 328 ATOM 328 CG LYS 40 −4.651 7.928−5.843 1.00 0.63 1SG 329 ATOM 329 CD LYS 40 −4.575 6.918 −6.990 1.000.63 1SG 330 ATOM 330 CE LYS 40 −3.514 7.286 −8.031 1.00 0.63 1SG 331ATOM 331 NZ LYS 40 −2.162 6.971 −7.515 1.00 0.63 1SG 332 ATOM 332 C LYS40 −7.758 7.070 −3.789 1.00 0.63 1SG 333 ATOM 333 O LYS 40 −8.081 5.898−3.594 1.00 0.63 1SG 334 ATOM 334 N ASP 41 −7.956 8.025 −2.880 1.00 0.341SG 335 ATOM 335 CA ASP 41 −8.498 7.644 −1.608 1.00 0.34 1SG 336 ATOM336 CB ASP 41 −8.442 8.767 −0.556 1.00 0.34 1SG 337 ATOM 337 CG ASP 41−6.980 8.922 −0.177 1.00 0.34 1SG 338 ATOM 338 OD1 ASP 41 −6.272 7.877−0.192 1.00 0.34 1SG 339 ATOM 339 OD2 ASP 41 −6.546 10.073 0.106 1.000.34 1SG 340 ATOM 340 C ASP 41 −9.908 7.206 −1.761 1.00 0.34 1SG 341ATOM 341 O ASP 41 −10.338 6.273 −1.085 1.00 0.34 1SG 342 ATOM 342 N GLY42 −10.648 7.878 −2.655 1.00 0.15 1SG 343 ATOM 343 CA GLY 42 −12.0307.573 −2.828 1.00 0.15 1SG 344 ATOM 344 C GLY 42 −12.149 6.144 −3.2591.00 0.15 1SG 345 ATOM 345 O GLY 42 −13.044 5.423 −2.819 1.00 0.15 1SG346 ATOM 346 N ASN 43 −11.225 5.699 −4.125 1.00 0.27 1SG 347 ATOM 347 CAASN 43 −11.306 4.361 −4.646 1.00 0.27 1SG 348 ATOM 348 CB ASN 43 −10.1114.006 −5.544 1.00 0.27 1SG 349 ATOM 349 CG ASN 43 −10.032 4.922 −6.7571.00 0.27 1SG 350 ATOM 350 OD1 ASN 43 −8.971 5.494 −7.010 1.00 0.27 1SG351 ATOM 351 ND2 ASN 43 −11.148 5.031 −7.530 1.00 0.27 1SG 352 ATOM 352C ASN 43 −11.209 3.374 −3.530 1.00 0.27 1SG 353 ATOM 353 O ASN 43−12.063 2.504 −3.358 1.00 0.27 1SG 354 ATOM 354 N PHE 44 −10.149 3.506−2.721 1.00 0.34 1SG 355 ATOM 355 CA PHE 44 −9.926 2.549 −1.684 1.000.34 1SG 356 ATOM 356 CB PHE 44 −8.650 2.813 −0.870 1.00 0.34 1SG 357ATOM 357 CG PHE 44 −7.497 2.175 −1.565 1.00 0.34 1SG 358 ATOM 358 CD1PHE 44 −6.837 2.808 −2.593 1.00 0.34 1SG 359 ATOM 359 CD2 PHE 44 −7.0690.931 −1.161 1.00 0.34 1SG 360 ATOM 360 CE1 PHE 44 −5.771 2.199 −3.2131.00 0.34 1SG 361 ATOM 361 CE2 PHE 44 −6.005 0.316 −1.772 1.00 0.34 1SG362 ATOM 362 CZ PHE 44 −5.353 0.957 −2.798 1.00 0.34 1SG 363 ATOM 363 CPHE 44 −11.061 2.500 −0.726 1.00 0.34 1SG 364 ATOM 364 O PHE 44 −11.5411.414 −0.406 1.00 0.34 1SG 365 ATOM 365 N LEU 45 −11.518 3.663 −0.2371.00 0.31 1SG 366 ATOM 366 CA LEU 45 −12.552 3.700 0.754 1.00 0.31 1SG367 ATOM 367 CB LEU 45 −12.688 5.087 1.406 1.00 0.31 1SG 368 ATOM 368 CGLEU 45 −11.416 5.487 2.178 1.00 0.31 1SG 369 ATOM 369 CD2 LEU 45 −10.9374.356 3.105 1.00 0.31 1SG 370 ATOM 370 CD1 LEU 45 −11.601 6.825 2.9091.00 0.31 1SG 371 ATOM 371 C LEU 45 −13.886 3.305 0.183 1.00 0.31 1SG372 ATOM 372 O LEU 45 −14.664 2.596 0.821 1.00 0.31 1SG 373 ATOM 373 NLYS 46 −14.178 3.729 −1.062 1.00 0.29 1SG 374 ATOM 374 CA LYS 46 −15.4843.527 −1.626 1.00 0.29 1SG 375 ATOM 375 CB LYS 46 −15.670 4.084 −3.0601.00 0.29 1SG 376 ATOM 376 CG LYS 46 −15.798 5.611 −3.128 1.00 0.29 1SG377 ATOM 377 CD LYS 46 −15.899 6.178 −4.547 1.00 0.29 1SG 378 ATOM 378CE LYS 46 −16.229 7.674 −4.564 1.00 0.29 1SG 379 ATOM 379 NZ LYS 46−16.585 8.115 −5.932 1.00 0.29 1SG 380 ATOM 380 C LYS 46 −15.815 2.078−1.647 1.00 0.29 1SG 381 ATOM 381 O LYS 46 −16.963 1.705 −1.422 1.000.29 1SG 382 ATOM 382 N LEU 47 −14.831 1.204 −1.904 1.00 0.35 1SG 383ATOM 383 CA LEU 47 −15.176 −0.180 −1.997 1.00 0.35 1SG 384 ATOM 384 CBLEU 47 −13.993 −1.048 −2.451 1.00 0.35 1SG 385 ATOM 385 CG LEU 47−13.534 −0.657 −3.869 1.00 0.35 1SG 386 ATOM 386 CD2 LEU 47 −14.737−0.495 −4.815 1.00 0.35 1SG 387 ATOM 387 CD1 LEU 47 −12.461 −1.617−4.405 1.00 0.35 1SG 388 ATOM 388 C LEU 47 −15.710 −0.682 −0.684 1.000.35 1SG 389 ATOM 389 O LEU 47 −16.683 −1.435 −0.668 1.00 0.35 1SG 390ATOM 390 N PRO 48 −15.120 −0.313 0.419 1.00 0.59 1SG 391 ATOM 391 CA PRO48 −15.596 −0.791 1.683 1.00 0.59 1SG 392 ATOM 392 CD PRO 48 −13.681−0.176 0.457 1.00 0.59 1SG 393 ATOM 393 CB PRO 48 −14.517 −0.443 2.7041.00 0.59 1SG 394 ATOM 394 CG PRO 48 −13.412 0.266 1.899 1.00 0.59 1SG395 ATOM 395 C PRO 48 −16.970 −0.442 2.142 1.00 0.59 1SG 396 ATOM 396 OPRO 48 −17.636 −1.364 2.612 1.00 0.59 1SG 397 ATOM 397 N ASP 49 −17.4420.825 2.045 1.00 0.72 1SG 398 ATOM 398 CA ASP 49 −18.763 1.020 2.5781.00 0.72 1SG 399 ATOM 399 CB ASP 49 −18.898 0.608 4.055 1.00 0.72 1SG400 ATOM 400 CG ASP 49 −20.373 0.348 4.305 1.00 0.72 1SG 401 ATOM 401OD1 ASP 49 −21.174 0.676 3.391 1.00 0.72 1SG 402 ATOM 402 OD2 ASP 49−20.716 −0.180 5.397 1.00 0.72 1SG 403 ATOM 403 C ASP 49 −19.158 2.4652.484 1.00 0.72 1SG 404 ATOM 404 O ASP 49 −18.972 3.112 1.456 1.00 0.721SG 405 ATOM 405 N THR 50 −19.729 3.003 3.586 1.00 0.52 1SG 406 ATOM 406CA THR 50 −20.266 4.337 3.607 1.00 0.52 1SG 407 ATOM 407 CB THR 50−21.195 4.592 4.756 1.00 0.52 1SG 408 ATOM 408 OG1 THR 50 −22.291 3.6904.705 1.00 0.52 1SG 409 ATOM 409 CG2 THR 50 −21.702 6.042 4.661 1.000.52 1SG 410 ATOM 410 C THR 50 −19.164 5.337 3.688 1.00 0.52 1SG 411ATOM 411 O THR 50 −18.225 5.204 4.473 1.00 0.52 1SG 412 ATOM 412 N ASP51 −19.267 6.384 2.849 1.00 0.34 1SG 413 ATOM 413 CA ASP 51 −18.2457.381 2.831 1.00 0.34 1SG 414 ATOM 414 CB ASP 51 −17.485 7.415 1.4931.00 0.34 1SG 415 ATOM 415 CG ASP 51 −16.830 6.057 1.304 1.00 0.34 1SG416 ATOM 416 OD1 ASP 51 −16.289 5.516 2.308 1.00 0.34 1SG 417 ATOM 417OD2 ASP 51 −16.880 5.522 0.163 1.00 0.34 1SG 418 ATOM 418 C ASP 51−18.917 8.703 2.988 1.00 0.34 1SG 419 ATOM 419 O ASP 51 −19.929 8.9842.345 1.00 0.34 1SG 420 ATOM 420 N CYS 52 −18.360 9.556 3.867 1.00 0.461SG 421 ATOM 421 CA CYS 52 −18.920 10.858 4.044 1.00 0.46 1SG 422 ATOM422 CB CYS 52 −18.650 11.458 5.431 1.00 0.46 1SG 423 ATOM 423 SG CYS 52−19.343 13.125 5.631 1.00 0.46 1SG 424 ATOM 424 C CYS 52 −18.234 11.7253.055 1.00 0.46 1SG 425 ATOM 425 O CYS 52 −17.026 11.946 3.136 1.00 0.461SG 426 ATOM 426 N ARG 53 −18.996 12.229 2.071 1.00 0.69 1SG 427 ATOM427 CA ARG 53 −18.360 13.053 1.098 1.00 0.69 1SG 428 ATOM 428 CB ARG 53−19.064 13.056 −0.270 1.00 0.69 1SG 429 ATOM 429 CG ARG 53 −19.27111.666 −0.875 1.00 0.69 1SG 430 ATOM 430 CD ARG 53 −19.540 11.687 −2.3831.00 0.69 1SG 431 ATOM 431 NE ARG 53 −20.669 12.625 −2.640 1.00 0.69 1SG432 ATOM 432 CZ ARG 53 −20.967 12.991 −3.920 1.00 0.69 1SG 433 ATOM 433NH1 ARG 53 −20.285 12.438 −4.966 1.00 0.69 1SG 434 ATOM 434 NH2 ARG 53−21.940 13.919 −4.159 1.00 0.69 1SG 435 ATOM 435 C ARG 53 −18.453 14.4391.616 1.00 0.69 1SG 436 ATOM 436 O ARG 53 −19.490 15.089 1.499 1.00 0.691SG 437 ATOM 437 N GLN 54 −17.368 14.934 2.229 1.00 0.77 1SG 438 ATOM438 CA GLN 54 −17.441 16.286 2.671 1.00 0.77 1SG 439 ATOM 439 CB GLN 54−16.208 16.737 3.465 1.00 0.77 1SG 440 ATOM 440 CG GLN 54 −16.224 16.2754.915 1.00 0.77 1SG 441 ATOM 441 CD GLN 54 −17.161 17.230 5.629 1.000.77 1SG 442 ATOM 442 OE1 GLN 54 −18.167 16.823 6.208 1.00 0.77 1SG 443ATOM 443 NE2 GLN 54 −16.818 18.546 5.595 1.00 0.77 1SG 444 ATOM 444 CGLN 54 −17.472 17.109 1.441 1.00 0.77 1SG 445 ATOM 445 O GLN 54 −16.53917.054 0.641 1.00 0.77 1SG 446 ATOM 446 N THR 55 −18.560 17.876 1.2401.00 0.77 1SG 447 ATOM 447 CA THR 55 −18.509 18.742 0.111 1.00 0.77 1SG448 ATOM 448 CB THR 55 −19.755 19.557 −0.115 1.00 0.77 1SG 449 ATOM 449OG1 THR 55 −19.626 20.305 −1.315 1.00 0.77 1SG 450 ATOM 450 CG2 THR 55−19.995 20.497 1.082 1.00 0.77 1SG 451 ATOM 451 C THR 55 −17.384 19.6430.460 1.00 0.77 1SG 452 ATOM 452 O THR 55 −17.324 20.151 1.581 1.00 0.771SG 453 ATOM 453 N PRO 56 −16.464 19.758 −0.463 1.00 0.67 1SG 454 ATOM454 CA PRO 56 −15.255 20.506 −0.271 1.00 0.67 1SG 455 ATOM 455 CD PRO 56−16.748 19.521 −1.867 1.00 0.67 1SG 456 ATOM 456 CB PRO 56 −14.62920.676 −1.656 1.00 0.67 1SG 457 ATOM 457 CG PRO 56 −15.378 19.666 −2.5481.00 0.67 1SG 458 ATOM 458 C PRO 56 −15.597 21.816 0.334 1.00 0.67 1SG459 ATOM 459 O PRO 56 −16.059 22.702 −0.386 1.00 0.67 1SG 460 ATOM 460 NPRO 57 −15.403 21.902 1.628 1.00 0.40 1SG 461 ATOM 461 CA PRO 57 −15.67823.109 2.347 1.00 0.40 1SG 462 ATOM 462 CD PRO 57 −14.415 21.078 2.3051.00 0.40 1SG 463 ATOM 463 CB PRO 57 −15.134 22.883 3.755 1.00 0.40 1SG464 ATOM 464 CG PRO 57 −13.965 21.909 3.520 1.00 0.40 1SG 465 ATOM 465 CPRO 57 −14.909 24.146 1.613 1.00 0.40 1SG 466 ATOM 466 O PRO 57 −15.41725.243 1.393 1.00 0.40 1SG 467 ATOM 467 N PHE 58 −13.670 23.798 1.2311.00 0.44 1SG 468 ATOM 468 CA PHE 58 −12.906 24.651 0.385 1.00 0.44 1SG469 ATOM 469 CB PHE 58 −12.332 25.909 1.060 1.00 0.44 1SG 470 ATOM 470CG PHE 58 −11.949 26.836 −0.047 1.00 0.44 1SG 471 ATOM 471 CD1 PHE 58−12.895 27.653 −0.618 1.00 0.44 1SG 472 ATOM 472 CD2 PHE 58 −10.66026.899 −0.522 1.00 0.44 1SG 473 ATOM 473 CE1 PHE 58 −12.566 28.511−1.640 1.00 0.44 1SG 474 ATOM 474 CE2 PHE 58 −10.319 27.754 −1.545 1.000.44 1SG 475 ATOM 475 CZ PHE 58 −11.275 28.563 −2.106 1.00 0.44 1SG 476ATOM 476 C PHE 58 −11.762 23.820 −0.080 1.00 0.44 1SG 477 ATOM 477 O PHE58 −11.407 22.825 0.551 1.00 0.44 1SG 478 ATOM 478 N LEU 59 −11.17724.197 −1.226 1.00 0.77 1SG 479 ATOM 479 CA LEU 59 −10.062 23.479 −1.7541.00 0.77 1SG 480 ATOM 480 CB LEU 59 −9.588 24.073 −3.090 1.00 0.77 1SG481 ATOM 481 CG LEU 59 −8.387 23.347 −3.715 1.00 0.77 1SG 482 ATOM 482CD2 LEU 59 −7.773 24.185 −4.846 1.00 0.77 1SG 483 ATOM 483 CD1 LEU 59−8.753 21.920 −4.153 1.00 0.77 1SG 484 ATOM 484 C LEU 59 −8.945 23.621−0.773 1.00 0.77 1SG 485 ATOM 485 O LEU 59 −8.269 22.651 −0.436 1.000.77 1SG 486 ATOM 486 N VAL 60 −8.736 24.853 −0.274 1.00 0.78 1SG 487ATOM 487 CA VAL 60 −7.677 25.107 0.654 1.00 0.78 1SG 488 ATOM 488 CB VAL60 −6.503 25.817 0.047 1.00 0.78 1SG 489 ATOM 489 CG1 VAL 60 −5.88324.908 −1.030 1.00 0.78 1SG 490 ATOM 490 CG2 VAL 60 −6.987 27.175 −0.4831.00 0.78 1SG 491 ATOM 491 C VAL 60 −8.214 25.987 1.741 1.00 0.78 1SG492 ATOM 492 O VAL 60 −9.418 26.215 1.831 1.00 0.78 1SG 493 ATOM 493 NLEU 61 −7.316 26.477 2.624 1.00 0.70 1SG 494 ATOM 494 CA LEU 61 −7.72327.320 3.715 1.00 0.70 1SG 495 ATOM 495 CB LEU 61 −7.455 26.690 5.0971.00 0.70 1SG 496 ATOM 496 CG LEU 61 −8.199 25.362 5.335 1.00 0.70 1SG497 ATOM 497 CD2 LEU 61 −8.070 24.892 6.788 1.00 0.70 1SG 498 ATOM 498CG1 LEU 61 −7.757 24.280 4.339 1.00 0.70 1SG 499 ATOM 499 C LEU 61−6.896 28.562 3.658 1.00 0.70 1SG 500 ATOM 500 O LEU 61 −5.714 28.5213.326 1.00 0.70 1SG 501 ATOM 501 N LEU 62 −7.514 29.716 3.986 1.00 0.711SG 502 ATOM 502 CA LEU 62 −6.768 30.938 3.976 1.00 0.71 1SG 503 ATOM503 CB LEU 62 −7.465 32.086 3.234 1.00 0.71 1SG 504 ATOM 504 CG LEU 62−6.644 33.392 3.230 1.00 0.71 1SG 505 ATOM 505 CD2 LEU 62 −7.482 34.5732.708 1.00 0.71 1SG 506 ATOM 506 CD1 LEU 62 −5.313 33.227 2.485 1.000.71 1SG 507 ATOM 507 C LEU 62 −6.607 31.369 5.399 1.00 0.71 1SG 508ATOM 508 O LEU 62 −7.572 31.429 6.157 1.00 0.71 1SG 509 ATOM 509 N VAL63 −5.358 31.676 5.795 1.00 0.63 1SG 510 ATOM 510 CA VAL 63 −5.11232.105 7.138 1.00 0.63 1SG 511 ATOM 511 CB VAL 63 −4.500 31.049 8.0121.00 0.63 1SG 512 ATOM 512 CG1 VAL 63 −5.519 29.909 8.174 1.00 0.63 1SG513 ATOM 513 CG2 VAL 63 −3.158 30.612 7.400 1.00 0.63 1SG 514 ATOM 514 CVAL 63 −4.148 33.237 7.080 1.00 0.63 1SG 515 ATOM 515 O VAL 63 −3.69533.631 6.008 1.00 0.63 1SG 516 ATOM 516 N THR 64 −3.833 33.805 8.2581.00 0.55 1SG 517 ATOM 517 CA THR 64 −2.912 34.895 8.321 1.00 0.55 1SG518 ATOM 518 CB THR 64 −2.812 35.511 9.686 1.00 0.55 1SG 519 ATOM 519OG1 THR 64 −1.985 36.665 9.645 1.00 0.55 1SG 520 ATOM 520 CG2 THR 64−2.235 34.468 10.657 1.00 0.55 1SG 521 ATOM 521 C THR 64 −1.565 34.3707.951 1.00 0.55 1SG 522 ATOM 522 O THR 64 −1.332 33.162 7.950 1.00 0.551SG 523 ATOM 523 N SER 65 −0.642 35.286 7.610 1.00 0.43 1SG 524 ATOM 524CA SER 65 0.675 34.909 7.200 1.00 0.43 1SG 525 ATOM 525 CB SER 65 1.53936.117 6.794 1.00 0.43 1SG 526 ATOM 526 OG SER 65 2.831 35.680 6.3941.00 0.43 1SG 527 ATOM 527 C SER 65 1.354 34.238 8.348 1.00 0.43 1SG 528ATOM 528 O SER 65 2.134 33.306 8.160 1.00 0.43 1SG 529 ATOM 529 N SER 661.074 34.709 9.574 1.00 0.29 1SG 530 ATOM 530 CA SER 66 1.726 34.20910.748 1.00 0.29 1SG 531 ATOM 531 CB SER 66 1.346 34.989 12.021 1.000.29 1SG 532 ATOM 532 OG SER 66 −0.027 34.797 12.324 1.00 0.29 1SG 533ATOM 533 C SER 66 1.392 32.767 10.987 1.00 0.29 1SG 534 ATOM 534 O SER66 2.265 31.991 11.372 1.00 0.29 1SG 535 ATOM 535 N HIS 67 0.130 32.35010.763 1.00 0.36 1SG 536 ATOM 536 CA HIS 67 −0.218 31.006 11.130 1.000.36 1SG 537 ATOM 537 ND1 HIS 67 −2.715 32.134 13.771 1.00 0.36 1SG 538ATOM 538 CG HIS 67 −1.578 31.715 13.120 1.00 0.36 1SG 539 ATOM 539 CBHIS 67 −1.576 30.933 11.841 1.00 0.36 1SG 540 ATOM 540 NE2 HIS 67 −0.99132.840 14.985 1.00 0.36 1SG 541 ATOM 541 CD2 HIS 67 −0.533 32.155 13.8741.00 0.36 1SG 542 ATOM 542 CE1 HIS 67 −2.307 32.801 14.880 1.00 0.36 1SG543 ATOM 543 C HIS 67 −0.295 30.124 9.924 1.00 0.36 1SG 544 ATOM 544 OHIS 67 −1.352 29.578 9.616 1.00 0.36 1SG 545 ATOM 545 N LYS 68 0.83529.932 9.224 1.00 0.45 1SG 546 ATOM 546 CA LYS 68 0.824 29.091 8.0631.00 0.45 1SG 547 ATOM 547 CB LYS 68 2.174 29.070 7.330 1.00 0.45 1SG548 ATOM 548 CG LYS 68 2.550 30.411 6.699 1.00 0.45 1SG 549 ATOM 549 CDLYS 68 4.020 30.492 6.284 1.00 0.45 1SG 550 ATOM 550 CE LYS 68 4.40931.828 5.646 1.00 0.45 1SG 551 ATOM 551 NZ LYS 68 3.819 31.939 4.2921.00 0.45 1SG 552 ATOM 552 C LYS 68 0.532 27.682 8.484 1.00 0.45 1SG 553ATOM 553 O LYS 68 −0.273 26.993 7.860 1.00 0.45 1SG 554 ATOM 554 N GLN69 1.183 27.228 9.569 1.00 0.39 1SG 555 ATOM 555 CA GLN 69 1.062 25.87310.026 1.00 0.39 1SG 556 ATOM 556 CB GLN 69 2.057 25.530 11.147 1.000.39 1SG 557 ATOM 557 CG GLN 69 3.517 25.565 10.688 1.00 0.39 1SG 558ATOM 558 CD GLN 69 4.400 25.212 11.878 1.00 0.39 1SG 559 ATOM 559 OE1GLN 69 5.623 25.154 11.765 1.00 0.39 1SG 560 ATOM 560 NE2 GLN 69 3.76224.961 13.053 1.00 0.39 1SG 561 ATOM 561 C GLN 69 −0.318 25.587 10.5431.00 0.39 1SG 562 ATOM 562 O GLN 69 −0.856 24.504 10.317 1.00 0.39 1SG563 ATOM 563 N LEU 70 −0.929 26.561 11.240 1.00 0.36 1SG 564 ATOM 564 CALEU 70 −2.190 26.373 11.905 1.00 0.36 1SG 565 ATOM 565 CB LEU 70 −2.61527.606 12.720 1.00 0.36 1SG 566 ATOM 566 CG LEU 70 −1.656 27.930 13.8811.00 0.36 1SG 567 ATOM 567 CD2 LEU 70 −2.248 28.996 14.816 1.00 0.36 1SG568 ATOM 568 CD1 LEU 70 −0.257 28.304 13.364 1.00 0.36 1SG 569 ATOM 569C LEU 70 −3.292 26.078 10.931 1.00 0.36 1SG 570 ATOM 570 O LEU 70 −4.19225.294 11.223 1.00 0.36 1SG 571 ATOM 571 N ALA 71 −3.234 26.688 9.7391.00 0.43 1SG 572 ATOM 572 CA ALA 71 −4.249 26.641 8.721 1.00 0.43 1SG573 ATOM 573 CB ALA 71 −3.911 27.530 7.513 1.00 0.43 1SG 574 ATOM 574 CALA 71 −4.433 25.255 8.194 1.00 0.43 1SG 575 ATOM 575 O ALA 71 −5.45524.950 7.585 1.00 0.43 1SG 576 ATOM 576 N GLU 72 −3.464 24.368 8.4441.00 0.55 1SG 577 ATOM 577 CA GLU 72 −3.360 23.124 7.748 1.00 0.55 1SG578 ATOM 578 CB GLU 72 −2.279 22.213 8.354 1.00 0.55 1SG 579 ATOM 579 CGGLU 72 −1.881 21.052 7.443 1.00 0.55 1SG 580 ATOM 580 CD GLU 72 −0.57420.478 7.968 1.00 0.55 1SG 581 ATOM 581 OE1 GLU 72 −0.231 20.759 9.1471.00 0.55 1SG 582 ATOM 582 OE2 GLU 72 0.102 19.751 7.193 1.00 0.55 1SG583 ATOM 583 C GLU 72 −4.637 22.335 7.643 1.00 0.55 1SG 584 ATOM 584 OGLU 72 −4.963 21.924 6.532 1.00 0.55 1SG 585 ATOM 585 N ARG 73 −5.44522.094 8.698 1.00 0.75 1SG 586 ATOM 586 CA ARG 73 −6.461 21.157 8.2941.00 0.75 1SG 587 ATOM 587 CB ARG 73 −5.970 19.704 8.430 1.00 0.75 1SG588 ATOM 588 CG ARG 73 −4.755 19.390 7.554 1.00 0.75 1SG 589 ATOM 589 CDARG 73 −4.076 18.062 7.886 1.00 0.75 1SG 590 ATOM 590 NE ARG 73 −2.92217.905 6.957 1.00 0.75 1SG 591 ATOM 591 CZ ARG 73 −3.064 17.184 5.8041.00 0.75 1SG 592 ATOM 592 NH1 ARG 73 −4.254 16.580 5.524 1.00 0.75 1SG593 ATOM 593 NH2 ARG 73 −2.018 17.072 4.936 1.00 0.75 1SG 594 ATOM 594 CARG 73 −7.741 21.229 9.072 1.00 0.75 1SG 595 ATOM 595 O ARG 73 −8.64222.015 8.783 1.00 0.75 1SG 596 ATOM 596 N MET 74 −7.809 20.357 10.0941.00 0.85 1SG 597 ATOM 597 CA MET 74 −8.954 19.983 10.879 1.00 0.85 1SG598 ATOM 598 CB MET 74 −8.564 19.026 12.012 1.00 0.85 1SG 599 ATOM 599CG MET 74 −9.542 19.015 13.191 1.00 0.85 1SG 600 ATOM 600 SD MET 74−11.142 18.203 12.918 1.00 0.85 1SG 601 ATOM 601 CE MET 74 −11.90518.978 14.369 1.00 0.85 1SG 602 ATOM 602 C MET 74 −9.671 21.097 11.5541.00 0.85 1SG 603 ATOM 603 O MET 74 −10.901 21.117 11.532 1.00 0.85 1SG604 ATOM 604 N ALA 75 −8.947 22.051 12.158 1.00 0.71 1SG 605 ATOM 605 CAALA 75 −9.616 22.982 13.017 1.00 0.71 1SG 606 ATOM 606 CB ALA 75 −8.66024.035 13.601 1.00 0.71 1SG 607 ATOM 607 C ALA 75 −10.706 23.724 12.3131.00 0.71 1SG 608 ATOM 608 O ALA 75 −11.857 23.680 12.745 1.00 0.71 1SG609 ATOM 609 N ILE 76 −10.410 24.390 11.186 1.00 0.82 1SG 610 ATOM 610CA ILE 76 −11.470 25.194 10.663 1.00 0.82 1SG 611 ATOM 611 CB ILE 76−10.958 26.329 9.795 1.00 0.82 1SG 612 ATOM 612 CG2 ILE 76 −10.05327.175 10.704 1.00 0.82 1SG 613 ATOM 613 CG1 ILE 76 −10.238 25.896 8.5051.00 0.82 1SG 614 ATOM 614 CD1 ILE 76 −11.131 25.728 7.275 1.00 0.82 1SG615 ATOM 615 C ILE 76 −12.525 24.364 9.989 1.00 0.82 1SG 616 ATOM 616 OILE 76 −13.663 24.305 10.451 1.00 0.82 1SG 617 ATOM 617 N ARG 77 −12.16923.681 8.889 1.00 0.87 1SG 618 ATOM 618 CA ARG 77 −13.129 22.965 8.0941.00 0.87 1SG 619 ATOM 619 CB ARG 77 −12.604 22.607 6.695 1.00 0.87 1SG620 ATOM 620 CG ARG 77 −11.406 21.656 6.729 1.00 0.87 1SG 621 ATOM 621CD ARG 77 −11.172 20.920 5.410 1.00 0.87 1SG 622 ATOM 622 NE ARG 77−10.385 21.801 4.509 1.00 0.87 1SG 623 ATOM 623 CZ ARG 77 −9.386 21.2463.769 1.00 0.87 1SG 624 ATOM 624 NH1 ARG 77 −9.079 19.928 3.950 1.000.87 1SG 625 ATOM 625 NH2 ARG 77 −8.705 22.009 2.866 1.00 0.87 1SG 626ATOM 626 C ARG 77 −13.568 21.662 8.685 1.00 0.87 1SG 627 ATOM 627 O ARG77 −14.759 21.353 8.720 1.00 0.87 1SG 628 ATOM 628 N GLN 78 −12.60920.871 9.194 1.00 0.44 1SG 629 ATOM 629 CA GLN 78 −12.886 19.506 9.5331.00 0.44 1SG 630 ATOM 630 CB GLN 78 −11.636 18.704 9.933 1.00 0.44 1SG631 ATOM 631 CG GLN 78 −11.930 17.212 10.116 1.00 0.44 1SG 632 ATOM 632CD GLN 78 −10.613 16.446 10.150 1.00 0.44 1SG 633 ATOM 633 OE1 GLN 78−9.690 16.791 10.885 1.00 0.44 1SG 634 ATOM 634 NE2 GLN 78 −10.52215.371 9.320 1.00 0.44 1SG 635 ATOM 635 C GLN 78 −13.923 19.399 10.6011.00 0.44 1SG 636 ATOM 636 O GLN 78 −14.679 18.428 10.618 1.00 0.44 1SG637 ATOM 637 N THR 79 −13.998 20.386 11.511 1.00 0.16 1SG 638 ATOM 638CA THR 79 −14.960 20.320 12.572 1.00 0.16 1SG 639 ATOM 639 CB THR 79−14.977 21.565 13.406 1.00 0.16 1SG 640 ATOM 640 OG1 THR 79 −13.70121.777 13.991 1.00 0.16 1SG 641 ATOM 641 CG2 THR 79 −16.041 21.41014.503 1.00 0.16 1SG 642 ATOM 642 C THR 79 −16.305 20.185 11.941 1.000.16 1SG 643 ATOM 643 O THR 79 −17.139 19.410 12.408 1.00 0.16 1SG 644ATOM 644 N TRP 80 −16.540 20.918 10.843 1.00 0.24 1SG 645 ATOM 645 CATRP 80 −17.793 20.878 10.150 1.00 0.24 1SG 646 ATOM 646 CB TRP 80−17.852 21.854 8.961 1.00 0.24 1SG 647 ATOM 647 CG TRP 80 −19.193 21.9108.264 1.00 0.24 1SG 648 ATOM 648 CD2 TRP 80 −19.673 20.922 7.336 1.000.24 1SG 649 ATOM 649 CD1 TRP 80 −20.177 22.848 8.371 1.00 0.24 1SG 650ATOM 650 NE1 TRP 80 −21.239 22.512 7.564 1.00 0.24 1SG 651 ATOM 651 CE2TRP 80 −20.942 21.328 6.924 1.00 0.24 1SG 652 ATOM 652 CE3 TRP 80−19.104 19.774 6.868 1.00 0.24 1SG 653 ATOM 653 CZ2 TRP 80 −21.66520.585 6.031 1.00 0.24 1SG 654 ATOM 654 CZ3 TRP 80 −19.834 19.028 5.9701.00 0.24 1SG 655 ATOM 655 CH2 TRP 80 −21.090 19.425 5.560 1.00 0.24 1SG656 ATOM 656 C TRP 80 −17.976 19.510 9.587 1.00 0.24 1SG 657 ATOM 657 OTRP 80 −19.104 19.020 9.510 1.00 0.24 1SG 658 ATOM 658 N GLY 81 −16.85318.859 9.208 1.00 0.56 1SG 659 ATOM 659 CA GLY 81 −16.891 17.595 8.5311.00 0.56 1SG 660 ATOM 660 C GLY 81 −17.727 16.678 9.327 1.00 0.56 1SG661 ATOM 661 O GLY 81 −18.666 16.085 8.797 1.00 0.56 1SG 662 ATOM 662 NLYS 82 −17.413 16.597 10.629 1.00 1.02 1SG 663 ATOM 663 CA LYS 82−18.190 15.850 11.561 1.00 1.02 1SG 664 ATOM 664 CB LYS 82 −19.54016.524 11.839 1.00 1.02 1SG 665 ATOM 665 CG LYS 82 −19.442 17.932 12.4161.00 1.02 1SG 666 ATOM 666 CD LYS 82 −18.963 17.979 13.862 1.00 1.02 1SG667 ATOM 667 CE LYS 82 −18.993 19.394 14.434 1.00 1.02 1SG 668 ATOM 668NZ LYS 82 −18.828 19.339 15.894 1.00 1.02 1SG 669 ATOM 669 C LYS 82−18.543 14.522 10.995 1.00 1.02 1SG 670 ATOM 670 O LYS 82 −19.633 14.40010.432 1.00 1.02 1SG 671 ATOM 671 N GLU 83 −17.624 13.532 11.036 1.001.19 1SG 672 ATOM 672 CA GLU 83 −18.159 12.240 10.749 1.00 1.19 1SG 673ATOM 673 CB GLU 83 −17.233 11.048 10.980 1.00 1.19 1SG 674 ATOM 674 CGGLU 83 −18.055 9.775 11.240 1.00 1.19 1SG 675 ATOM 675 CD GLU 83 −18.9309.437 10.034 1.00 1.19 1SG 676 ATOM 676 OE1 GLU 83 −18.987 10.247 9.0711.00 1.19 1SG 677 ATOM 677 OE2 GLU 83 −19.549 8.339 10.060 1.00 1.19 1SG678 ATOM 678 C GLU 83 −19.113 12.158 11.852 1.00 1.19 1SG 679 ATOM 679 OGLU 83 −20.273 11.801 11.684 1.00 1.19 1SG 680 ATOM 680 N ARG 84 −18.58112.538 13.017 1.00 0.97 1SG 681 ATOM 681 CA ARG 84 −19.338 12.800 14.1821.00 0.97 1SG 682 ATOM 682 CB ARG 84 −19.949 11.577 14.881 1.00 0.97 1SG683 ATOM 683 CG ARG 84 −19.129 10.354 15.283 1.00 0.97 1SG 684 ATOM 684CD ARG 84 −20.103 9.326 15.875 1.00 0.97 1SG 685 ATOM 685 NE ARG 84−19.480 7.978 15.939 1.00 0.97 1SG 686 ATOM 686 CZ ARG 84 −19.478 7.17214.837 1.00 0.97 1SG 687 ATOM 687 NH1 ARG 84 −19.700 7.685 13.594 1.000.97 1SG 688 ATOM 688 NH2 ARG 84 −19.190 5.849 14.985 1.00 0.97 1SG 689ATOM 689 C ARG 84 −18.446 13.546 15.089 1.00 0.97 1SG 690 ATOM 690 O ARG84 −18.148 13.082 16.189 1.00 0.97 1SG 691 ATOM 691 N MET 85 −17.96514.724 14.628 1.00 0.74 1SG 692 ATOM 692 CA MET 85 −17.152 15.430 15.5571.00 0.74 1SG 693 ATOM 693 CB MET 85 −16.546 16.745 15.045 1.00 0.74 1SG694 ATOM 694 CG MET 85 −15.534 17.309 16.045 1.00 0.74 1SG 695 ATOM 695SD MET 85 −14.732 18.858 15.559 1.00 0.74 1SG 696 ATOM 696 CE MET 85−13.467 18.759 16.857 1.00 0.74 1SG 697 ATOM 697 C MET 85 −18.061 15.76516.679 1.00 0.74 1SG 698 ATOM 698 O MET 85 −17.875 15.279 17.787 1.000.74 1SG 699 ATOM 699 N VAL 86 −19.135 16.530 16.389 1.00 0.61 1SG 700ATOM 700 CA VAL 86 −20.071 16.830 17.429 1.00 0.61 1SG 701 ATOM 701 CBVAL 86 −19.690 17.976 18.300 1.00 0.61 1SG 702 ATOM 702 CG1 VAL 86−20.824 18.138 19.322 1.00 0.61 1SG 703 ATOM 703 CG2 VAL 86 −18.27917.752 18.867 1.00 0.61 1SG 704 ATOM 704 C VAL 86 −21.335 17.279 16.7921.00 0.61 1SG 705 ATOM 705 O VAL 86 −21.405 18.392 16.276 1.00 0.61 1SG706 ATOM 706 N LYS 87 −22.376 16.425 16.812 1.00 0.60 1SG 707 ATOM 707CA LYS 87 −23.661 16.775 16.267 1.00 0.60 1SG 708 ATOM 708 CB LYS 87−24.250 18.062 16.871 1.00 0.60 1SG 709 ATOM 709 CG LYS 87 −24.67717.936 18.335 1.00 0.60 1SG 710 ATOM 710 CD LYS 87 −24.999 19.281 18.9941.00 0.60 1SG 711 ATOM 711 CE LYS 87 −26.162 20.030 18.336 1.00 0.60 1SG712 ATOM 712 NZ LYS 87 −25.754 20.547 17.009 1.00 0.60 1SG 713 ATOM 713C LYS 87 −23.588 16.988 14.785 1.00 0.60 1SG 714 ATOM 714 O LYS 87−24.621 17.036 14.119 1.00 0.60 1SG 715 ATOM 715 N GLY 88 −22.377 17.10914.212 1.00 0.66 1SG 716 ATOM 716 CA GLY 88 −22.298 17.385 12.820 1.000.66 1SG 717 ATOM 717 C GLY 88 −22.937 16.263 12.093 1.00 0.66 1SG 718ATOM 718 O GLY 88 −23.810 16.470 11.253 1.00 0.66 1SG 719 ATOM 719 N LYS89 −22.543 15.020 12.409 1.00 0.73 1SG 720 ATOM 720 CA LYS 89 −23.15513.977 11.655 1.00 0.73 1SG 721 ATOM 721 CB LYS 89 −22.243 13.372 10.5711.00 0.73 1SG 722 ATOM 722 CG LYS 89 −22.930 12.258 9.774 1.00 0.73 1SG723 ATOM 723 CD LYS 89 −22.220 11.887 8.471 1.00 0.73 1SG 724 ATOM 724CE LYS 89 −22.925 10.778 7.685 1.00 0.73 1SG 725 ATOM 725 NZ LYS 89−24.227 11.265 7.171 1.00 0.73 1SG 726 ATOM 726 C LYS 89 −23.549 12.87112.571 1.00 0.73 1SG 727 ATOM 727 O LYS 89 −24.668 12.824 13.072 1.000.73 1SG 728 ATOM 728 N GLN 90 −22.602 11.954 12.809 1.00 0.62 1SG 729ATOM 729 CA GLN 90 −22.833 10.747 13.537 1.00 0.62 1SG 730 ATOM 730 CBGLN 90 −21.688 9.733 13.405 1.00 0.62 1SG 731 ATOM 731 CG GLN 90 −21.3949.317 11.955 1.00 0.62 1SG 732 ATOM 732 CD GLN 90 −22.647 8.741 11.3141.00 0.62 1SG 733 ATOM 733 OE1 GLN 90 −23.719 9.345 11.347 1.00 0.62 1SG734 ATOM 734 NE2 GLN 90 −22.500 7.540 10.693 1.00 0.62 1SG 735 ATOM 735C GLN 90 −23.146 11.031 14.973 1.00 0.62 1SG 736 ATOM 736 O GLN 90−23.858 10.259 15.612 1.00 0.62 1SG 737 ATOM 737 N LEU 91 −22.608 12.11515.559 1.00 0.42 1SG 738 ATOM 738 CA LEU 91 −23.000 12.330 16.915 1.000.42 1SG 739 ATOM 739 CB LEU 91 −22.292 13.498 17.612 1.00 0.42 1SG 740ATOM 740 CG LEU 91 −20.811 13.187 17.878 1.00 0.42 1SG 741 ATOM 741 CD2LEU 91 −20.634 11.748 18.390 1.00 0.42 1SG 742 ATOM 742 CD1 LEU 91−20.187 14.229 18.814 1.00 0.42 1SG 743 ATOM 743 C LEU 91 −24.460 12.60416.885 1.00 0.42 1SG 744 ATOM 744 O LEU 91 −25.214 12.123 17.729 1.000.42 1SG 745 ATOM 745 N LYS 92 −24.896 13.383 15.883 1.00 0.60 1SG 746ATOM 746 CA LYS 92 −26.292 13.651 15.774 1.00 0.60 1SG 747 ATOM 747 CBLYS 92 −26.644 14.672 14.680 1.00 0.60 1SG 748 ATOM 748 CG LYS 92−28.136 15.011 14.655 1.00 0.60 1SG 749 ATOM 749 CD LYS 92 −28.48316.250 13.826 1.00 0.60 1SG 750 ATOM 750 CE LYS 92 −28.715 15.952 12.3431.00 0.60 1SG 751 ATOM 751 NZ LYS 92 −29.065 17.199 11.627 1.00 0.60 1SG752 ATOM 752 C LYS 92 −26.989 12.370 15.436 1.00 0.60 1SG 753 ATOM 753 OLYS 92 −28.072 12.097 15.950 1.00 0.60 1SG 754 ATOM 754 N THR 93 −26.37811.534 14.568 1.00 1.03 1SG 755 ATOM 755 CA THR 93 −27.078 10.356 14.1501.00 1.03 1SG 756 ATOM 756 CB THR 93 −26.371 9.541 13.089 1.00 1.03 1SG757 ATOM 757 OG1 THR 93 −27.265 8.573 12.562 1.00 1.03 1SG 758 ATOM 758CG2 THR 93 −25.124 8.842 13.650 1.00 1.03 1SG 759 ATOM 759 C THR 93−27.387 9.505 15.344 1.00 1.03 1SG 760 ATOM 760 O THR 93 −28.561 9.22215.575 1.00 1.03 1SG 761 ATOM 761 N PHE 94 −26.374 9.115 16.158 1.001.22 1SG 762 ATOM 762 CA PHE 94 −26.669 8.347 17.340 1.00 1.22 1SG 763ATOM 763 CB PHE 94 −27.677 7.186 17.153 1.00 1.22 1SG 764 ATOM 764 CGPHE 94 −27.208 6.171 16.174 1.00 1.22 1SG 765 ATOM 765 CD1 PHE 94−27.377 6.372 14.822 1.00 1.22 1SG 766 ATOM 766 CD2 PHE 94 −26.611 5.01416.611 1.00 1.22 1SG 767 ATOM 767 CE1 PHE 94 −26.951 5.431 13.916 1.001.22 1SG 768 ATOM 768 CE2 PHE 94 −26.186 4.069 15.710 1.00 1.22 1SG 769ATOM 769 CZ PHE 94 −26.353 4.276 14.360 1.00 1.22 1SG 770 ATOM 770 C PHE94 −25.428 7.828 18.012 1.00 1.22 1SG 771 ATOM 771 O PHE 94 −25.1358.238 19.134 1.00 1.22 1SG 772 ATOM 772 N PHE 95 −24.659 6.921 17.3641.00 0.99 1SG 773 ATOM 773 CA PHE 95 −23.518 6.345 18.032 1.00 0.99 1SG774 ATOM 774 CB PHE 95 −22.774 5.238 17.264 1.00 0.99 1SG 775 ATOM 775CG PHE 95 −22.844 5.543 15.815 1.00 0.99 1SG 776 ATOM 776 CD1 PHE 95−22.348 6.704 15.293 1.00 0.99 1SG 777 ATOM 777 CD2 PHE 95 −23.401 4.62314.962 1.00 0.99 1SG 778 ATOM 778 CE1 PHE 95 −22.432 6.938 13.943 1.000.99 1SG 779 ATOM 779 CE2 PHE 95 −23.485 4.856 13.612 1.00 0.99 1SG 780ATOM 780 CZ PHE 95 −22.998 6.026 13.092 1.00 0.99 1SG 781 ATOM 781 C PHE95 −22.590 7.366 18.610 1.00 0.99 1SG 782 ATOM 782 O PHE 95 −22.1138.293 17.956 1.00 0.99 1SG 783 ATOM 783 N LEU 96 −22.365 7.170 19.9241.00 0.70 1SG 784 ATOM 784 CA LEU 96 −21.681 7.996 20.880 1.00 0.70 1SG785 ATOM 785 CB LEU 96 −21.886 7.488 22.321 1.00 0.70 1SG 786 ATOM 786CG LEU 96 −23.357 7.424 22.789 1.00 0.70 1SG 787 ATOM 787 CD2 LEU 96−24.173 6.419 21.960 1.00 0.70 1SG 788 ATOM 788 CD1 LEU 96 −24.009 8.81422.827 1.00 0.70 1SG 789 ATOM 789 C LEU 96 −20.191 8.107 20.714 1.000.70 1SG 790 ATOM 790 O LEU 96 −19.636 9.188 20.907 1.00 0.70 1SG 791ATOM 791 N LEU 97 −19.488 7.013 20.363 1.00 0.51 1SG 792 ATOM 792 CA LEU97 −18.051 7.043 20.497 1.00 0.51 1SG 793 ATOM 793 CB LEU 97 −17.5105.819 21.260 1.00 0.51 1SG 794 ATOM 794 CG LEU 97 −17.825 5.746 22.7691.00 0.51 1SG 795 ATOM 795 CD2 LEU 97 −19.263 6.197 23.060 1.00 0.51 1SG796 ATOM 796 CD1 LEU 97 −16.806 6.521 23.612 1.00 0.51 1SG 797 ATOM 797C LEU 97 −17.354 6.998 19.182 1.00 0.51 1SG 798 ATOM 798 O LEU 97−17.968 6.811 18.133 1.00 0.51 1SG 799 ATOM 799 N GLY 98 −16.020 7.22019.233 1.00 0.45 1SG 800 ATOM 800 CA GLY 98 −15.195 7.089 18.069 1.000.45 1SG 801 ATOM 801 C GLY 98 −13.871 7.748 18.297 1.00 0.45 1SG 802ATOM 802 O GLY 98 −13.651 8.412 19.308 1.00 0.45 1SG 803 ATOM 803 N THR99 −12.948 7.561 17.328 1.00 0.65 1SG 804 ATOM 804 CA THR 99 −11.6518.169 17.372 1.00 0.65 1SG 805 ATOM 805 CB THR 99 −10.541 7.278 16.8881.00 0.65 1SG 806 ATOM 806 OG1 THR 99 −10.732 6.935 15.523 1.00 0.65 1SG807 ATOM 807 CG2 THR 99 −10.515 6.008 17.755 1.00 0.65 1SG 808 ATOM 808C THR 99 −11.729 9.345 16.451 1.00 0.65 1SG 809 ATOM 809 O THR 99−12.365 9.276 15.401 1.00 0.65 1SG 810 ATOM 810 N THR 100 −11.068 10.46116.814 1.00 0.80 1SG 811 ATOM 811 CA THR 100 −11.244 11.653 16.034 1.000.80 1SG 812 ATOM 812 CB THR 100 −11.839 12.783 16.829 1.00 0.80 1SG 813ATOM 813 OG1 THR 100 −12.002 13.941 16.022 1.00 0.80 1SG 814 ATOM 814CG2 THR 100 −10.929 13.092 18.026 1.00 0.80 1SG 815 ATOM 815 C THR 100−9.954 12.139 15.473 1.00 0.80 1SG 816 ATOM 816 O THR 100 −8.866 11.74415.880 1.00 0.80 1SG 817 ATOM 817 N SER 101 −10.077 12.999 14.443 1.000.78 1SG 818 ATOM 818 CA SER 101 −8.941 13.635 13.861 1.00 0.78 1SG 819ATOM 819 CB SER 101 −8.940 13.635 12.320 1.00 0.78 1SG 820 ATOM 820 OGSER 101 −8.859 12.302 11.833 1.00 0.78 1SG 821 ATOM 821 C SER 101 −9.03815.064 14.269 1.00 0.78 1SG 822 ATOM 822 O SER 101 −9.008 15.957 13.4231.00 0.78 1SG 823 ATOM 823 N SER 102 −9.163 15.315 15.586 1.00 0.70 1SG824 ATOM 824 CA SER 102 −9.205 16.663 16.067 1.00 0.70 1SG 825 ATOM 825CB SER 102 −10.628 17.185 16.334 1.00 0.70 1SG 826 ATOM 826 OG SER 102−11.245 16.412 17.352 1.00 0.70 1SG 827 ATOM 827 C SER 102 −8.472 16.66917.368 1.00 0.70 1SG 828 ATOM 828 O SER 102 −8.875 16.002 18.318 1.000.70 1SG 829 ATOM 829 N ALA 103 −7.359 17.423 17.436 1.00 0.61 1SG 830ATOM 830 CA ALA 103 −6.562 17.506 18.620 1.00 0.61 1SG 831 ATOM 831 CBALA 103 −5.673 16.274 18.850 1.00 0.61 1SG 832 ATOM 832 C ALA 103 −5.64718.668 18.428 1.00 0.61 1SG 833 ATOM 833 O ALA 103 −5.867 19.512 17.5621.00 0.61 1SG 834 ATOM 834 N ALA 104 −4.580 18.736 19.242 1.00 0.57 1SG835 ATOM 835 CA ALA 104 −3.670 19.836 19.137 1.00 0.57 1SG 836 ATOM 836CB ALA 104 −2.497 19.743 20.127 1.00 0.57 1SG 837 ATOM 837 C ALA 104−3.096 19.817 17.760 1.00 0.57 1SG 838 ATOM 838 O ALA 104 −3.027 20.84717.091 1.00 0.57 1SG 839 ATOM 839 N GLU 105 −2.683 18.627 17.288 1.000.66 1SG 840 ATOM 840 CA GLU 105 −2.110 18.557 15.981 1.00 0.66 1SG 841ATOM 841 CB GLU 105 −1.634 17.145 15.598 1.00 0.66 1SG 842 ATOM 842 CGGLU 105 −0.449 16.656 16.434 1.00 0.66 1SG 843 ATOM 843 CD GLU 105−0.081 15.255 15.967 1.00 0.66 1SG 844 ATOM 844 OE1 GLU 105 −0.78714.728 15.066 1.00 0.66 1SG 845 ATOM 845 OE2 GLU 105 0.908 14.692 16.5081.00 0.66 1SG 846 ATOM 846 C GLU 105 −3.171 18.969 15.018 1.00 0.66 1SG847 ATOM 847 O GLU 105 −4.332 18.583 15.150 1.00 0.66 1SG 848 ATOM 848 NTHR 106 −2.795 19.795 14.027 1.00 0.75 1SG 849 ATOM 849 CA THR 106−3.750 20.248 13.063 1.00 0.75 1SG 850 ATOM 850 CB THR 106 −3.195 21.27612.120 1.00 0.75 1SG 851 ATOM 851 OG1 THR 106 −4.228 21.799 11.299 1.000.75 1SG 852 ATOM 852 CG2 THR 106 −2.096 20.633 11.258 1.00 0.75 1SG 853ATOM 853 C THR 106 −4.181 19.060 12.272 1.00 0.75 1SG 854 ATOM 854 O THR106 −5.343 18.944 11.884 1.00 0.75 1SG 855 ATOM 855 N LYS 107 −3.22818.155 11.991 1.00 0.72 1SG 856 ATOM 856 CA LYS 107 −3.535 16.980 11.2381.00 0.72 1SG 857 ATOM 857 CB LYS 107 −2.280 16.319 10.655 1.00 0.72 1SG858 ATOM 858 CG LYS 107 −1.738 17.024 9.413 1.00 0.72 1SG 859 ATOM 859CD LYS 107 −0.478 16.368 8.840 1.00 0.72 1SG 860 ATOM 860 CE LYS 1070.038 17.027 7.560 1.00 0.72 1SG 861 ATOM 861 NZ LYS 107 1.201 16.2807.029 1.00 0.72 1SG 862 ATOM 862 C LYS 107 −4.294 15.989 12.077 1.000.72 1SG 863 ATOM 863 O LYS 107 −5.215 15.340 11.585 1.00 0.72 1SG 864ATOM 864 N GLU 108 −3.906 15.825 13.357 1.00 0.70 1SG 865 ATOM 865 CAGLU 108 −4.599 14.958 14.274 1.00 0.70 1SG 866 ATOM 866 CB GLU 108−6.105 15.179 14.341 1.00 0.70 1SG 867 ATOM 867 CG GLU 108 −6.496 16.52814.920 1.00 0.70 1SG 868 ATOM 868 CD GLU 108 −6.685 17.492 13.772 1.000.70 1SG 869 ATOM 869 OE1 GLU 108 −6.813 17.011 12.614 1.00 0.70 1SG 870ATOM 870 OE2 GLU 108 −6.717 18.724 14.035 1.00 0.70 1SG 871 ATOM 871 CGLU 108 −4.402 13.528 13.901 1.00 0.70 1SG 872 ATOM 872 O GLU 108 −3.32313.142 13.459 1.00 0.70 1SG 873 ATOM 873 N VAL 109 −5.451 12.685 14.0811.00 0.59 1SG 874 ATOM 874 CA VAL 109 −5.237 11.317 13.720 1.00 0.59 1SG875 ATOM 875 CB VAL 109 −6.245 10.321 14.257 1.00 0.59 1SG 876 ATOM 876CG1 VAL 109 −7.653 10.609 13.714 1.00 0.59 1SG 877 ATOM 877 CG2 VAL 109−5.741 8.902 13.927 1.00 0.59 1SG 878 ATOM 878 C VAL 109 −5.205 11.31312.231 1.00 0.59 1SG 879 ATOM 879 O VAL 109 −6.219 11.355 11.534 1.000.59 1SG 880 ATOM 880 N ASP 110 −3.978 11.318 11.696 1.00 0.49 1SG 881ATOM 881 CA ASP 110 −3.826 11.358 10.284 1.00 0.49 1SG 882 ATOM 882 CBASP 110 −2.453 11.841 9.810 1.00 0.49 1SG 883 ATOM 883 CG ASP 110 −2.36913.303 10.145 1.00 0.49 1SG 884 ATOM 884 OD1 ASP 110 −3.403 13.83710.628 1.00 0.49 1SG 885 ATOM 885 OD2 ASP 110 −1.277 13.891 9.926 1.000.49 1SG 886 ATOM 886 C ASP 110 −3.904 9.973 9.801 1.00 0.49 1SG 887ATOM 887 O ASP 110 −3.821 9.018 10.571 1.00 0.49 1SG 888 ATOM 888 N GLN111 −4.108 9.851 8.486 1.00 0.63 1SG 889 ATOM 889 CA GLN 111 −4.0528.558 7.907 1.00 0.63 1SG 890 ATOM 890 CB GLN 111 −4.457 8.499 6.4431.00 0.63 1SG 891 ATOM 891 CG GLN 111 −4.339 7.064 5.970 1.00 0.63 1SG892 ATOM 892 CD GLN 111 −5.152 6.203 6.921 1.00 0.63 1SG 893 ATOM 893OE1 GLN 111 −4.614 5.611 7.855 1.00 0.63 1SG 894 ATOM 894 NE2 GLN 111−6.485 6.123 6.672 1.00 0.63 1SG 895 ATOM 895 C GLN 111 −2.622 8.1407.976 1.00 0.63 1SG 896 ATOM 896 O GLN 111 −2.316 6.951 8.028 1.00 0.631SG 897 ATOM 897 N GLU 112 −1.712 9.135 7.964 1.00 0.55 1SG 898 ATOM 898CA GLU 112 −0.300 8.892 7.966 1.00 0.55 1SG 899 ATOM 899 CB GLU 1120.576 10.157 7.850 1.00 0.55 1SG 900 ATOM 900 CG GLU 112 0.480 11.1279.029 1.00 0.55 1SG 901 ATOM 901 CD GLU 112 1.554 12.188 8.827 1.00 0.551SG 902 ATOM 902 OE1 GLU 112 2.703 11.804 8.479 1.00 0.55 1SG 903 ATOM903 OE2 GLU 112 1.241 13.395 9.010 1.00 0.55 1SG 904 ATOM 904 C GLU 1120.098 8.178 9.220 1.00 0.55 1SG 905 ATOM 905 O GLU 112 1.031 7.377 9.1981.00 0.55 1SG 906 ATOM 906 N SER 113 −0.569 8.454 10.356 1.00 0.37 1SG907 ATOM 907 CA SER 113 −0.174 7.784 11.565 1.00 0.37 1SG 908 ATOM 908CB SER 113 −0.814 8.370 12.833 1.00 0.37 1SG 909 ATOM 909 OG SER 113−2.212 8.118 12.837 1.00 0.37 1SG 910 ATOM 910 C SER 113 −0.604 6.35711.461 1.00 0.37 1SG 911 ATOM 911 O SER 113 −1.729 6.066 11.057 1.000.37 1SG 912 ATOM 912 N GLN 114 0.289 5.411 11.818 1.00 0.67 1SG 913ATOM 913 CA GLN 114 −0.119 4.047 11.716 1.00 0.67 1SG 914 ATOM 914 CBGLN 114 0.874 3.131 10.979 1.00 0.67 1SG 915 ATOM 915 CG GLN 114 2.2202.976 11.679 1.00 0.67 1SG 916 ATOM 916 CD GLN 114 3.013 1.938 10.8981.00 0.67 1SG 917 ATOM 917 OE1 GLN 114 4.180 1.681 11.184 1.00 0.67 1SG918 ATOM 918 NE2 GLN 114 2.361 1.318 9.878 1.00 0.67 1SG 919 ATOM 919 CGLN 114 −0.277 3.523 13.094 1.00 0.67 1SG 920 ATOM 920 O GLN 114 0.6283.614 13.921 1.00 0.67 1SG 921 ATOM 921 N ARG 115 −1.464 2.980 13.3941.00 0.96 1SG 922 ATOM 922 CA ARG 115 −1.598 2.414 14.692 1.00 0.96 1SG923 ATOM 923 CB ARG 115 −2.998 2.600 15.301 1.00 0.96 1SG 924 ATOM 924CG ARG 115 −3.211 4.035 15.805 1.00 0.96 1SG 925 ATOM 925 CD ARG 115−4.560 4.289 16.481 1.00 0.96 1SG 926 ATOM 926 NE ARG 115 −5.574 4.46415.406 1.00 0.96 1SG 927 ATOM 927 CZ ARG 115 −6.562 5.393 15.549 1.000.96 1SG 928 ATOM 928 NH1 ARG 115 −6.599 6.163 16.676 1.00 0.96 1SG 929ATOM 929 NH2 ARG 115 −7.494 5.545 14.567 1.00 0.96 1SG 930 ATOM 930 CARG 115 −1.244 0.977 14.546 1.00 0.96 1SG 931 ATOM 931 O ARG 115 −1.3910.414 13.462 1.00 0.96 1SG 932 ATOM 932 N HIS 116 −0.722 0.342 15.6121.00 0.72 1SG 933 ATOM 933 CA HIS 116 −0.366 −1.017 15.373 1.00 0.72 1SG934 ATOM 934 ND1 HIS 116 2.266 −2.409 14.267 1.00 0.72 1SG 935 ATOM 935CG HIS 116 1.472 −2.682 15.361 1.00 0.72 1SG 936 ATOM 936 CB HIS 1160.806 −1.598 16.177 1.00 0.72 1SG 937 ATOM 937 NE2 HIS 116 2.191 −4.62214.448 1.00 0.72 1SG 938 ATOM 938 CD2 HIS 116 1.438 −4.041 15.458 1.000.72 1SG 939 ATOM 939 CE1 HIS 116 2.669 −3.603 13.759 1.00 0.72 1SG 940ATOM 940 C HIS 116 −1.576 −1.890 15.500 1.00 0.72 1SG 941 ATOM 941 O HIS116 −2.709 −1.421 15.592 1.00 0.72 1SG 942 ATOM 942 N GLY 117 −1.355−3.212 15.500 1.00 0.51 1SG 943 ATOM 943 CA GLY 117 −2.431 −4.157 15.4151.00 0.51 1SG 944 ATOM 944 C GLY 117 −3.410 −4.063 16.545 1.00 0.51 1SG945 ATOM 945 O GLY 117 −4.616 −4.166 16.341 1.00 0.51 1SG 946 ATOM 946 NASP 118 −2.928 −3.884 17.778 1.00 0.60 1SG 947 ATOM 947 CA ASP 118−3.770 −3.962 18.940 1.00 0.60 1SG 948 ATOM 948 CB ASP 118 −2.936 −3.90120.206 1.00 0.60 1SG 949 ATOM 949 CG ASP 118 −2.013 −5.059 19.984 1.000.60 1SG 950 ATOM 950 OD1 ASP 118 −2.390 −6.205 20.352 1.00 0.60 1SG 951ATOM 951 OD2 ASP 118 −0.897 −4.824 19.446 1.00 0.60 1SG 952 ATOM 952 CASP 118 −4.720 −2.826 19.010 1.00 0.60 1SG 953 ATOM 953 O ASP 118 −5.817−2.932 19.557 1.00 0.60 1SG 954 ATOM 954 N ILE 119 −4.287 −1.689 18.4731.00 0.76 1SG 955 ATOM 955 CA ILE 119 −4.986 −0.466 18.666 1.00 0.76 1SG956 ATOM 956 CB ILE 119 −4.404 0.581 17.768 1.00 0.76 1SG 957 ATOM 957CG2 ILE 119 −5.344 1.791 17.822 1.00 0.76 1SG 958 ATOM 958 CG1 ILE 119−2.947 0.917 18.132 1.00 0.76 1SG 959 ATOM 959 CG1 ILE 119 −1.933 −0.22218.067 1.00 0.76 1SG 960 ATOM 960 C ILE 119 −6.420 −0.576 18.266 1.000.76 1SG 961 ATOM 961 O ILE 119 −7.323 −0.598 19.101 1.00 0.76 1SG 962ATOM 962 N ILE 120 −6.645 −0.651 16.946 1.00 0.92 1SG 963 ATOM 963 CAILE 120 −7.960 −0.632 16.391 1.00 0.92 1SG 964 ATOM 964 CB ILE 120−7.984 −0.066 14.993 1.00 0.92 1SG 965 ATOM 965 CG2 ILE 120 −7.579 1.41615.070 1.00 0.92 1SG 966 ATOM 966 CG1 ILE 120 −7.112 −0.893 14.024 1.000.92 1SG 967 ATOM 967 CD1 ILE 120 −5.609 −0.868 14.325 1.00 0.92 1SG 968ATOM 968 C ILE 120 −8.595 −1.978 16.351 1.00 0.92 1SG 969 ATOM 969 O ILE120 −9.814 −2.059 16.489 1.00 0.92 1SG 970 ATOM 970 N GLN 121 −7.776−3.039 16.162 1.00 0.88 1SG 971 ATOM 971 CA GLN 121 −8.223 −4.376 15.8641.00 0.88 1SG 972 ATOM 972 CB GLN 121 −7.062 −5.309 15.460 1.00 0.88 1SG973 ATOM 973 CG GLN 121 −6.251 −4.817 14.250 1.00 0.88 1SG 974 ATOM 974CD GLN 121 −6.750 −5.449 12.960 1.00 0.88 1SG 975 ATOM 975 OE1 GLN 121−7.762 −6.146 12.935 1.00 0.88 1SG 976 ATOM 976 NE2 GLN 121 −6.000−5.216 11.847 1.00 0.88 1SG 977 ATOM 977 C GLN 121 −8.928 −5.020 17.0161.00 0.88 1SG 978 ATOM 978 O GLN 121 −8.476 −6.052 17.508 1.00 0.88 1SG979 ATOM 979 N LYS 122 −10.086 −4.452 17.416 1.00 0.77 1SG 980 ATOM 980CA LYS 122 −10.982 −4.935 18.424 1.00 0.77 1SG 981 ATOM 981 CB LYS 122−11.401 −6.407 18.217 1.00 0.77 1SG 982 ATOM 982 CG LYS 122 −12.186−6.671 16.930 1.00 0.77 1SG 983 ATOM 983 CD LYS 122 −12.385 −8.16316.635 1.00 0.77 1SG 984 ATOM 984 CE LYS 122 −11.082 −8.970 16.584 1.000.77 1SG 985 ATOM 985 NZ LYS 122 −10.141 −8.364 15.618 1.00 0.77 1SG 986ATOM 986 C LYS 122 −10.368 −4.843 19.783 1.00 0.77 1SG 987 ATOM 987 OLYS 122 −11.013 −4.405 20.736 1.00 0.77 1SG 988 ATOM 988 N ASP 123−9.091 −5.238 19.899 1.00 0.74 1SG 989 ATOM 989 CA ASP 123 −8.471 −5.41621.174 1.00 0.74 1SG 990 ATOM 990 CB ASP 123 −7.031 −5.962 21.030 1.000.74 1SG 991 ATOM 991 CG ASP 123 −6.490 −6.386 22.387 1.00 0.74 1SG 992ATOM 992 OD1 ASP 123 −7.301 −6.486 23.347 1.00 0.74 1SG 993 ATOM 993 OD2ASP 123 −5.257 −6.628 22.481 1.00 0.74 1SG 994 ATOM 994 C ASP 123 −8.397−4.158 21.983 1.00 0.74 1SG 995 ATOM 995 O ASP 123 −9.004 −4.076 23.0501.00 0.74 1SG 996 ATOM 996 N PHE 124 −7.678 −3.138 21.478 1.00 0.63 1SG997 ATOM 997 CA PHE 124 −7.363 −1.984 22.275 1.00 0.63 1SG 998 ATOM 998CB PHE 124 −6.296 −1.103 21.592 1.00 0.63 1SG 999 ATOM 999 CG PHE 124−5.743 −0.166 22.608 1.00 0.63 1SG 1000 ATOM 1000 CD1 PHE 124 −6.3111.065 22.824 1.00 0.63 1SG 1001 ATOM 1001 CD2 PHE 124 −4.645 −0.54023.351 1.00 0.63 1SG 1002 ATOM 1002 CE1 PHE 124 −5.781 1.907 23.774 1.000.63 1SG 1003 ATOM 1003 CE2 PHE 124 −4.110 0.296 24.303 1.00 0.63 1SG1004 ATOM 1004 CZ PHE 124 −4.681 1.526 24.509 1.00 0.63 1SG 1005 ATOM1005 C PHE 124 −8.551 −1.118 22.573 1.00 0.63 1SG 1006 ATOM 1006 O PHE124 −8.862 −0.851 23.732 1.00 0.63 1SG 1007 ATOM 1007 N LEU 125 −9.258−0.676 21.523 1.00 0.59 1SG 1008 ATOM 1008 CA LEU 125 −10.269 0.33021.682 1.00 0.59 1SG 1009 ATOM 1009 CB LEU 125 −10.786 0.844 20.341 1.000.59 1SG 1010 ATOM 1010 CG LEU 125 −9.670 1.444 19.482 1.00 0.59 1SG1011 ATOM 1011 CD2 LEU 125 −8.691 2.272 20.335 1.00 0.59 1SG 1012 ATOM1012 CD1 LEU 125 −10.261 2.199 18.280 1.00 0.59 1SG 1013 ATOM 1013 C LEU125 −11.478 −0.146 22.409 1.00 0.59 1SG 1014 ATOM 1014 O LEU 125 −11.9830.534 23.299 1.00 0.59 1SG 1015 ATOM 1015 N ASP 126 −11.979 −1.34022.065 1.00 0.75 1SG 1016 ATOM 1016 CA ASP 126 −13.281 −1.658 22.5741.00 0.75 1SG 1017 ATOM 1017 CB ASP 126 −14.167 −2.352 21.518 1.00 0.751SG 1018 ATOM 1018 CG ASP 126 −15.628 −2.254 21.935 1.00 0.75 1SG 1019ATOM 1019 OD1 ASP 126 −15.968 −2.742 23.043 1.00 0.75 1SG 1020 ATOM 1020OD2 ASP 126 −16.429 −1.691 21.138 1.00 0.75 1SG 1021 ATOM 1021 C ASP 126−13.201 −2.543 23.768 1.00 0.75 1SG 1022 ATOM 1022 O ASP 126 −13.082−3.761 23.649 1.00 0.75 1SG 1023 ATOM 1023 N VAL 127 −13.279 −1.94524.970 1.00 0.98 1SG 1024 ATOM 1024 CA VAL 127 −13.328 −2.735 26.1631.00 0.98 1SG 1025 ATOM 1025 CB VAL 127 −12.041 −3.437 26.498 1.00 0.981SG 1026 ATOM 1026 CG1 VAL 127 −10.930 −2.413 26.798 1.00 0.98 1SG 1027ATOM 1027 CG2 VAL 127 −12.342 −4.357 27.692 1.00 0.98 1SG 1028 ATOM 1028C VAL 127 −13.653 −1.796 27.283 1.00 0.98 1SG 1029 ATOM 1029 O VAL 127−14.447 −2.103 28.173 1.00 0.98 1SG 1030 ATOM 1030 N TYR 128 −13.042−0.601 27.225 1.00 1.02 1SG 1031 ATOM 1031 CA TYR 128 −13.167 0.44628.191 1.00 1.02 1SG 1032 ATOM 1032 CB TYR 128 −11.903 1.306 28.352 1.001.02 1SG 1033 ATOM 1033 CG TYR 128 −11.375 1.766 27.042 1.00 1.02 1SG1034 ATOM 1034 CG1 TYR 128 −10.498 0.941 26.380 1.00 1.02 1SG 1035 ATOM1035 CD2 TYR 128 −11.721 2.977 26.481 1.00 1.02 1SG 1036 ATOM 1036 CE1TYR 128 −9.964 1.304 25.174 1.00 1.02 1SG 1037 ATOM 1037 CE2 TYR 128−11.186 3.351 25.268 1.00 1.02 1SG 1038 ATOM 1038 CZ TYR 128 −10.3112.507 24.621 1.00 1.02 1SG 1039 ATOM 1039 OH TYR 128 −9.749 2.862 23.3821.00 1.02 1SG 1040 ATOM 1040 C TYR 128 −14.414 1.245 28.027 1.00 1.021SG 1041 ATOM 1041 O TYR 128 −14.707 2.101 28.861 1.00 1.02 1SG 1042ATOM 1042 N TYR 129 −15.170 0.974 26.950 1.00 0.75 1SG 1043 ATOM 1043 CATYR 129 −16.342 1.716 26.605 1.00 0.75 1SG 1044 ATOM 1044 CB TYR 129−17.160 0.962 25.539 1.00 0.75 1SG 1045 ATOM 1045 CG TYR 129 −18.3431.729 25.060 1.00 0.75 1SG 1046 ATOM 1046 CG1 TYR 129 −18.221 2.58923.988 1.00 0.75 1SG 1047 ATOM 1047 CD2 TYR 129 −19.575 1.569 25.6501.00 0.75 1SG 1048 ATOM 1048 CE1 TYR 129 −19.300 3.291 23.510 1.00 0.751SG 1049 ATOM 1049 CE2 TYR 129 −20.657 2.270 25.170 1.00 0.75 1SG 1050ATOM 1050 CZ TYR 129 −20.528 3.134 24.105 1.00 0.75 1SG 1051 ATOM 1051OH TYR 129 −21.640 3.851 23.613 1.00 0.75 1SG 1052 ATOM 1052 C TYR 129−17.213 1.844 27.811 1.00 0.75 1SG 1053 ATOM 1053 O TYR 129 −17.5372.961 28.209 1.00 0.75 1SG 1054 ATOM 1054 N ASN 130 −17.582 0.731 28.4691.00 0.49 1SG 1055 ATOM 1055 CA ASN 130 −18.489 0.863 29.574 1.00 0.491SG 1056 ATOM 1056 CB ASN 130 −18.907 −0.498 30.158 1.00 0.49 1SG 1057ATOM 1057 CG ASN 130 −19.994 −0.335 31.222 1.00 0.49 1SG 1058 ATOM 1058OD1 ASN 130 −19.918 0.485 32.136 1.00 0.49 1SG 1059 ATOM 1059 ND2 ASN130 −21.051 −1.181 31.100 1.00 0.49 1SG 1060 ATOM 1060 C ASN 130 −17.8841.639 30.708 1.00 0.49 1SG 1061 ATOM 1061 O ASN 130 −18.156 2.824 30.9011.00 0.49 1SG 1062 ATOM 1062 N LEU 131 −17.010 0.963 31.472 1.00 0.501SG 1063 ATOM 1063 CA LEU 131 −16.576 1.513 32.723 1.00 0.50 1SG 1064ATOM 1064 CB LEU 131 −15.893 0.490 33.642 1.00 0.50 1SG 1065 ATOM 1065CG LEU 131 −15.575 1.080 35.035 1.00 0.50 1SG 1066 ATOM 1066 CD2 LEU 131−14.692 0.163 35.881 1.00 0.50 1SG 1067 ATOM 1067 CD1 LEU 131 −16.8571.417 35.799 1.00 0.50 1SG 1068 ATOM 1068 C LEU 131 −15.652 2.676 32.6391.00 0.50 1SG 1069 ATOM 1069 O LEU 131 −15.862 3.666 33.340 1.00 0.501SG 1070 ATOM 1070 N THR 132 −14.610 2.625 31.789 1.00 0.78 1SG 1071ATOM 1071 CA THR 132 −13.644 3.664 31.989 1.00 0.78 1SG 1072 ATOM 1072CB THR 132 −12.295 3.418 31.316 1.00 0.78 1SG 1073 ATOM 1073 OG1 THR 132−11.297 4.199 31.952 1.00 0.78 1SG 1074 ATOM 1074 CG2 THR 132 −12.2923.799 29.829 1.00 0.78 1SG 1075 ATOM 1075 C THR 132 −14.201 5.013 31.6431.00 0.78 1SG 1076 ATOM 1076 O THR 132 −14.313 5.872 32.517 1.00 0.781SG 1077 ATOM 1077 N LEU 133 −14.613 5.230 30.381 1.00 1.02 1SG 1078ATOM 1078 CA LEU 133 −14.951 6.570 30.019 1.00 1.02 1SG 1079 ATOM 1079CB LEU 133 −15.097 6.783 28.499 1.00 1.02 1SG 1080 ATOM 1080 CG LEU 133−13.888 6.331 27.650 1.00 1.02 1SG 1081 ATOM 1081 CD2 LEU 133 −13.8254.798 27.514 1.00 1.02 1SG 1082 ATOM 1082 CD1 LEU 133 −12.576 6.96828.141 1.00 1.02 1SG 1083 ATOM 1083 C LEU 133 −16.243 7.059 30.601 1.001.02 1SG 1084 ATOM 1084 O LEU 133 −16.280 8.070 31.300 1.00 1.02 1SG1085 ATOM 1085 N LYS 134 −17.344 6.339 30.310 1.00 0.93 1SG 1086 ATOM1086 CA LYS 134 −18.641 6.883 30.588 1.00 0.93 1SG 1087 ATOM 1087 CB LYS134 −19.772 6.199 29.793 1.00 0.93 1SG 1088 ATOM 1088 CG LYS 134 −20.2394.839 30.311 1.00 0.93 1SG 1089 ATOM 1089 CD LYS 134 −21.213 4.95431.481 1.00 0.93 1SG 1090 ATOM 1090 CE LYS 134 −21.744 3.612 31.973 1.000.93 1SG 1091 ATOM 1091 NZ LYS 134 −22.938 3.826 32.822 1.00 0.93 1SG1092 ATOM 1092 C LYS 134 −18.997 6.945 32.038 1.00 0.93 1SG 1093 ATOM1093 O LYS 134 −19.405 8.003 32.514 1.00 0.93 1SG 1094 ATOM 1094 N THR135 −18.857 5.840 32.794 1.00 0.72 1SG 1095 ATOM 1095 CA THR 135 −19.3055.929 34.157 1.00 0.72 1SG 1096 ATOM 1096 CB THR 135 −19.418 4.61834.876 1.00 0.72 1SG 1097 ATOM 1097 OG1 THR 135 −20.026 4.815 36.1471.00 0.72 1SG 1098 ATOM 1098 CG2 THR 135 −18.019 4.002 35.023 1.00 0.721SG 1099 ATOM 1099 C THR 135 −18.397 6.800 34.949 1.00 0.72 1SG 1100ATOM 1100 O THR 135 −18.849 7.626 35.739 1.00 0.72 1SG 1101 ATOM 1101 NMET 136 −17.078 6.662 34.747 1.00 0.61 1SG 1102 ATOM 1102 CA MET 136−16.215 7.441 35.576 1.00 0.61 1SG 1103 ATOM 1103 CB MET 136 −14.8546.763 35.796 1.00 0.61 1SG 1104 ATOM 1104 CG MET 136 −14.268 7.00337.190 1.00 0.61 1SG 1105 ATOM 1105 SD MET 136 −13.821 8.715 37.594 1.000.61 1SG 1106 ATOM 1106 CE MET 136 −12.176 8.604 36.849 1.00 0.61 1SG1107 ATOM 1107 C MET 136 −16.016 8.739 34.863 1.00 0.61 1SG 1108 ATOM1108 O MET 136 −15.390 8.799 33.807 1.00 0.61 1SG 1109 ATOM 1109 N MET137 −16.582 9.821 35.422 1.00 0.44 1SG 1110 ATOM 1110 CA MET 137 −16.47511.121 34.827 1.00 0.44 1SG 1111 ATOM 1111 CB MET 137 −17.288 12.19535.569 1.00 0.44 1SG 1112 ATOM 1112 CG MET 137 −16.681 12.621 36.9071.00 0.44 1SG 1113 ATOM 1113 SD MET 137 −17.562 13.997 37.699 1.00 0.441SG 1114 ATOM 1114 CE MET 137 −16.325 14.240 39.005 1.00 0.44 1SG 1115ATOM 1115 C MET 137 −15.042 11.534 34.884 1.00 0.44 1SG 1116 ATOM 1116 OMET 137 −14.532 12.205 33.988 1.00 0.44 1SG 1117 ATOM 1117 N GLY 138−14.356 11.108 35.958 1.00 0.44 1SG 1118 ATOM 1118 CA GLY 138 −12.99611.474 36.215 1.00 0.44 1SG 1119 ATOM 1119 C GLY 138 −12.136 11.06435.066 1.00 0.44 1SG 1120 ATOM 1120 O GLY 138 −11.107 11.687 34.814 1.000.44 1SG 1121 ATOM 1121 N ILE 139 −12.495 9.973 34.363 1.00 0.81 1SG1122 ATOM 1122 CA ILE 139 −11.651 9.560 33.274 1.00 0.81 1SG 1123 ATOM1123 CB ILE 139 −10.931 8.294 33.590 1.00 0.81 1SG 1124 ATOM 1124 CG2ILE 139 −10.022 8.610 34.781 1.00 0.81 1SG 1125 ATOM 1125 CG1 ILE 139−11.920 7.155 33.874 1.00 0.81 1SG 1126 ATOM 1126 CD1 ILE 139 −11.2085.844 34.183 1.00 0.81 1SG 1127 ATOM 1127 C ILE 139 −12.459 9.407 32.0371.00 0.81 1SG 1128 ATOM 1128 O ILE 139 −13.561 8.868 32.062 1.00 0.811SG 1129 ATOM 1129 N GLU 140 −11.895 9.908 30.921 1.00 1.00 1SG 1130ATOM 1130 CA GLU 140 −12.459 9.986 29.597 1.00 1.00 1SG 1131 ATOM 1131CB GLU 140 −13.977 9.731 29.512 1.00 1.00 1SG 1132 ATOM 1132 CG GLU 140−14.795 10.682 30.393 1.00 1.00 1SG 1133 ATOM 1133 CD GLU 140 −16.26910.570 30.025 1.00 1.00 1SG 1134 ATOM 1134 OE1 GLU 140 −16.579 10.04928.919 1.00 1.00 1SG 1135 ATOM 1135 OE2 GLU 140 −17.109 11.015 30.8511.00 1.00 1SG 1136 ATOM 1136 C GLU 140 −12.277 11.430 29.353 1.00 1.001SG 1137 ATOM 1137 O GLU 140 −13.110 12.125 28.776 1.00 1.00 1SG 1138ATOM 1138 N TRP 141 −11.118 11.901 29.823 1.00 0.72 1SG 1139 ATOM 1139CA TRP 141 −10.927 13.300 29.938 1.00 0.72 1SG 1140 ATOM 1140 CB TRP 141−9.664 13.653 30.738 1.00 0.72 1SG 1141 ATOM 1141 CG TRP 141 −8.34413.803 30.033 1.00 0.72 1SG 1142 ATOM 1142 CD2 TRP 141 −7.888 15.09229.603 1.00 0.72 1SG 1143 ATOM 1143 CD1 TRP 141 −7.376 12.910 29.6821.00 0.72 1SG 1144 ATOM 1144 NE1 TRP 141 −6.336 13.567 29.066 1.00 0.721SG 1145 ATOM 1145 CE2 TRP 141 −6.643 14.909 29.012 1.00 0.72 1SG 1146ATOM 1146 CE3 TRP 141 −8.465 16.325 29.701 1.00 0.72 1SG 1147 ATOM 1147CZ2 TRP 141 −5.952 15.968 28.508 1.00 0.72 1SG 1148 ATOM 1148 CZ3 TRP141 −7.764 17.392 29.186 1.00 0.72 1SG 1149 ATOM 1149 CH2 TRP 141 −6.52917.214 28.601 1.00 0.72 1SG 1150 ATOM 1150 C TRP 141 −10.847 14.02528.639 1.00 0.72 1SG 1151 ATOM 1151 O TRP 141 −11.682 14.895 28.413 1.000.72 1SG 1152 ATOM 1152 N VAL 142 −9.923 13.596 27.745 1.00 0.45 1SG1153 ATOM 1153 CA VAL 142 −9.420 14.282 26.580 1.00 0.45 1SG 1154 ATOM1154 CB VAL 142 −9.310 13.443 25.346 1.00 0.45 1SG 1155 ATOM 1155 CG1VAL 142 −8.825 14.374 24.231 1.00 0.45 1SG 1156 ATOM 1156 CG2 VAL 142−8.321 12.293 25.600 1.00 0.45 1SG 1157 ATOM 1157 C VAL 142 −10.14515.550 26.251 1.00 0.45 1SG 1158 ATOM 1158 O VAL 142 −11.353 15.56926.032 1.00 0.45 1SG 1159 ATOM 1159 N HIS 143 −9.396 16.671 26.193 1.000.56 1SG 1160 ATOM 1160 CA HIS 143 −10.006 17.925 25.862 1.00 0.56 1SG1161 ATOM 1161 ND1 HIS 143 −9.101 21.633 25.692 1.00 0.56 1SG 1162 ATOM1162 CG HIS 143 −9.705 20.403 25.566 1.00 0.56 1SG 1163 ATOM 1163 CB HIS143 −9.008 19.089 25.755 1.00 0.56 1SG 1164 ATOM 1164 NE2 HIS 143−11.226 22.021 25.170 1.00 0.56 1SG 1165 ATOM 1165 CD2 HIS 143 −11.00220.660 25.249 1.00 0.56 1SG 1166 ATOM 1166 CE1 HIS 143 −10.055 22.56525.445 1.00 0.56 1SG 1167 ATOM 1167 C HIS 143 −10.609 17.702 24.522 1.000.56 1SG 1168 ATOM 1168 O HIS 143 −11.698 18.179 24.212 1.00 0.56 1SG1169 ATOM 1169 N ARG 144 −9.903 16.926 23.689 1.00 0.77 1SG 1170 ATOM1170 CA ARG 144 −10.496 16.560 22.447 1.00 0.77 1SG 1171 ATOM 1171 CBARG 144 −9.661 15.547 21.660 1.00 0.77 1SG 1172 ATOM 1172 CG ARG 144−8.394 16.090 21.016 1.00 0.77 1SG 1173 ATOM 1173 CD ARG 144 −7.32515.006 20.933 1.00 0.77 1SG 1174 ATOM 1174 NE ARG 144 −8.015 13.73021.260 1.00 0.77 1SG 1175 ATOM 1175 CZ ARG 144 −7.442 12.848 22.125 1.000.77 1SG 1176 ATOM 1176 NH1 ARG 144 −6.197 13.091 22.619 1.00 0.77 1SG1177 ATOM 1177 NH2 ARG 144 −8.132 11.741 22.526 1.00 0.77 1SG 1178 ATOM1178 C ARG 144 −11.724 15.806 22.799 1.00 0.77 1SG 1179 ATOM 1179 O ARG144 −12.830 16.204 22.438 1.00 0.77 1SG 1180 ATOM 1180 N PHE 145 −11.54914.714 23.577 1.00 0.80 1SG 1181 ATOM 1181 CA PHE 145 −12.654 13.84523.839 1.00 0.80 1SG 1182 ATOM 1132 CB PHE 145 −12.857 12.834 22.7071.00 0.80 1SG 1183 ATOM 1183 CG PHE 145 −13.298 13.661 21.548 1.00 0.801SG 1184 ATOM 1184 CD1 PHE 145 −14.600 14.101 21.504 1.00 0.80 1SG 1185ATOM 1185 CD2 PHE 145 −12.432 14.032 20.543 1.00 0.80 1SG 1186 ATOM 1136CE1 PHE 145 −15.055 14.869 20.463 1.00 0.80 1SG 1187 ATOM 1187 CE2 PHE145 −12.882 14.802 19.494 1.00 0.80 1SG 1188 ATOM 1188 CZ PHE 145−14.193 15.218 19.453 1.00 0.80 1SG 1189 ATOM 1189 C PHE 145 −12.52013.119 25.153 1.00 0.80 1SG 1190 ATOM 1190 O PHE 145 −12.954 13.62826.185 1.00 0.80 1SG 1191 ATOM 1191 N CYS 146 −11.947 11.891 25.164 1.000.79 1SG 1192 ATOM 1192 CA CYS 146 −11.925 11.115 26.373 1.00 0.79 1SG1193 ATOM 1193 CB CYS 146 −13.252 10.372 26.647 1.00 0.79 1SG 1194 ATOM1194 SG CYS 146 −14.733 11.416 26.532 1.00 0.79 1SG 1195 ATOM 1195 C CYS146 −10.746 10.170 26.326 1.00 0.79 1SG 1196 ATOM 1196 O CYS 146 −9.77910.474 27.022 1.00 0.79 1SG 1197 ATOM 1197 N PRO 147 −10.682 9.03325.649 1.00 0.79 1SG 1198 ATOM 1198 CA PRO 147 −9.431 8.341 25.721 1.000.79 1SG 1199 ATOM 1199 CD PRO 147 −11.779 8.091 25.439 1.00 0.79 1SG1200 ATOM 1200 CB PRO 147 −9.670 6.936 25.165 1.00 0.79 1SG 1201 ATOM1201 CG PRO 147 −11.155 6.688 25.471 1.00 0.79 1SG 1202 ATOM 1202 C PRO147 −8.368 9.097 25.002 1.00 0.79 1SG 1203 ATOM 1203 O PRO 147 −8.5499.446 23.837 1.00 0.79 1SG 1204 ATOM 1204 N GLN 148 −7.235 9.328 25.6861.00 0.64 1SG 1205 ATOM 1205 CA GLN 148 −6.070 9.926 25.114 1.00 0.641SG 1206 ATOM 1206 CB GLN 148 −5.075 10.428 26.163 1.00 0.64 1SG 1207ATOM 1207 CG GLN 148 −3.826 11.056 25.550 1.00 0.64 1SG 1208 ATOM 1208CD GLN 148 −3.004 11.547 26.725 1.00 0.64 1SG 1209 ATOM 1209 OE1 GLN 148−1.803 11.801 26.625 1.00 0.64 1SG 1210 ATOM 1210 NE2 GLN 148 −3.69311.668 27.891 1.00 0.64 1SG 1211 ATOM 1211 C GLN 148 −5.418 8.827 24.3551.00 0.64 1SG 1212 ATOM 1212 O GLN 148 −4.421 9.028 23.663 1.00 0.64 1SG1213 ATOM 1213 N ALA 149 −6.025 7.635 24.492 1.00 0.43 1SG 1214 ATOM1214 CA ALA 149 −5.640 6.355 23.991 1.00 0.43 1SG 1215 ATOM 1215 CB ALA149 −6.598 5.838 22.905 1.00 0.43 1SG 1216 ATOM 1216 C ALA 149 −4.2526.313 23.439 1.00 0.43 1SG 1217 ATOM 1217 O ALA 149 −3.269 6.239 24.1721.00 0.43 1SG 1218 ATOM 1218 N ALA 150 −4.162 6.349 22.106 1.00 0.39 1SG1219 ATOM 1219 CA ALA 150 −2.989 6.031 21.355 1.00 0.39 1SG 1220 ATOM1220 CB ALA 150 −3.165 6.391 19.867 1.00 0.39 1SG 1221 ATOM 1221 C ALA150 −1.726 6.713 21.791 1.00 0.39 1SG 1222 ATOM 1222 O ALA 150 −0.7216.030 21.982 1.00 0.39 1SG 1223 ATOM 1223 N PHE 151 −1.707 8.039 22.0101.00 0.47 1SG 1224 ATOM 1224 CA PHE 151 −0.390 8.614 22.107 1.00 0.471SG 1225 ATOM 1225 CB PHE 151 −0.273 9.943 21.344 1.00 0.47 1SG 1226ATOM 1226 CG PHE 151 1.160 10.348 21.336 1.00 0.47 1SG 1227 ATOM 1227CD1 PHE 151 1.674 11.130 22.344 1.00 0.47 1SG 1228 ATOM 1228 CD2 PHE 1511.992 9.940 20.319 1.00 0.47 1SG 1229 ATOM 1229 CE1 PHE 151 2.996 11.50422.334 1.00 0.47 1SG 1230 ATOM 1230 CE2 PHE 151 3.316 10.311 20.305 1.000.47 1SG 1231 ATOM 1231 CZ PHE 151 3.820 11.095 21.314 1.00 0.47 1SG1232 ATOM 1232 C PHE 151 0.101 8.840 23.499 1.00 0.47 1SG 1233 ATOM 1233O PHE 151 −0.569 9.416 24.352 1.00 0.47 1SG 1234 ATOM 1234 N VAL 1521.348 8.380 23.724 1.00 0.55 1SG 1235 ATOM 1235 CA VAL 152 2.084 8.51024.944 1.00 0.55 1SG 1236 ATOM 1236 CB VAL 152 2.594 7.185 25.361 1.000.55 1SG 1237 ATOM 1237 CG1 VAL 152 1.427 6.413 25.990 1.00 0.55 1SG1238 ATOM 1238 CG2 VAL 152 3.067 6.505 24.062 1.00 0.55 1SG 1239 ATOM1239 C VAL 152 3.235 9.425 24.668 1.00 0.55 1SG 1240 ATOM 1240 O VAL 1524.165 9.079 23.942 1.00 0.55 1SG 1241 ATOM 1241 N MET 153 3.208 10.62525.277 1.00 0.58 1SG 1242 ATOM 1242 CA MET 153 4.219 11.608 25.015 1.000.58 1SG 1243 ATOM 1243 CB MET 153 4.058 12.884 25.843 1.00 0.58 1SG1244 ATOM 1244 CG MET 153 5.169 13.901 25.566 1.00 0.58 1SG 1245 ATOM1245 SD MET 153 5.344 15.231 26.796 1.00 0.58 1SG 1246 ATOM 1246 CE MET153 6.827 15.935 26.020 1.00 0.58 1SG 1247 ATOM 1247 C MET 153 5.55511.088 25.410 1.00 0.58 1SG 1248 ATOM 1248 O MET 153 6.538 11.270 24.6951.00 0.58 1SG 1249 ATOM 1249 N LYS 154 5.602 10.459 26.594 1.00 0.53 1SG1250 ATOM 1250 CA LYS 154 6.795 9.977 27.217 1.00 0.53 1SG 1251 ATOM1251 CB LYS 154 6.564 9.603 28.688 1.00 0.53 1SG 1252 ATOM 1252 CG LYS154 6.116 10.787 29.545 1.00 0.53 1SG 1253 ATOM 1253 CD LYS 154 5.54110.368 30.899 1.00 0.53 1SG 1254 ATOM 1254 CE LYS 154 5.007 11.53431.733 1.00 0.53 1SG 1255 ATOM 1255 NZ LYS 154 4.388 11.018 32.975 1.000.53 1SG 1256 ATOM 1256 C LYS 154 7.325 8.759 26.535 1.00 0.53 1SG 1257ATOM 1257 O LYS 154 8.524 8.510 26.613 1.00 0.53 1SG 1258 ATOM 1258 NTHR 155 6.463 7.966 25.863 1.00 0.56 1SG 1259 ATOM 1259 CA THR 155 6.8836.671 25.396 1.00 0.56 1SG 1260 ATOM 1260 CB THR 155 5.763 5.794 24.9561.00 0.56 1SG 1261 ATOM 1261 OG1 THR 155 4.836 5.660 26.022 1.00 0.561SG 1262 ATOM 1262 CG2 THR 155 6.336 4.413 24.591 1.00 0.56 1SG 1263ATOM 1263 C THR 155 7.921 6.693 24.312 1.00 0.56 1SG 1264 ATOM 1264 OTHR 155 7.626 6.506 23.133 1.00 0.56 1SG 1265 ATOM 1265 N ASP 156 9.1966.881 24.698 1.00 0.64 1SG 1266 ATOM 1266 CA ASP 156 10.283 6.780 23.7751.00 0.64 1SG 1267 ATOM 1267 CB ASP 156 11.463 7.722 24.077 1.00 0.641SG 1268 ATOM 1268 CG ASP 156 11.027 9.141 23.745 1.00 0.64 1SG 1269ATOM 1269 OD1 ASP 156 9.919 9.298 23.166 1.00 0.64 1SG 1270 ATOM 1270OD2 ASP 156 11.795 10.087 24.065 1.00 0.64 1SG 1271 ATOM 1271 C ASP 15610.774 5.382 23.941 1.00 0.64 1SG 1272 ATOM 1272 O ASP 156 10.301 4.65524.810 1.00 0.64 1SG 1273 ATOM 1273 N SER 157 11.741 4.960 23.111 1.000.55 1SG 1274 ATOM 1274 CA SER 157 12.191 3.603 23.192 1.00 0.55 1SG1275 ATOM 1275 CB SER 157 13.299 3.293 22.172 1.00 0.55 1SG 1276 ATOM1276 OG SER 157 14.459 4.061 22.461 1.00 0.55 1SG 1277 ATOM 1277 C SER157 12.763 3.345 24.552 1.00 0.55 1SG 1278 ATOM 1278 O SER 157 12.4252.356 25.199 1.00 0.55 1SG 1279 ATOM 1279 N ASP 158 13.644 4.244 25.0261.00 0.45 1SG 1280 ATOM 1280 CA ASP 158 14.318 4.062 26.283 1.00 0.451SG 1281 ATOM 1281 CB ASP 158 15.432 5.099 26.504 1.00 0.45 1SG 1282ATOM 1282 CG ASP 158 16.546 4.810 25.511 1.00 0.45 1SG 1283 ATOM 1283OD1 ASP 158 16.871 3.608 25.320 1.00 0.45 1SG 1284 ATOM 1284 OD2 ASP 15817.092 5.789 24.934 1.00 0.45 1SG 1285 ATOM 1285 C ASP 158 13.357 4.20127.424 1.00 0.45 1SG 1286 ATOM 1286 O ASP 158 13.489 3.523 28.442 1.000.45 1SG 1287 ATOM 1287 N MET 159 12.374 5.106 27.274 1.00 0.67 1SG 1288ATOM 1288 CA MET 159 11.434 5.479 28.295 1.00 0.67 1SG 1289 ATOM 1289 CBMET 159 10.596 6.705 27.893 1.00 0.67 1SG 1290 ATOM 1290 CG MET 15911.427 7.974 27.685 1.00 0.67 1SG 1291 ATOM 1291 SD MET 159 12.239 8.60029.184 1.00 0.67 1SG 1292 ATOM 1292 CE MET 159 10.700 9.143 29.978 1.000.67 1SG 1293 ATOM 1293 C MET 159 10.465 4.381 28.624 1.00 0.67 1SG 1294ATOM 1294 O MET 159 9.945 4.346 29.737 1.00 0.67 1SG 1295 ATOM 1295 NPHE 160 10.152 3.486 27.668 1.00 0.82 1SG 1296 ATOM 1296 CA PHE 1609.164 2.463 27.886 1.00 0.82 1SG 1297 ATOM 1297 CB PHE 160 8.317 2.21726.626 1.00 0.82 1SG 1298 ATOM 1298 CG PHE 160 7.511 0.980 26.799 1.000.82 1SG 1299 ATOM 1299 CD1 PHE 160 6.324 0.998 27.491 1.00 0.82 1SG1300 ATOM 1300 CD2 PHE 160 7.947 −0.201 26.246 1.00 0.82 1SG 1301 ATOM1301 CE1 PHE 160 5.590 −0.155 27.631 1.00 0.82 1SG 1302 ATOM 1302 CE2PHE 160 7.214 −1.354 26.387 1.00 0.82 1SG 1303 ATOM 1303 CZ PHE 1606.031 −1.334 27.084 1.00 0.82 1SG 1304 ATOM 1304 C PHE 160 9.829 1.17628.244 1.00 0.82 1SG 1305 ATOM 1305 O PHE 160 10.870 0.815 27.698 1.000.82 1SG 1306 ATOM 1306 N ILE 161 9.235 0.441 29.205 1.00 0.55 1SG 1307ATOM 1307 CA ILE 161 9.815 −0.820 29.550 1.00 0.55 1SG 1308 ATOM 1308 CBILE 161 9.755 −1.153 31.021 1.00 0.55 1SG 1309 ATOM 1309 CG2 ILE 1618.292 −1.183 31.493 1.00 0.55 1SG 1310 ATOM 1310 CG1 ILE 161 10.553−2.435 31.311 1.00 0.55 1SG 1311 ATOM 1311 CD1 ILE 161 10.801 −2.66632.802 1.00 0.55 1SG 1312 ATOM 1312 C ILE 161 9.093 −1.851 28.752 1.000.55 1SG 1313 ATOM 1313 O ILE 161 7.902 −2.087 28.938 1.00 0.55 1SG 1314ATOM 1314 N ASN 162 9.823 −2.479 27.813 1.00 0.27 1SG 1315 ATOM 1315 CAASN 162 9.268 −3.432 26.902 1.00 0.27 1SG 1316 ATOM 1316 CB ASN 16210.283 −3.869 25.833 1.00 0.27 1SG 1317 ATOM 1317 CG ASN 162 10.597−2.647 24.978 1.00 0.27 1SG 1318 ATOM 1318 OD1 ASN 162 9.694 −1.96024.503 1.00 0.27 1SG 1319 ATOM 1319 ND2 ASN 162 11.913 −2.361 24.7831.00 0.27 1SG 1320 ATOM 1320 C ASN 162 8.834 −4.639 27.662 1.00 0.27 1SG1321 ATOM 1321 O ASN 162 7.813 −5.244 27.339 1.00 0.27 1SG 1322 ATOM1322 N VAL 163 9.593 −5.005 28.712 1.00 0.31 1SG 1323 ATOM 1323 CA VAL163 9.274 −6.187 29.452 1.00 0.31 1SG 1324 ATOM 1324 CB VAL 163 10.162−6.383 30.645 1.00 0.31 1SG 1325 ATOM 1325 CG1 VAL 163 9.711 −7.65231.387 1.00 0.31 1SG 1326 ATOM 1326 CG2 VAL 163 11.624 −6.422 30.1711.00 0.31 1SG 1327 ATOM 1327 C VAL 163 7.888 −6.025 29.966 1.00 0.31 1SG1328 ATOM 1328 O VAL 163 7.054 −6.919 29.829 1.00 0.31 1SG 1329 ATOM1329 N ASP 164 7.596 −4.854 30.553 1.00 0.58 1SG 1330 ATOM 1330 CA ASP164 6.273 −4.643 31.043 1.00 0.58 1SG 1331 ATOM 1331 CB ASP 164 6.172−3.467 32.030 1.00 0.58 1SG 1332 ATOM 1332 CG ASP 164 6.952 −3.85433.280 1.00 0.58 1SG 1333 ATOM 1333 OD1 ASP 164 6.870 −5.046 33.688 1.000.58 1SG 1334 ATOM 1334 OD2 ASP 164 7.657 −2.966 33.835 1.00 0.58 1SG1335 ATOM 1335 C ASP 164 5.453 −4.328 29.846 1.00 0.58 1SG 1336 ATOM1336 O ASP 164 5.772 −3.433 29.070 1.00 0.58 1SG 1337 ATOM 1337 N TYR165 4.372 −5.083 29.634 1.00 0.80 1SG 1338 ATOM 1338 CA TYR 165 3.587−4.788 28.484 1.00 0.80 1SG 1339 ATOM 1339 CB TYR 165 2.633 −5.93928.141 1.00 0.80 1SG 1340 ATOM 1340 CG TYR 165 3.471 −7.165 28.209 1.000.80 1SG 1341 ATOM 1341 CD1 TYR 165 4.257 −7.568 27.154 1.00 0.80 1SG1342 ATOM 1342 CD2 TYR 165 3.467 −7.907 29.367 1.00 0.80 1SG 1343 ATOM1343 CE1 TYR 165 5.022 −8.706 27.263 1.00 0.80 1SG 1344 ATOM 1344 CE2TYR 165 4.230 −9.044 29.478 1.00 0.80 1SG 1345 ATOM 1345 CZ TYR 1655.012 −9.445 28.423 1.00 0.80 1SG 1346 ATOM 1346 OH TYR 165 5.801−10.611 28.528 1.00 0.80 1SG 1347 ATOM 1347 C TYR 165 2.762 −3.64428.934 1.00 0.80 1SG 1348 ATOM 1348 O TYR 165 1.588 −3.805 29.240 1.000.80 1SG 1349 ATOM 1349 N LEU 166 3.353 −2.440 28.987 1.00 0.79 1SG 1350ATOM 1350 CA LEU 166 2.596 −1.331 29.474 1.00 0.79 1SG 1351 ATOM 1351 CBLEU 166 3.387 −0.019 29.579 1.00 0.79 1SG 1352 ATOM 1352 CG LEU 1664.439 −0.036 30.704 1.00 0.79 1SG 1353 ATOM 1353 CD2 LEU 166 4.977 1.37030.998 1.00 0.79 1SG 1354 ATOM 1354 CD1 LEU 166 5.548 −1.060 30.426 1.000.79 1SG 1355 ATOM 1355 C LEU 166 1.425 −1.153 28.568 1.00 0.79 1SG 1356ATOM 1356 O LEU 166 0.443 −0.519 28.940 1.00 0.79 1SG 1357 ATOM 1357 NTHR 167 1.511 −1.695 27.339 1.00 0.72 1SG 1358 ATOM 1358 CA THR 1670.390 −1.651 26.452 1.00 0.72 1SG 1359 ATOM 1359 CB THR 167 0.613 −2.47225.215 1.00 0.72 1SG 1360 ATOM 1360 OG1 THR 167 0.806 −3.841 25.548 1.000.72 1SG 1361 ATOM 1361 CG2 THR 167 1.853 −1.922 24.487 1.00 0.72 1SG1362 ATOM 1362 C THR 167 −0.755 −2.244 27.210 1.00 0.72 1SG 1363 ATOM1363 O THR 167 −1.824 −1.643 27.302 1.00 0.72 1SG 1364 ATOM 1364 N GLU168 −0.553 −3.440 27.796 1.00 0.78 1SG 1365 ATOM 1365 CA GLU 168 −1.586−4.001 28.613 1.00 0.78 1SG 1366 ATOM 1366 CB GLU 168 −1.340 −5.45329.084 1.00 0.78 1SG 1367 ATOM 1367 CG GLU 168 −0.256 −5.607 30.156 1.000.78 1SG 1368 ATOM 1368 CD GLU 168 −0.135 −7.074 30.549 1.00 0.78 1SG1369 ATOM 1369 OE1 GLU 168 −0.832 −7.927 29.936 1.00 0.78 1SG 1370 ATOM1370 OE2 GLU 168 0.668 −7.361 31.476 1.00 0.78 1SG 1371 ATOM 1371 C GLU168 −1.676 −3.164 29.848 1.00 0.78 1SG 1372 ATOM 1372 O GLU 168 −2.766−2.838 30.313 1.00 0.78 1SG 1373 ATOM 1373 N LEU 169 −0.511 −2.77030.404 1.00 0.74 1SG 1374 ATOM 1374 CA LEU 169 −0.505 −2.054 31.647 1.000.74 1SG 1375 ATOM 1375 CB LEU 169 0.816 −2.164 32.426 1.00 0.74 1SG1376 ATOM 1376 CG LEU 169 1.097 −3.575 32.967 1.00 0.74 1SG 1377 ATOM1377 CD2 LEU 169 −0.111 −4.118 33.743 1.00 0.74 1SG 1378 ATOM 1378 CD1LEU 169 2.395 −3.612 33.788 1.00 0.74 1SG 1379 ATOM 1379 C LEU 169−0.724 −0.606 31.404 1.00 0.74 1SG 1380 ATOM 1380 O LEU 169 0.231 0.17031.368 1.00 0.74 1SG 1381 ATOM 1381 N LEU 170 −1.989 −0.191 31.232 1.000.52 1SG 1382 ATOM 1382 CA LEU 170 −2.207 1.211 31.066 1.00 0.52 1SG1383 ATOM 1383 CB LEU 170 −3.682 1.589 30.860 1.00 0.52 1SG 1384 ATOM1384 CG LEU 170 −4.289 0.981 29.584 1.00 0.52 1SG 1385 ATOM 1385 CD2 LEU170 −3.428 1.292 28.348 1.00 0.52 1SG 1386 ATOM 1386 CD1 LEU 170 −5.7631.387 29.420 1.00 0.52 1SG 1387 ATOM 1387 C LEU 170 −1.757 1.807 32.3511.00 0.52 1SG 1388 ATOM 1388 O LEU 170 −1.990 1.244 33.420 1.00 0.52 1SG1389 ATOM 1389 N LEU 171 −1.074 2.961 32.297 1.00 0.56 1SG 1390 ATOM1390 CA LEU 171 −0.610 3.460 33.548 1.00 0.56 1SG 1391 ATOM 1391 CB LEU171 0.832 3.996 33.520 1.00 0.56 1SG 1392 ATOM 1392 CG LEU 171 1.8802.920 33.173 1.00 0.56 1SG 1393 ATOM 1393 CD2 LEU 171 1.726 2.443 31.7211.00 0.56 1SG 1394 ATOM 1394 CD1 LEU 171 1.886 1.777 34.205 1.00 0.561SG 1395 ATOM 1395 C LEU 171 −1.491 4.571 33.966 1.00 0.56 1SG 1396 ATOM1396 O LEU 171 −1.653 5.567 33.261 1.00 0.56 1SG 1397 ATOM 1397 N LYS172 −2.122 4.396 35.137 1.00 0.80 1SG 1398 ATOM 1398 CA LYS 172 −2.9095.469 35.632 1.00 0.80 1SG 1399 ATOM 1399 CB LYS 172 −4.384 5.112 35.8521.00 0.80 1SG 1400 ATOM 1400 CG LYS 172 −5.230 6.367 36.035 1.00 0.801SG 1401 ATOM 1401 CD LYS 172 −6.727 6.135 35.879 1.00 0.80 1SG 1402ATOM 1402 CE LYS 172 −7.484 7.448 35.700 1.00 0.80 1SG 1403 ATOM 1403 NZLYS 172 −7.307 8.314 36.889 1.00 0.80 1SG 1404 ATOM 1404 C LYS 172−2.329 5.846 36.950 1.00 0.80 1SG 1405 ATOM 1405 O LYS 172 −2.988 6.49737.759 1.00 0.80 1SG 1406 ATOM 1406 N LYS 173 −1.063 5.445 37.194 1.000.82 1SG 1407 ATOM 1407 CA LYS 173 −0.427 5.848 38.411 1.00 0.82 1SG1408 ATOM 1408 CB LYS 173 1.048 5.426 38.500 1.00 0.82 1SG 1409 ATOM1409 CG LYS 173 1.720 5.928 39.779 1.00 0.82 1SG 1410 ATOM 1410 CD LYS173 3.115 5.356 40.031 1.00 0.82 1SG 1411 ATOM 1411 CE LYS 173 3.8176.015 41.220 1.00 0.82 1SG 1412 ATOM 1412 NZ LYS 173 4.053 7.449 40.9331.00 0.82 1SG 1413 ATOM 1413 C LYS 173 −0.438 7.324 38.325 1.00 0.82 1SG1414 ATOM 1414 O LYS 173 −0.886 8.026 39.231 1.00 0.82 1SG 1415 ATOM1415 N ASN 174 0.052 7.821 37.181 1.00 0.73 1SG 1416 ATOM 1416 CA ASN174 −0.041 9.214 36.926 1.00 0.73 1SG 1417 ATOM 1417 CB ASN 174 1.2109.804 36.248 1.00 0.73 1SG 1418 ATOM 1418 CG ASN 174 2.365 9.758 37.2431.00 0.73 1SG 1419 ATOM 1419 OD1 ASN 174 3.531 9.741 36.851 1.00 0.731SG 1420 ATOM 1420 ND2 ASN 174 2.038 9.733 38.563 1.00 0.73 1SG 1421ATOM 1421 C ASN 174 −1.177 9.317 35.968 1.00 0.73 1SG 1422 ATOM 1422 OASN 174 −0.998 9.085 34.773 1.00 0.73 1SG 1423 ATOM 1423 N ARG 175−2.383 9.617 36.499 1.00 0.67 1SG 1424 ATOM 1424 CA ARG 175 −3.568 9.79935.712 1.00 0.67 1SG 1425 ATOM 1425 CB ARG 175 −4.686 10.472 36.528 1.000.67 1SG 1426 ATOM 1426 CG ARG 175 −6.003 10.692 35.787 1.00 0.67 1SG1427 ATOM 1427 CD ARG 175 −6.763 11.925 36.287 1.00 0.67 1SG 1428 ATOM1428 NE ARG 175 −6.997 11.789 37.753 1.00 0.67 1SG 1429 ATOM 1429 CZ ARG175 −8.194 11.321 38.213 1.00 0.67 1SG 1430 ATOM 1430 NH1 ARG 175 −9.14210.895 37.329 1.00 0.67 1SG 1431 ATOM 1431 NH2 ARG 175 −8.444 11.29339.554 1.00 0.67 1SG 1432 ATOM 1432 C ARG 175 −3.145 10.754 34.653 1.000.67 1SG 1433 ATOM 1433 O ARG 175 −2.614 11.818 34.959 1.00 0.67 1SG1434 ATOM 1434 N THR 176 −3.336 10.400 33.370 1.00 0.50 1SG 1435 ATOM1435 CA THR 176 −2.781 11.271 32.382 1.00 0.50 1SG 1436 ATOM 1436 CB THR176 −2.631 10.653 31.030 1.00 0.50 1SG 1437 ATOM 1437 OG1 THR 176 −1.8309.486 31.116 1.00 0.50 1SG 1438 ATOM 1438 CG2 THR 176 −1.922 11.68030.135 1.00 0.50 1SG 1439 ATOM 1439 C THR 176 −3.653 12.465 32.227 1.000.50 1SG 1440 ATOM 1440 O THR 176 −4.662 12.435 31.524 1.00 0.50 1SG1441 ATOM 1441 N THR 177 −3.271 13.557 32.911 1.00 0.49 1SG 1442 ATOM1442 CA THR 177 −3.992 14.785 32.818 1.00 0.49 1SG 1443 ATOM 1443 CB THR177 −3.596 15.782 33.868 1.00 0.49 1SG 1444 ATOM 1444 OG1 THR 177 −4.48216.892 33.847 1.00 0.49 1SG 1445 ATOM 1445 CG2 THR 177 −2.154 16.24733.600 1.00 0.49 1SG 1446 ATOM 1446 C THR 177 −3.693 15.393 31.485 1.000.49 1SG 1447 ATOM 1447 O THR 177 −4.553 16.023 30.872 1.00 0.49 1SG1448 ATOM 1448 N ARG 178 −2.456 15.198 30.993 1.00 0.55 1SG 1449 ATOM1449 CA ARG 178 −2.047 15.835 29.778 1.00 0.55 1SG 1450 ATOM 1450 CB ARG178 −0.563 15.641 29.439 1.00 0.55 1SG 1451 ATOM 1451 CG ARG 178 −0.09316.567 28.318 1.00 0.55 1SG 1452 ATOM 1452 CD ARG 178 −0.028 18.04228.713 1.00 0.55 1SG 1453 ATOM 1453 NE ARG 178 0.475 18.738 27.527 1.000.55 1SG 1454 ATOM 1454 CZ ARG 178 1.820 18.891 27.317 1.00 0.55 1SG1455 ATOM 1455 NH1 ARG 178 2.690 18.301 28.187 1.00 0.55 1SG 1456 ATOM1456 NH2 ARG 178 2.290 19.579 26.236 1.00 0.55 1SG 1457 ATOM 1457 C ARG178 −2.870 15.354 28.623 1.00 0.55 1SG 1458 ATOM 1458 O ARG 178 −3.31014.208 28.558 1.00 0.55 1SG 1459 ATOM 1459 N PHE 179 −3.055 16.28527.671 1.00 0.63 1SG 1460 ATOM 1460 CA PHE 179 −3.848 16.214 26.478 1.000.63 1SG 1461 ATOM 1461 CB PHE 179 −3.775 17.557 25.730 1.00 0.63 1SG1462 ATOM 1462 CG PHE 179 −4.570 17.499 24.478 1.00 0.63 1SG 1463 ATOM1463 CD1 PHE 179 −5.921 17.764 24.487 1.00 0.63 1SG 1464 ATOM 1464 CD2PHE 179 −3.952 17.182 23.295 1.00 0.63 1SG 1465 ATOM 1465 CE1 PHE 179−6.642 17.711 23.318 1.00 0.63 1SG 1466 ATOM 1466 CE2 PHE 179 −4.66517.128 22.123 1.00 0.63 1SG 1467 ATOM 1467 CZ PHE 179 −6.012 17.39422.139 1.00 0.63 1SG 1468 ATOM 1468 C PHE 179 −3.414 15.107 25.568 1.000.63 1SG 1469 ATOM 1469 O PHE 179 −4.077 14.077 25.483 1.00 0.63 1SG1470 ATOM 1470 N PHE 180 −2.280 15.293 24.865 1.00 0.88 1SG 1471 ATOM1471 CA PHE 180 −1.767 14.388 23.874 1.00 0.88 1SG 1472 ATOM 1472 CB PHE180 −0.948 13.212 24.427 1.00 0.88 1SG 1473 ATOM 1473 CG PHE 180 0.21913.927 25.002 1.00 0.88 1SG 1474 ATOM 1474 CD1 PHE 180 1.081 14.61324.175 1.00 0.88 1SG 1475 ATOM 1475 CD2 PHE 180 0.452 13.910 26.355 1.000.88 1SG 1476 ATOM 1476 CE1 PHE 180 2.155 15.292 24.695 1.00 0.88 1SG1477 ATOM 1477 CE2 PHE 180 1.526 14.584 26.878 1.00 0.88 1SG 1478 ATOM1478 CZ PHE 180 2.372 15.280 26.051 1.00 0.88 1SG 1479 ATOM 1479 C PHE180 −2.841 13.940 22.936 1.00 0.88 1SG 1480 ATOM 1480 O PHE 180 −3.94914.464 22.958 1.00 0.88 1SG 1481 ATOM 1481 N THR 181 −2.530 12.97322.054 1.00 0.90 1SG 1482 ATOM 1482 CA THR 181 −3.475 12.617 21.036 1.000.90 1SG 1483 ATOM 1483 CB THR 181 −3.041 13.113 19.689 1.00 0.90 1SG1484 ATOM 1484 OG1 THR 181 −4.099 13.022 18.750 1.00 0.90 1SG 1485 ATOM1485 CG2 THR 181 −1.844 12.268 19.230 1.00 0.90 1SG 1486 ATOM 1486 C THR181 −3.585 11.120 20.973 1.00 0.90 1SG 1487 ATOM 1487 O THR 181 −3.22410.420 21.915 1.00 0.90 1SG 1488 ATOM 1488 N GLY 182 −4.106 10.60019.841 1.00 0.78 1SG 1489 ATOM 1489 CA GLY 182 −4.346 9.202 19.628 1.000.78 1SG 1490 ATOM 1490 C GLY 182 −5.813 9.137 19.426 1.00 0.78 1SG 1491ATOM 1491 O GLY 182 −6.291 8.597 18.432 1.00 0.78 1SG 1492 ATOM 1492 NPHE 183 −6.557 9.647 20.424 1.00 0.82 1SG 1493 ATOM 1493 CA PHE 183−7.956 9.925 20.320 1.00 0.82 1SG 1494 ATOM 1494 CB PHE 183 −8.46410.186 18.895 1.00 0.82 1SG 1495 ATOM 1495 CG PHE 183 −7.724 11.34118.311 1.00 0.82 1SG 1496 ATOM 1496 CD1 PHE 183 −8.079 12.631 18.6191.00 0.82 1SG 1497 ATOM 1497 CD2 PHE 183 −6.676 11.140 17.441 1.00 0.821SG 1498 ATOM 1498 CE1 PHE 183 −7.405 13.695 18.070 1.00 0.82 1SG 1499ATOM 1499 CE2 PHE 183 −5.998 12.199 16.886 1.00 0.82 1SG 1500 ATOM 1500CZ PHE 183 −6.362 13.484 17.203 1.00 0.82 1SG 1501 ATOM 1501 C PHE 183−8.803 8.852 20.920 1.00 0.82 1SG 1502 ATOM 1502 O PHE 183 −8.356 7.75021.219 1.00 0.82 1SG 1503 ATOM 1503 N LEU 184 −10.079 9.223 21.119 1.000.90 1SG 1504 ATOM 1504 CA LEU 184 −11.233 8.501 21.572 1.00 0.90 1SG1505 ATOM 1505 CB LEU 184 −11.079 7.283 22.501 1.00 0.90 1SG 1506 ATOM1506 CG LEU 184 −11.203 5.931 21.760 1.00 0.90 1SG 1507 ATOM 1507 CD2LEU 184 −11.612 4.809 22.724 1.00 0.90 1SG 1508 ATOM 1508 CD1 LEU 184−9.996 5.589 20.881 1.00 0.90 1SG 1509 ATOM 1509 C LEU 184 −12.119 9.48922.212 1.00 0.90 1SG 1510 ATOM 1510 O LEU 184 −11.667 10.370 22.942 1.000.90 1SG 1511 ATOM 1511 N LYS 185 −13.426 9.332 21.962 1.00 0.92 1SG1512 ATOM 1512 CA LYS 185 −14.363 10.310 22.401 1.00 0.92 1SG 1513 ATOM1513 CB LYS 185 −14.828 11.187 21.243 1.00 0.92 1SG 1514 ATOM 1514 CGLYS 185 −15.394 10.383 20.073 1.00 0.92 1SG 1515 ATOM 1515 CD LYS 185−16.115 11.248 19.042 1.00 0.92 1SG 1516 ATOM 1516 CE LYS 185 −17.63111.270 19.227 1.00 0.92 1SG 1517 ATOM 1517 NZ LYS 185 −18.202 9.99618.740 1.00 0.92 1SG 1518 ATOM 1518 C LYS 185 −15.613 9.626 22.795 1.000.92 1SG 1519 ATOM 1519 O LYS 185 −16.041 8.681 22.135 1.00 0.92 1SG1520 ATOM 1520 N LEU 186 −16.253 10.137 23.860 1.00 0.79 1SG 1521 ATOM1521 CA LEU 186 −17.534 9.635 24.239 1.00 0.79 1SG 1522 ATOM 1522 CB LEU186 −17.716 9.597 25.767 1.00 0.79 1SG 1523 ATOM 1523 CG LEU 186 −18.7818.602 26.262 1.00 0.79 1SG 1524 ATOM 1524 CD2 LEU 186 −18.325 7.14826.055 1.00 0.79 1SG 1525 ATOM 1525 CD1 LEU 186 −20.159 8.896 25.6611.00 0.79 1SG 1526 ATOM 1526 C LEU 186 −18.434 10.687 23.671 1.00 0.791SG 1527 ATOM 1527 O LEU 186 −18.028 11.840 23.593 1.00 0.79 1SG 1528ATOM 1528 N ASN 187 −19.666 10.354 23.256 1.00 0.55 1SG 1529 ATOM 1529CA ASN 187 −20.495 11.325 22.590 1.00 0.55 1SG 1530 ATOM 1530 CB ASN 187−21.888 10.770 22.247 1.00 0.55 1SG 1531 ATOM 1531 CG ASN 187 −22.59411.738 21.303 1.00 0.55 1SG 1532 ATOM 1532 OD1 ASN 187 −22.142 12.85721.067 1.00 0.55 1SG 1533 ATOM 1533 ND2 ASN 187 −23.753 11.297 20.7431.00 0.55 1SG 1534 ATOM 1534 C ASN 187 −20.686 12.518 23.475 1.00 0.551SG 1535 ATOM 1535 O ASN 187 −20.703 13.652 23.000 1.00 0.55 1SG 1536ATOM 1536 N GLU 188 −20.813 12.305 24.794 1.00 0.49 1SG 1537 ATOM 1537CA GLU 188 −21.098 13.396 25.681 1.00 0.49 1SG 1538 ATOM 1538 CB GLU 188−21.293 12.962 27.142 1.00 0.49 1SG 1539 ATOM 1539 CG GLU 188 −22.69312.409 27.419 1.00 0.49 1SG 1540 ATOM 1540 CD GLU 188 −22.873 11.12726.623 1.00 0.49 1SG 1541 ATOM 1541 OE1 GLU 188 −22.225 10.112 26.9871.00 0.49 1SG 1542 ATOM 1542 OE2 GLU 188 −23.660 11.146 25.638 1.00 0.491SG 1543 ATOM 1543 C GLU 188 −20.022 14.437 25.648 1.00 0.49 1SG 1544ATOM 1544 O GLU 188 −20.329 15.625 25.737 1.00 0.49 1SG 1545 ATOM 1545 NPHE 189 −18.740 14.049 25.515 1.00 0.52 1SG 1546 ATOM 1546 CA PHE 189−17.717 15.055 25.588 1.00 0.52 1SG 1547 ATOM 1547 CB PHE 189 −16.27614.513 25.498 1.00 0.52 1SG 1548 ATOM 1548 CG PHE 189 −15.390 15.67825.782 1.00 0.52 1SG 1549 ATOM 1549 CD1 PHE 189 −15.048 16.566 24.7881.00 0.52 1SG 1550 ATOM 1550 CD2 PHE 189 −14.906 15.886 27.052 1.00 0.521SG 1551 ATOM 1551 CE1 PHE 189 −14.243 17.645 25.052 1.00 0.52 1SG 1552ATOM 1552 CE2 PHE 189 −14.097 16.966 27.320 1.00 0.52 1SG 1553 ATOM 1553CZ PHE 189 −13.764 17.850 26.322 1.00 0.52 1SG 1554 ATOM 1554 C PHE 189−17.923 16.057 24.491 1.00 0.52 1SG 1555 ATOM 1555 O PHE 189 −17.76117.258 24.703 1.00 0.52 1SG 1556 ATOM 1556 N PRO 190 −18.285 15.61023.327 1.00 0.57 1SG 1557 ATOM 1557 CA PRO 190 −18.525 16.539 22.2711.00 0.57 1SG 1558 ATOM 1558 CD PRO 190 −17.586 14.473 22.773 1.00 0.571SG 1559 ATOM 1559 CB PRO 190 −18.705 15.685 21.016 1.00 0.57 1SG 1560ATOM 1560 CG PRO 190 −18.283 14.263 21.428 1.00 0.57 1SG 1561 ATOM 1561C PRO 190 −19.657 17.459 22.571 1.00 0.57 1SG 1562 ATOM 1562 O PRO 190−19.821 18.438 21.847 1.00 0.57 1SG 1563 ATOM 1563 N ILE 191 −20.44017.193 23.628 1.00 0.63 1SG 1564 ATOM 1564 CA ILE 191 −21.536 18.06723.928 1.00 0.63 1SG 1565 ATOM 1565 CB ILE 191 −22.279 17.703 25.1811.00 0.63 1SG 1566 ATOM 1566 CG2 ILE 191 −21.392 18.069 26.384 1.00 0.631SG 1567 ATOM 1567 CG1 ILE 191 −23.642 18.416 25.207 1.00 0.63 1SG 1568ATOM 1568 CD1 ILE 191 −24.600 17.946 24.113 1.00 0.63 1SG 1569 ATOM 1569C ILE 191 −20.953 19.430 24.141 1.00 0.63 1SG 1570 ATOM 1570 O ILE 191−21.613 20.440 23.917 1.00 0.63 1SG 1571 ATOM 1571 N ARG 192 −19.68719.473 24.598 1.00 0.68 1SG 1572 ATOM 1572 CA ARG 192 −18.936 20.66624.884 1.00 0.68 1SG 1573 ATOM 1573 CB ARG 192 −17.570 20.379 25.5321.00 0.68 1SG 1574 ATOM 1574 CG ARG 192 −17.676 19.965 27.001 1.00 0.681SG 1575 ATOM 1575 CD ARG 192 −16.328 19.686 27.667 1.00 0.68 1SG 1576ATOM 1576 NE ARG 192 −16.580 19.540 29.128 1.00 0.68 1SG 1577 ATOM 1577CZ ARG 192 −16.533 20.643 29.932 1.00 0.68 1SG 1578 ATOM 1578 NH1 ARG192 −16.242 21.864 29.395 1.00 0.68 1SG 1579 ATOM 1579 NH2 ARG 192−16.776 20.525 31.270 1.00 0.68 1SG 1580 ATOM 1580 C ARG 192 −18.68221.446 23.625 1.00 0.68 1SG 1581 ATOM 1581 O ARG 192 −18.349 22.62823.679 1.00 0.68 1SG 1582 ATOM 1582 N GLN 193 −18.843 20.791 22.460 1.000.91 1SG 1583 ATOM 1583 CA GLN 193 −18.521 21.281 21.143 1.00 0.91 1SG1584 ATOM 1584 CB GLN 193 −19.005 20.337 20.047 1.00 0.91 1SG 1585 ATOM1585 CG GLN 193 −18.597 20.768 18.641 1.00 0.91 1SG 1586 ATOM 1586 CDGLN 193 −17.124 20.430 18.493 1.00 0.91 1SG 1587 ATOM 1587 OE1 GLN 193−16.449 20.113 19.471 1.00 0.91 1SG 1588 ATOM 1588 NE2 GLN 193 −16.62020.472 17.233 1.00 0.91 1SG 1589 ATOM 1589 C GLN 193 −19.101 22.61720.750 1.00 0.91 1SG 1590 ATOM 1590 O GLN 193 −18.324 23.353 20.143 1.000.91 1SG 1591 ATOM 1591 N PRO 194 −20.354 22.999 20.984 1.00 1.01 1SG1592 ATOM 1592 CA PRO 194 −20.904 24.239 20.468 1.00 1.01 1SG 1593 ATOM1593 CD PRO 194 −21.078 22.588 22.176 1.00 1.01 1SG 1594 ATOM 1594 CBPRO 194 −22.218 24.474 21.209 1.00 1.01 1SG 1595 ATOM 1595 CG PRO 194−22.003 23.756 22.545 1.00 1.01 1SG 1596 ATOM 1596 C PRO 194 −20.00925.430 20.580 1.00 1.01 1SG 1597 ATOM 1597 O PRO 194 −19.081 25.41621.387 1.00 1.01 1SG 1598 ATOM 1598 N PHE 195 −20.286 26.468 19.764 1.000.79 1SG 1599 ATOM 1599 CA PHE 195 −19.461 27.637 19.685 1.00 0.79 1SG1600 ATOM 1600 CB PHE 195 −19.816 28.497 18.454 1.00 0.79 1SG 1601 ATOM1601 CG PHE 195 −18.783 29.556 18.251 1.00 0.79 1SG 1602 ATOM 1602 CD1PHE 195 −17.527 29.221 17.799 1.00 0.79 1SG 1603 ATOM 1603 CD2 PHE 195−19.076 30.883 18.471 1.00 0.79 1SG 1604 ATOM 1604 CE1 PHE 195 −16.57130.189 17.600 1.00 0.79 1SG 1605 ATOM 1605 CE2 PHE 195 −18.124 31.85518.274 1.00 0.79 1SG 1606 ATOM 1606 CZ PHE 195 −16.867 31.509 17.8411.00 0.79 1SG 1607 ATOM 1607 C PHE 195 −19.631 28.460 20.924 1.00 0.791SG 1608 ATOM 1608 O PHE 195 −19.565 29.686 20.882 1.00 0.79 1SG 1609ATOM 1609 N SER 196 −19.853 27.809 22.078 1.00 0.60 1SG 1610 ATOM 1610CA SER 196 −19.879 28.551 23.295 1.00 0.60 1SG 1611 ATOM 1611 CB SER 196−20.204 27.680 24.520 1.00 0.60 1SG 1612 ATOM 1612 OG SER 196 −20.21628.476 25.696 1.00 0.60 1SG 1613 ATOM 1613 C SER 196 −18.477 29.02923.434 1.00 0.60 1SG 1614 ATOM 1614 O SER 196 −18.223 30.200 23.710 1.000.60 1SG 1615 ATOM 1615 N LYS 197 −17.526 28.104 23.213 1.00 0.48 1SG1616 ATOM 1616 CA LYS 197 −16.144 28.462 23.266 1.00 0.48 1SG 1617 ATOM1617 CB LYS 197 −15.492 28.164 24.626 1.00 0.48 1SG 1618 ATOM 1618 CGLYS 197 −14.105 28.791 24.786 1.00 0.48 1SG 1619 ATOM 1619 CD LYS 197−13.606 28.823 26.231 1.00 0.48 1SG 1620 ATOM 1620 CE LYS 197 −12.22629.465 26.391 1.00 0.48 1SG 1621 ATOM 1621 NZ LYS 197 −11.838 29.49027.819 1.00 0.48 1SG 1622 ATOM 1622 C LYS 197 −15.449 27.638 22.233 1.000.48 1SG 1623 ATOM 1623 O LYS 197 −14.224 27.536 22.222 1.00 0.48 1SG1624 ATOM 1624 N TRP 198 −16.231 27.036 21.318 1.00 0.45 1SG 1625 ATOM1625 CA TRP 198 −15.660 26.210 20.299 1.00 0.45 1SG 1626 ATOM 1626 CBTRP 198 −16.716 25.512 19.424 1.00 0.45 1SG 1627 ATOM 1627 CG TRP 198−16.127 24.689 18.310 1.00 0.45 1SG 1628 ATOM 1628 CD2 TRP 198 −15.35323.507 18.537 1.00 0.45 1SG 1629 ATOM 1629 CD1 TRP 198 −16.134 24.89616.961 1.00 0.45 1SG 1630 ATOM 1630 NE1 TRP 198 −15.425 23.901 16.3321.00 0.45 1SG 1631 ATOM 1631 CE2 TRP 198 −14.932 23.042 17.292 1.00 0.451SG 1632 ATOM 1632 CE3 TRP 198 −15.015 22.867 19.694 1.00 0.45 1SG 1633ATOM 1633 CZ2 TRP 198 −14.162 21.922 17.185 1.00 0.45 1SG 1634 ATOM 1634CZ3 TRP 198 −14.244 21.737 19.582 1.00 0.45 1SG 1635 ATOM 1635 CH2 TRP198 −13.826 21.273 18.352 1.00 0.45 1SG 1636 ATOM 1636 C TRP 198 −14.81027.070 19.428 1.00 0.45 1SG 1637 ATOM 1637 O TRP 198 −15.167 28.20119.106 1.00 0.45 1SG 1638 ATOM 1638 N PHE 199 −13.636 26.545 19.029 1.000.56 1SG 1639 ATOM 1639 CA PHE 199 −12.766 27.327 18.211 1.00 0.56 1SG1640 ATOM 1640 CB PHE 199 −11.353 26.744 18.069 1.00 0.56 1SG 1641 ATOM1641 CG PHE 199 −11.434 25.405 17.416 1.00 0.56 1SG 1642 ATOM 1642 CD1PHE 199 −11.531 25.276 16.048 1.00 0.56 1SG 1643 ATOM 1643 CD2 PHE 199−11.402 24.266 18.184 1.00 0.56 1SG 1644 ATOM 1644 CE1 PHE 199 −11.59424.040 15.453 1.00 0.56 1SG 1645 ATOM 1645 CE2 PHE 199 −11.464 23.02817.593 1.00 0.56 1SG 1646 ATOM 1646 CZ PHE 199 −11.560 22.909 16.2281.00 0.56 1SG 1647 ATOM 1647 C PHE 199 −13.379 27.427 16.861 1.00 0.561SG 1648 ATOM 1648 O PHE 199 −13.975 26.478 16.355 1.00 0.56 1SG 1649ATOM 1649 N VAL 200 −13.253 28.612 16.242 1.00 0.61 1SG 1650 ATOM 1650CA VAL 200 −13.833 28.818 14.954 1.00 0.61 1SG 1651 ATOM 1651 CB VAL 200−14.464 30.178 14.819 1.00 0.61 1SG 1652 ATOM 1652 CG1 VAL 200 −13.34631.231 14.759 1.00 0.61 1SG 1653 ATOM 1653 CG2 VAL 200 −15.428 30.18713.619 1.00 0.61 1SG 1654 ATOM 1654 C VAL 200 −12.712 28.706 13.974 1.000.61 1SG 1655 ATOM 1655 O VAL 200 −11.675 28.114 14.268 1.00 0.61 1SG1656 ATOM 1656 N SER 201 −12.902 29.269 12.770 1.00 0.53 1SG 1657 ATOM1657 CA SER 201 −11.891 29.224 11.761 1.00 0.53 1SG 1658 ATOM 1658 CBSER 201 −12.293 29.981 10.484 1.00 0.53 1SG 1659 ATOM 1659 OG SER 201−13.417 29.358 9.879 1.00 0.53 1SG 1660 ATOM 1660 C SER 201 −10.70029.909 12.337 1.00 0.53 1SG 1661 ATOM 1661 O SER 201 −9.561 29.63211.966 1.00 0.53 1SG 1662 ATOM 1662 N LYS 202 −10.954 30.816 13.294 1.000.41 1SG 1663 ATOM 1663 CA LYS 202 −9.916 31.594 13.894 1.00 0.41 1SG1664 ATOM 1664 CB LYS 202 −10.439 32.575 14.957 1.00 0.41 1SG 1665 ATOM1665 CG LYS 202 −11.314 33.693 14.385 1.00 0.41 1SG 1666 ATOM 1666 CDLYS 202 −12.075 34.482 15.454 1.00 0.41 1SG 1667 ATOM 1667 CE LYS 202−12.951 35.603 14.887 1.00 0.41 1SG 1668 ATOM 1668 NZ LYS 202 −14.16135.030 14.257 1.00 0.41 1SG 1669 ATOM 1669 C LYS 202 −8.941 30.68614.568 1.00 0.41 1SG 1670 ATOM 1670 O LYS 202 −7.743 30.958 14.532 1.000.41 1SG 1671 ATOM 1671 N SER 203 −9.450 29.590 15.177 1.00 0.49 1SG1672 ATOM 1672 CA SER 203 −8.716 28.629 15.965 1.00 0.49 1SG 1673 ATOM1673 CB SER 203 −9.342 27.233 15.976 1.00 0.49 1SG 1674 ATOM 1674 OG SER203 −9.310 26.673 14.671 1.00 0.49 1SG 1675 ATOM 1675 C SER 203 −7.32228.453 15.481 1.00 0.49 1SG 1676 ATOM 1676 O SER 203 −7.076 28.24914.294 1.00 0.49 1SG 1677 ATOM 1677 N GLU 204 −6.368 28.538 16.423 1.000.73 1SG 1678 ATOM 1678 CA GLU 204 −4.988 28.409 16.079 1.00 0.73 1SG1679 ATOM 1679 CB GLU 204 −4.033 28.800 17.219 1.00 0.73 1SG 1680 ATOM1680 CG GLU 204 −4.215 27.953 18.481 1.00 0.73 1SG 1681 ATOM 1681 CD GLU204 −3.214 28.433 19.522 1.00 0.73 1SG 1682 ATOM 1682 OE1 GLU 204 −2.43829.374 19.207 1.00 0.73 1SG 1683 ATOM 1683 OE2 GLU 204 −3.214 27.86520.647 1.00 0.73 1SG 1684 ATOM 1684 C GLU 204 −4.738 26.980 15.751 1.000.73 1SG 1685 ATOM 1685 O GLU 204 −5.662 26.209 15.493 1.00 0.73 1SG1686 ATOM 1686 N TYR 205 −3.447 26.603 15.740 1.00 0.73 1SG 1687 ATOM1687 CA TYR 205 −3.050 25.270 15.415 1.00 0.73 1SG 1688 ATOM 1688 CB TYR205 −1.513 25.139 15.355 1.00 0.73 1SG 1689 ATOM 1689 CG TYR 205 −1.11323.744 15.023 1.00 0.73 1SG 1690 ATOM 1690 CD1 TYR 205 −1.024 23.33513.710 1.00 0.73 1SG 1691 ATOM 1691 CD2 TYR 205 −0.814 22.849 16.0221.00 0.73 1SG 1692 ATOM 1692 CE1 TYR 205 −0.645 22.048 13.404 1.00 0.731SG 1693 ATOM 1693 CE2 TYR 205 −0.437 21.564 15.723 1.00 0.73 1SG 1694ATOM 1694 CZ TYR 205 −0.352 21.162 14.411 1.00 0.73 1SG 1695 ATOM 1695OH TYR 205 0.036 19.842 14.098 1.00 0.73 1SG 1696 ATOM 1696 C TYR 205−3.623 24.349 16.456 1.00 0.73 1SG 1697 ATOM 1697 O TYR 205 −4.15523.294 16.111 1.00 0.73 1SG 1698 ATOM 1698 N PRO 206 −3.548 24.69717.714 1.00 0.57 1SG 1699 ATOM 1699 CA PRO 206 −4.109 23.814 18.699 1.000.57 1SG 1700 ATOM 1700 CD PRO 206 −2.379 25.394 18.229 1.00 0.57 1SG1701 ATOM 1701 CB PRO 206 −3.256 23.966 19.963 1.00 0.57 1SG 1702 ATOM1702 CG PRO 206 −2.487 25.281 19.755 1.00 0.57 1SG 1703 ATOM 1703 C PRO206 −5.534 24.174 18.943 1.00 0.57 1SG 1704 ATOM 1704 O PRO 206 −5.92925.287 18.600 1.00 0.57 1SG 1705 ATOM 1705 N TRP 207 −6.334 23.25219.514 1.00 0.68 1SG 1706 ATOM 1706 CA TRP 207 −7.677 23.639 19.810 1.000.68 1SG 1707 ATOM 1707 CB TRP 207 −8.692 23.244 18.721 1.00 0.68 1SG1708 ATOM 1708 CG TRP 207 −8.882 21.772 18.457 1.00 0.68 1SG 1709 ATOM1709 CD2 TRP 207 −9.925 20.979 19.043 1.00 0.68 1SG 1710 ATOM 1710 CD1TRP 207 −8.196 20.947 17.619 1.00 0.68 1SG 1711 ATOM 1711 NE1 TRP 207−8.738 19.685 17.654 1.00 0.68 1SG 1712 ATOM 1712 CE2 TRP 207 −9.80619.692 18.522 1.00 0.68 1SG 1713 ATOM 1713 CE3 TRP 207 −10.909 21.30319.929 1.00 0.68 1SG 1714 ATOM 1714 CZ2 TRP 207 −10.674 18.702 18.8841.00 0.68 1SG 1715 ATOM 1715 CZ3 TRP 207 −11.776 20.300 20.300 1.00 0.681SG 1716 ATOM 1716 CH2 TRP 207 −11.662 19.025 19.788 1.00 0.68 1SG 1717ATOM 1717 C TRP 207 −8.092 23.031 21.117 1.00 0.68 1SG 1718 ATOM 1718 OTRP 207 −9.218 23.250 21.558 1.00 0.68 1SG 1719 ATOM 1719 N ASP 208−7.204 22.268 21.793 1.00 1.09 1SG 1720 ATOM 1720 CA ASP 208 −7.61521.711 23.056 1.00 1.09 1SG 1721 ATOM 1721 CB ASP 208 −8.097 20.25622.988 1.00 1.09 1SG 1722 ATOM 1722 CG ASP 208 −9.501 20.197 22.424 1.001.09 1SG 1723 ATOM 1723 OD1 ASP 208 −10.265 21.184 22.594 1.00 1.09 1SG1724 ATOM 1724 OD2 ASP 208 −9.828 19.141 21.825 1.00 1.09 1SG 1725 ATOM1725 C ASP 208 −6.462 21.659 24.009 1.00 1.09 1SG 1726 ATOM 1726 O ASP208 −5.497 20.937 23.766 1.00 1.09 1SG 1727 ATOM 1727 N ARG 209 −6.53922.424 25.122 1.00 1.08 1SG 1728 ATOM 1728 CA ARG 209 −5.529 22.35226.142 1.00 1.08 1SG 1729 ATOM 1729 CB ARG 209 −4.236 23.107 25.777 1.001.08 1SG 1730 ATOM 1730 CG ARG 209 −3.430 22.509 24.624 1.00 1.08 1SG1731 ATOM 1731 CD ARG 209 −2.666 21.238 25.000 1.00 1.08 1SG 1732 ATOM1732 NE ARG 209 −1.649 21.612 26.023 1.00 1.08 1SG 1733 ATOM 1733 CZ ARG209 −1.981 21.614 27.347 1.00 1.08 1SG 1734 ATOM 1734 NH1 ARG 209 −3.24221.263 27.736 1.00 1.08 1SG 1735 ATOM 1735 NH2 ARG 209 −1.050 21.96228.282 1.00 1.08 1SG 1736 ATOM 1736 C ARG 209 −6.045 23.067 27.354 1.001.08 1SG 1737 ATOM 1737 O ARG 209 −5.334 23.194 28.349 1.00 1.08 1SG1738 ATOM 1738 N TYR 210 −7.312 23.520 27.328 1.00 0.72 1SG 1739 ATOM1739 CA TYR 210 −7.780 24.330 28.417 1.00 0.72 1SG 1740 ATOM 1740 CB TYR210 −9.029 25.161 28.080 1.00 0.72 1SG 1741 ATOM 1741 CG TYR 210 −8.60626.184 27.084 1.00 0.72 1SG 1742 ATOM 1742 CD1 TYR 210 −8.530 25.87325.746 1.00 0.72 1SG 1743 ATOM 1743 CD2 TYR 210 −8.280 27.455 27.4941.00 0.72 1SG 1744 ATOM 1744 CE1 TYR 210 −8.137 26.820 24.830 1.00 0.721SG 1745 ATOM 1745 CE2 TYR 210 −7.885 28.406 26.583 1.00 0.72 1SG 1746ATOM 1746 CZ TYR 210 −7.814 28.088 25.248 1.00 0.72 1SG 1747 ATOM 1747OH TYR 210 −7.409 29.062 24.311 1.00 0.72 1SG 1748 ATOM 1748 C TYR 210−8.095 23.495 29.611 1.00 0.72 1SG 1749 ATOM 1749 O TYR 210 −8.71422.435 29.537 1.00 0.72 1SG 1750 ATOM 1750 N PRO 211 −7.619 23.98630.722 1.00 0.56 1SG 1751 ATOM 1751 CA PRO 211 −7.904 23.356 31.976 1.000.56 1SG 1752 ATOM 1752 CD PRO 211 −6.327 24.654 30.733 1.00 0.56 1SG1753 ATOM 1753 CB PRO 211 −6.904 23.928 32.977 1.00 0.56 1SG 1754 ATOM1754 CG PRO 211 −5.704 24.324 32.099 1.00 0.56 1SG 1755 ATOM 1755 C PRO211 −9.333 23.562 32.360 1.00 0.56 1SG 1756 ATOM 1756 O PRO 211 −9.87922.693 33.038 1.00 0.56 1SG 1757 ATOM 1757 N PRO 212 −9.951 24.65231.994 1.00 0.47 1SG 1758 ATOM 1758 CA PRO 212 −11.335 24.783 32.3361.00 0.47 1SG 1759 ATOM 1759 CD PRO 212 −9.279 25.943 31.981 1.00 0.471SG 1760 ATOM 1760 CB PRO 212 −11.695 26.240 32.060 1.00 0.47 1SG 1761ATOM 1761 CG PRO 212 −10.368 26.980 32.309 1.00 0.47 1SG 1762 ATOM 1762C PRO 212 −12.115 23.769 31.575 1.00 0.47 1SG 1763 ATOM 1763 O PRO 212−13.165 23.341 32.052 1.00 0.47 1SG 1764 ATOM 1764 N PHE 213 −11.64623.416 30.364 1.00 0.48 1SG 1765 ATOM 1765 CA PHE 213 −12.296 22.39829.598 1.00 0.48 1SG 1766 ATOM 1766 CB PHE 213 −11.885 22.399 28.1171.00 0.48 1SG 1767 ATOM 1767 CG PHE 213 −12.544 23.589 27.508 1.00 0.481SG 1768 ATOM 1768 CD1 PHE 213 −13.856 23.517 27.097 1.00 0.48 1SG 1769ATOM 1769 CD2 PHE 213 −11.862 24.774 27.349 1.00 0.48 1SG 1770 ATOM 1770CE1 PHE 213 −14.480 24.606 26.536 1.00 0.48 1SG 1771 ATOM 1771 CE2 PHE213 −12.481 25.866 26.788 1.00 0.48 1SG 1772 ATOM 1772 CZ PHE 213−13.791 25.784 26.380 1.00 0.48 1SG 1773 ATOM 1773 C PHE 213 −11.99421.055 30.186 1.00 0.48 1SG 1774 ATOM 1774 O PHE 213 −12.887 20.22230.325 1.00 0.48 1SG 1775 ATOM 1775 N CYS 214 −10.719 20.809 30.559 1.000.54 1SG 1776 ATOM 1776 CA CYS 214 −10.368 19.512 31.066 1.00 0.54 1SG1777 ATOM 1777 CB CYS 214 −8.856 19.308 31.285 1.00 0.54 1SG 1778 ATOM1778 SG CYS 214 −8.163 20.321 32.622 1.00 0.54 1SG 1779 ATOM 1779 C CYS214 −11.073 19.289 32.364 1.00 0.54 1SG 1780 ATOM 1780 O CYS 214 −11.69318.251 32.570 1.00 0.54 1SG 1781 ATOM 1781 N SER 215 −11.040 20.27833.269 1.00 0.41 1SG 1782 ATOM 1782 CA SER 215 −11.714 20.132 34.5261.00 0.41 1SG 1783 ATOM 1783 CB SER 215 −13.217 19.832 34.357 1.00 0.411SG 1784 ATOM 1784 OG SER 215 −13.858 19.742 35.622 1.00 0.41 1SG 1785ATOM 1785 C SER 215 −11.078 19.035 35.337 1.00 0.41 1SG 1786 ATOM 1786 OSER 215 −11.740 18.373 36.135 1.00 0.41 1SG 1787 ATOM 1787 N GLY 216−9.766 18.796 35.148 1.00 0.40 1SG 1788 ATOM 1788 CA GLY 216 −9.05917.893 36.015 1.00 0.40 1SG 1789 ATOM 1789 C GLY 216 −9.270 16.46035.633 1.00 0.40 1SG 1790 ATOM 1790 O GLY 216 −8.778 15.563 36.315 1.000.40 1SG 1791 ATOM 1791 N THR 217 −10.004 16.184 34.543 1.00 0.60 1SG1792 ATOM 1792 CA THR 217 −10.189 14.812 34.164 1.00 0.60 1SG 1793 ATOM1793 CB THR 217 −11.394 14.608 33.282 1.00 0.60 1SG 1794 ATOM 1794 OG1THR 217 −11.469 13.268 32.823 1.00 0.60 1SG 1795 ATOM 1795 CG2 THR 217−11.365 15.592 32.111 1.00 0.60 1SG 1796 ATOM 1796 C THR 217 −8.93814.329 33.497 1.00 0.60 1SG 1797 ATOM 1797 O THR 217 −8.077 15.12833.129 1.00 0.60 1SG 1798 ATOM 1798 N GLY 218 −8.795 12.990 33.331 1.000.81 1SG 1799 ATOM 1799 CA GLY 218 −7.587 12.483 32.730 1.00 0.81 1SG1800 ATOM 1800 C GLY 218 −7.851 11.189 32.012 1.00 0.81 1SG 1801 ATOM1801 O GLY 218 −8.984 10.715 31.946 1.00 0.81 1SG 1802 ATOM 1802 N TYR219 −6.783 10.606 31.411 1.00 1.03 1SG 1803 ATOM 1803 CA TYR 219 −6.9129.356 30.713 1.00 1.03 1SG 1804 ATOM 1804 CB TYR 219 −6.975 9.461 29.1741.00 1.03 1SG 1805 ATOM 1805 CG TYR 219 −7.641 8.200 28.718 1.00 1.031SG 1806 ATOM 1806 CD1 TYR 219 −8.978 8.013 28.989 1.00 1.03 1SG 1807ATOM 1807 CD2 TYR 219 −6.973 7.224 28.013 1.00 1.03 1SG 1808 ATOM 1808CE1 TYR 219 −9.635 6.870 28.598 1.00 1.03 1SG 1809 ATOM 1809 CE2 TYR 219−7.624 6.077 27.618 1.00 1.03 1SG 1810 ATOM 1810 CZ TYR 219 −8.956 5.89627.910 1.00 1.03 1SG 1811 ATOM 1811 OH TYR 219 −9.624 4.720 27.505 1.001.03 1SG 1812 ATOM 1812 C TYR 219 −5.740 8.492 31.121 1.00 1.03 1SG 1813ATOM 1813 O TYR 219 −5.057 8.803 32.095 1.00 1.03 1SG 1814 ATOM 1814 NVAL 220 −5.464 7.388 30.382 1.00 1.04 1SG 1815 ATOM 1815 CA VAL 220−4.508 6.392 30.818 1.00 1.04 1SG 1816 ATOM 1816 CB VAL 220 −5.147 5.04531.011 1.00 1.04 1SG 1817 ATOM 1817 CG1 VAL 220 −6.244 5.185 32.085 1.001.04 1SG 1818 ATOM 1818 CG2 VAL 220 −5.671 4.538 29.655 1.00 1.04 1SG1819 ATOM 1819 C VAL 220 −3.359 6.211 29.845 1.00 1.04 1SG 1820 ATOM1820 O VAL 220 −2.883 7.173 29.247 1.00 1.04 1SG 1821 ATOM 1821 N PHE221 −2.874 4.941 29.717 1.00 0.89 1SG 1822 ATOM 1822 CA PHE 221 −1.7844.420 28.912 1.00 0.89 1SG 1823 ATOM 1823 CB PHE 221 −2.152 4.261 27.4171.00 0.89 1SG 1824 ATOM 1824 CG PHE 221 −2.505 5.627 26.946 1.00 0.891SG 1825 ATOM 1825 CD1 PHE 221 −1.531 6.499 26.514 1.00 0.89 1SG 1826ATOM 1826 CD2 PHE 221 −3.817 6.037 26.952 1.00 0.89 1SG 1827 ATOM 1827CE1 PHE 221 −1.857 7.761 26.097 1.00 0.89 1SG 1828 ATOM 1828 CE2 PHE 221−4.140 7.303 26.538 1.00 0.89 1SG 1829 ATOM 1829 CZ PHE 221 −3.162 8.17326.124 1.00 0.89 1SG 1830 ATOM 1830 C PHE 221 −0.575 5.288 29.000 1.000.89 1SG 1831 ATOM 1831 O PHE 221 0.336 5.171 28.184 1.00 0.89 1SG 1832ATOM 1832 N SER 222 −0.507 6.171 30.009 1.00 0.69 1SG 1833 ATOM 1833 CASER 222 0.669 6.982 30.047 1.00 0.69 1SG 1834 ATOM 1834 CB SER 222 0.6058.134 31.062 1.00 0.69 1SG 1835 ATOM 1835 OG SER 222 1.805 8.893 31.0181.00 0.69 1SG 1836 ATOM 1836 C SER 222 1.802 6.087 30.425 1.00 0.69 1SG1837 ATOM 1837 O SER 222 1.879 5.601 31.552 1.00 0.69 1SG 1838 ATOM 1838N GLY 223 2.713 5.840 29.468 1.00 0.58 1SG 1839 ATOM 1839 CA GLY 2233.831 5.010 29.785 1.00 0.58 1SG 1840 ATOM 1840 C GLY 223 3.731 3.73329.017 1.00 0.58 1SG 1841 ATOM 1841 O GLY 223 4.732 3.037 28.856 1.000.58 1SG 1842 ATOM 1842 N ASP 224 2.537 3.375 28.504 1.00 0.57 1SG 1843ATOM 1843 CA ASP 224 2.477 2.129 27.796 1.00 0.57 1SG 1844 ATOM 1844 CBASP 224 1.057 1.665 27.414 1.00 0.57 1SG 1845 ATOM 1845 CG ASP 224 0.4402.587 26.370 1.00 0.57 1SG 1846 ATOM 1846 OD1 ASP 224 0.941 3.727 26.1851.00 0.57 1SG 1847 ATOM 1847 OD2 ASP 224 −0.558 2.153 25.735 1.00 0.571SG 1848 ATOM 1848 C ASP 224 3.239 2.284 26.526 1.00 0.57 1SG 1849 ATOM1849 O ASP 224 3.945 3.268 26.322 1.00 0.57 1SG 1850 ATOM 1850 N VAL 2253.143 1.284 25.637 1.00 0.38 1SG 1851 ATOM 1851 CA VAL 225 3.751 1.45724.358 1.00 0.38 1SG 1852 ATOM 1852 CB VAL 225 4.016 0.186 23.605 1.000.38 1SG 1853 ATOM 1853 CG1 VAL 225 4.495 0.574 22.195 1.00 0.38 1SG1854 ATOM 1854 CG2 VAL 225 5.015 −0.681 24.392 1.00 0.38 1SG 1855 ATOM1855 C VAL 225 2.724 2.198 23.573 1.00 0.38 1SG 1856 ATOM 1856 O VAL 2251.530 1.918 23.685 1.00 0.38 1SG 1857 ATOM 1857 N ALA 226 3.161 3.18522.774 1.00 0.19 1SG 1858 ATOM 1858 CA ALA 226 2.214 3.969 22.043 1.000.19 1SG 1859 ATOM 1859 CB ALA 226 2.845 5.125 21.249 1.00 0.19 1SG 1860ATOM 1860 C ALA 226 1.533 3.079 21.068 1.00 0.19 1SG 1861 ATOM 1861 OALA 226 2.154 2.231 20.429 1.00 0.19 1SG 1862 ATOM 1862 N SER 227 0.2033.224 20.977 1.00 0.25 1SG 1863 ATOM 1863 CA SER 227 −0.583 2.459 20.0661.00 0.25 1SG 1864 ATOM 1864 CB SER 227 −2.071 2.480 20.440 1.00 0.251SG 1865 ATOM 1865 OG SER 227 −2.691 3.654 19.945 1.00 0.25 1SG 1866ATOM 1866 C SER 227 −0.405 3.032 18.686 1.00 0.25 1SG 1867 ATOM 1867 OSER 227 −0.545 2.325 17.689 1.00 0.25 1SG 1868 ATOM 1868 N GLN 228−0.103 4.347 18.589 1.00 0.40 1SG 1869 ATOM 1869 CA GLN 228 −0.038 4.98017.299 1.00 0.40 1SG 1870 ATOM 1870 CB GLN 228 −1.067 6.118 17.149 1.000.40 1SG 1871 ATOM 1871 CG GLN 228 −1.178 6.699 15.739 1.00 0.40 1SG1872 ATOM 1872 CD GLN 228 −2.233 7.796 15.789 1.00 0.40 1SG 1873 ATOM1873 OE1 GLN 228 −3.383 7.552 16.153 1.00 0.40 1SG 1874 ATOM 1874 NE2GLN 228 −1.837 9.043 15.424 1.00 0.40 1SG 1875 ATOM 1875 C GLN 228 1.3325.538 17.049 1.00 0.40 1SG 1876 ATOM 1876 O GLN 228 2.190 5.564 17.9291.00 0.40 1SG 1877 ATOM 1877 N VAL 229 1.549 5.989 15.783 1.00 0.64 1SG1878 ATOM 1878 CA VAL 229 2.804 6.506 15.297 1.00 0.64 1SG 1879 ATOM1879 CB VAL 229 3.249 5.763 14.065 1.00 0.64 1SG 1880 ATOM 1880 CG1 VAL229 4.585 6.325 13.538 1.00 0.64 1SG 1881 ATOM 1881 CG2 VAL 229 3.3004.271 14.414 1.00 0.64 1SG 1882 ATOM 1882 C VAL 229 2.598 7.969 14.9481.00 0.64 1SG 1883 ATOM 1883 O VAL 229 1.468 8.436 14.837 1.00 0.64 1SG1884 ATOM 1884 N TYR 230 3.717 8.703 14.765 1.00 0.90 1SG 1885 ATOM 1885CA TYR 230 3.820 10.133 14.577 1.00 0.90 1SG 1886 ATOM 1886 CB TYR 2305.218 10.589 14.124 1.00 0.90 1SG 1887 ATOM 1887 CG TYR 230 5.413 10.10212.729 1.00 0.90 1SG 1888 ATOM 1888 CD1 TYR 230 5.783 8.800 12.479 1.000.90 1SG 1889 ATOM 1889 CD2 TYR 230 5.225 10.957 11.667 1.00 0.90 1SG1890 ATOM 1890 CE1 TYR 230 5.962 8.356 11.190 1.00 0.90 1SG 1891 ATOM1891 CE2 TYR 230 5.404 10.518 10.377 1.00 0.90 1SG 1892 ATOM 1892 CZ TYR230 5.772 9.217 10.137 1.00 0.90 1SG 1893 ATOM 1893 OH TYR 230 5.9568.766 8.813 1.00 0.90 1SG 1894 ATOM 1894 C TYR 230 2.857 10.685 13.5781.00 0.90 1SG 1895 ATOM 1895 O TYR 230 2.184 9.960 12.847 1.00 0.90 1SG1896 ATOM 1896 N ASN 231 2.781 12.037 13.565 1.00 1.04 1SG 1897 ATOM1897 CA ASN 231 1.960 12.836 12.701 1.00 1.04 1SG 1898 ATOM 1898 CB ASN231 0.573 13.143 13.285 1.00 1.04 1SG 1899 ATOM 1899 CG ASN 231 −0.21211.843 13.349 1.00 1.04 1SG 1900 ATOM 1900 OD1 ASN 231 −0.360 11.14112.349 1.00 1.04 1SG 1901 ATOM 1901 ND2 ASN 231 −0.725 11.508 14.5631.00 1.04 1SG 1902 ATOM 1902 C ASN 231 2.663 14.153 12.566 1.00 1.04 1SG1903 ATOM 1903 O ASN 231 3.883 14.226 12.709 1.00 1.04 1SG 1904 ATOM1904 N VAL 232 1.912 15.236 12.270 1.00 1.06 1SG 1905 ATOM 1905 CA VAL232 2.550 16.517 12.145 1.00 1.06 1SG 1906 ATOM 1906 CB VAL 232 2.06717.344 10.991 1.00 1.06 1SG 1907 ATOM 1907 CG1 VAL 232 2.345 16.5809.687 1.00 1.06 1SG 1908 ATOM 1908 CG2 VAL 232 0.593 17.714 11.228 1.001.06 1SG 1909 ATOM 1909 C VAL 232 2.245 17.307 13.375 1.00 1.06 1SG 1910ATOM 1910 O VAL 232 1.130 17.268 13.892 1.00 1.06 1SG 1911 ATOM 1911 NSER 233 3.261 18.029 13.882 1.00 1.12 1SG 1912 ATOM 1912 CA SER 2333.115 18.867 15.035 1.00 1.12 1SG 1913 ATOM 1913 CB SER 233 2.296 18.23816.177 1.00 1.12 1SG 1914 ATOM 1914 OG SER 233 2.950 17.081 16.679 1.001.12 1SG 1915 ATOM 1915 C SER 233 4.489 19.099 15.556 1.00 1.12 1SG 1916ATOM 1916 O SER 233 5.473 18.697 14.937 1.00 1.12 1SG 1917 ATOM 1917 NLYS 234 4.596 19.782 16.710 1.00 1.27 1SG 1918 ATOM 1918 CA LYS 2345.900 19.973 17.264 1.00 1.27 1SG 1919 ATOM 1919 CB LYS 234 6.091 21.32817.964 1.00 1.27 1SG 1920 ATOM 1920 CG LYS 234 5.999 22.522 17.012 1.001.27 1SG 1921 ATOM 1921 CD LYS 234 6.989 22.448 15.847 1.00 1.27 1SG1922 ATOM 1922 CE LYS 234 8.447 22.306 16.283 1.00 1.27 1SG 1923 ATOM1923 NZ LYS 234 8.878 23.520 17.011 1.00 1.27 1SG 1924 ATOM 1924 C LYS234 6.076 18.911 18.296 1.00 1.27 1SG 1925 ATOM 1925 O LYS 234 5.81519.124 19.478 1.00 1.27 1SG 1926 ATOM 1926 N SER 235 6.520 17.719 17.8661.00 1.18 1SG 1927 ATOM 1927 CA SER 235 6.701 16.649 18.799 1.00 1.181SG 1928 ATOM 1928 CB SER 235 5.736 15.472 18.553 1.00 1.18 1SG 1929ATOM 1929 OG SER 235 5.949 14.433 19.499 1.00 1.18 1SG 1930 ATOM 1930 CSER 235 8.093 16.157 18.619 1.00 1.18 1SG 1931 ATOM 1931 O SER 235 8.83316.648 17.768 1.00 1.18 1SG 1932 ATOM 1932 N VAL 236 8.501 15.182 19.4481.00 1.13 1SG 1933 ATOM 1933 CA VAL 236 9.813 14.646 19.289 1.00 1.131SG 1934 ATOM 1934 CB VAL 236 10.178 13.648 20.346 1.00 1.13 1SG 1935ATOM 1935 CG1 VAL 236 10.231 14.374 21.702 1.00 1.13 1SG 1936 ATOM 1936CG2 VAL 236 9.157 12.500 20.303 1.00 1.13 1SG 1937 ATOM 1937 C VAL 2369.822 13.973 17.959 1.00 1.13 1SG 1938 ATOM 1938 O VAL 236 8.778 13.77117.338 1.00 1.13 1SG 1939 ATOM 1939 N PRO 237 10.987 13.649 17.490 1.001.27 1SG 1940 ATOM 1940 CA PRO 237 11.073 13.048 16.191 1.00 1.27 1SG1941 ATOM 1941 CD PRO 237 12.147 14.475 17.784 1.00 1.27 1SG 1942 ATOM1942 CB PRO 237 12.537 13.163 15.778 1.00 1.27 1SG 1943 ATOM 1943 CG PRO237 13.020 14.422 16.521 1.00 1.27 1SG 1944 ATOM 1944 C PRO 237 10.52411.659 16.132 1.00 1.27 1SG 1945 ATOM 1945 O PRO 237 10.136 11.23115.045 1.00 1.27 1SG 1946 ATOM 1946 N TYR 238 10.490 10.925 17.260 1.001.25 1SG 1947 ATOM 1947 CA TYR 238 9.978 9.584 17.193 1.00 1.25 1SG 1948ATOM 1948 CB TYR 238 11.052 8.501 16.976 1.00 1.25 1SG 1949 ATOM 1949 CGTYR 238 11.605 8.589 15.597 1.00 1.25 1SG 1950 ATOM 1950 CD1 TYR 23810.924 8.027 14.541 1.00 1.25 1SG 1951 ATOM 1951 CD2 TYR 238 12.8079.212 15.359 1.00 1.25 1SG 1952 ATOM 1952 CE1 TYR 238 11.428 8.09613.264 1.00 1.25 1SG 1953 ATOM 1953 CE2 TYR 238 13.317 9.284 14.084 1.001.25 1SG 1954 ATOM 1954 CZ TYR 238 12.627 8.727 13.034 1.00 1.25 1SG1955 ATOM 1955 OH TYR 238 13.149 8.800 11.724 1.00 1.25 1SG 1956 ATOM1956 C TYR 238 9.343 9.229 18.509 1.00 1.25 1SG 1957 ATOM 1957 O TYR 2389.547 9.898 19.521 1.00 1.25 1SG 1958 ATOM 1958 N ILE 239 8.533 8.14618.497 1.00 0.99 1SG 1959 ATOM 1959 CA ILE 239 7.857 7.586 19.637 1.000.99 1SG 1960 ATOM 1960 CB ILE 239 6.487 8.185 19.822 1.00 0.99 1SG 1961ATOM 1961 CG2 ILE 239 5.630 7.717 18.634 1.00 0.99 1SG 1962 ATOM 1962CG1 ILE 239 5.878 7.870 21.204 1.00 0.99 1SG 1963 ATOM 1963 CD1 ILE 2395.496 6.407 21.418 1.00 0.99 1SG 1964 ATOM 1964 C ILE 239 7.707 6.13919.274 1.00 0.99 1SG 1965 ATOM 1965 O ILE 239 7.548 5.818 18.097 1.000.99 1SG 1966 ATOM 1966 N LYS 240 7.770 5.212 20.249 1.00 0.53 1SG 1967ATOM 1967 CA LYS 240 7.679 3.833 19.855 1.00 0.53 1SG 1968 ATOM 1968 CBLYS 240 8.285 2.822 20.839 1.00 0.53 1SG 1969 ATOM 1969 CG LYS 240 9.7732.568 20.606 1.00 0.53 1SG 1970 ATOM 1970 CD LYS 240 10.387 1.586 21.6051.00 0.53 1SG 1971 ATOM 1971 CE LYS 240 11.729 1.023 21.135 1.00 0.531SG 1972 ATOM 1972 NZ LYS 240 12.260 0.071 22.135 1.00 0.53 1SG 1973ATOM 1973 C LYS 240 6.266 3.430 19.623 1.00 0.53 1SG 1974 ATOM 1974 OLYS 240 5.338 3.925 20.259 1.00 0.53 1SG 1975 ATOM 1975 N LEU 241 6.0982.489 18.670 1.00 0.31 1SG 1976 ATOM 1976 CA LEU 241 4.822 1.952 18.3081.00 0.31 1SG 1977 ATOM 1977 CB LEU 241 4.636 1.835 16.785 1.00 0.31 1SG1978 ATOM 1978 CG LEU 241 3.275 1.258 16.358 1.00 0.31 1SG 1979 ATOM1979 CD2 LEU 241 3.248 0.966 14.847 1.00 0.31 1SG 1980 ATOM 1980 CD1 LEU241 2.118 2.166 16.810 1.00 0.31 1SG 1981 ATOM 1981 C LEU 241 4.7760.574 18.886 1.00 0.31 1SG 1982 ATOM 1982 O LEU 241 5.777 −0.141 18.8961.00 0.31 1SG 1983 ATOM 1983 N GLU 242 3.600 0.166 19.399 1.00 0.43 1SG1984 ATOM 1984 CA GLU 242 3.506 −1.129 20.003 1.00 0.43 1SG 1985 ATOM1985 CB GLU 242 2.214 −1.325 20.816 1.00 0.43 1SG 1986 ATOM 1986 CG GLU242 0.926 −1.077 20.027 1.00 0.43 1SG 1987 ATOM 1987 CD GLU 242 −0.248−1.240 20.983 1.00 0.43 1SG 1988 ATOM 1988 OE1 GLU 242 −0.068 −1.91122.032 1.00 0.43 1SG 1989 ATOM 1989 OE2 GLU 242 −1.343 −0.697 20.6881.00 0.43 1SG 1990 ATOM 1990 C GLU 242 3.593 −2.172 18.938 1.00 0.43 1SG1991 ATOM 1991 O GLU 242 2.625 −2.471 18.238 1.00 0.43 1SG 1992 ATOM1992 N ASP 243 4.817 −2.698 18.770 1.00 0.56 1SG 1993 ATOM 1993 CA ASP243 5.146 −3.745 17.854 1.00 0.56 1SG 1994 ATOM 1994 CB ASP 243 6.670−3.902 17.738 1.00 0.56 1SG 1995 ATOM 1995 CG ASP 243 6.971 −4.94216.677 1.00 0.56 1SG 1996 ATOM 1996 OD1 ASP 243 6.003 −5.362 15.986 1.000.56 1SG 1997 ATOM 1957 OD2 ASP 243 8.163 −5.332 16.538 1.00 0.56 1SG1998 ATOM 1998 C ASP 243 4.609 −5.039 18.380 1.00 0.56 1SG 1999 ATOM1999 O ASP 243 4.073 −5.859 17.637 1.00 0.56 1SG 2000 ATOM 2000 N VAL244 4.732 −5.236 19.705 1.00 0.59 1SG 2001 ATOM 2001 CA VAL 244 4.410−6.491 20.324 1.00 0.59 1SG 2002 ATOM 2002 CB VAL 244 5.166 −6.69121.612 1.00 0.59 1SG 2003 ATOM 2003 CG1 VAL 244 4.744 −5.581 22.592 1.000.59 1SG 2004 ATOM 2004 CG2 VAL 244 4.911 −8.111 22.148 1.00 0.59 1SG2005 ATOM 2005 C VAL 244 2.948 −6.580 20.617 1.00 0.59 1SG 2006 ATOM2006 O VAL 244 2.264 −5.563 20.726 1.00 0.59 1SG 2007 ATOM 2007 N PHE245 2.480 −7.844 20.736 1.00 0.66 1SG 2008 ATOM 2008 CA PHE 245 1.163−8.327 21.044 1.00 0.66 1SG 2009 ATOM 2009 CB PHE 245 1.286 −9.61321.890 1.00 0.66 1SG 2010 ATOM 2010 CG PHE 245 0.002 −10.371 21.952 1.000.66 1SG 2011 ATOM 2011 CD1 PHE 245 −0.303 −11.309 20.994 1.00 0.66 1SG2012 ATOM 2012 CD2 PHE 245 −0.897 −10.157 22.972 1.00 0.66 1SG 2013 ATOM2013 CE1 PHE 245 −1.482 −12.022 21.046 1.00 0.66 1SG 2014 ATOM 2014 CE2PHE 245 −2.077 −10.864 23.029 1.00 0.66 1SG 2015 ATOM 2015 CZ PHE 245−2.372 −11.799 22.068 1.00 0.66 1SG 2016 ATOM 2016 C PHE 245 0.465−7.295 21.862 1.00 0.66 1SG 2017 ATOM 2017 O PHE 245 −0.054 −6.31521.351 1.00 0.66 1SG 2018 ATOM 2018 N VAL 246 0.428 −7.475 23.183 1.000.80 1SG 2019 ATOM 2019 CA VAL 246 −0.260 −6.518 23.988 1.00 0.80 1SG2020 ATOM 2020 CB VAL 246 −1.692 −6.277 23.557 1.00 0.80 1SG 2021 ATOM2021 CG1 VAL 246 −2.464 −7.608 23.384 1.00 0.80 1SG 2022 ATOM 2022 CG2VAL 246 −2.317 −5.290 24.563 1.00 0.80 1SG 2023 ATOM 2023 C VAL 246−0.158 −7.029 25.381 1.00 0.80 1SG 2024 ATOM 2024 O VAL 246 0.880 −6.89426.026 1.00 0.80 1SG 2025 ATOM 2025 N GLY 247 −1.249 −7.591 25.906 1.000.83 1SG 2026 ATOM 2026 CA GLY 247 −1.230 −8.217 27.183 1.00 0.83 1SG2027 ATOM 2027 C GLY 247 −2.418 −9.088 27.110 1.00 0.83 1SG 2028 ATOM2028 O GLY 247 −3.167 −9.197 28.079 1.00 0.83 1SG 2029 ATOM 2029 N LEU248 −2.550 −9.790 25.955 1.00 0.72 1SG 2030 ATOM 2030 CA LEU 248 −3.691−10.543 25.495 1.00 0.72 1SG 2031 ATOM 2031 CB LEU 248 −3.803 −12.02425.954 1.00 0.72 1SG 2032 ATOM 2032 CG LEU 248 −3.676 −12.324 27.4621.00 0.72 1SG 2033 ATOM 2033 CD2 LEU 248 −2.280 −11.921 27.968 1.00 0.721SG 2034 ATOM 2034 CD1 LEU 248 −4.008 −13.804 27.773 1.00 0.72 1SG 2035ATOM 2035 C LEU 248 −4.972 −9.833 25.768 1.00 0.72 1SG 2036 ATOM 2036 OLEU 248 −4.999 −8.781 26.408 1.00 0.72 1SG 2037 ATOM 2037 N CYS 249−6.040 −10.374 25.129 1.00 0.42 1SG 2038 ATOM 2038 CA CYS 249 −7.394−9.892 25.098 1.00 0.42 1SG 2039 ATOM 2039 CB CYS 249 −8.437 −11.01725.079 1.00 0.42 1SG 2040 ATOM 2040 SG CYS 249 −8.276 −12.057 23.5981.00 0.42 1SG 2041 ATOM 2041 C CYS 249 −7.636 −9.035 26.285 1.00 0.421SG 2042 ATOM 2042 O CYS 249 −7.946 −9.504 27.378 1.00 0.42 1SG 2043ATOM 2043 N LEU 250 −7.373 −7.730 26.089 1.00 0.27 1SG 2044 ATOM 2044 CALEU 250 −7.515 −6.751 27.115 1.00 0.27 1SG 2045 ATOM 2045 CB LEU 250−7.179 −5.340 26.601 1.00 0.27 1SG 2046 ATOM 2046 CG LEU 250 −5.732−5.229 26.085 1.00 0.27 1SG 2047 ATOM 2047 CD2 LEU 250 −4.731 −5.86027.067 1.00 0.27 1SG 2048 ATOM 2048 CD1 LEU 250 −5.390 −3.778 25.7241.00 0.27 1SG 2049 ATOM 2049 C LEU 250 −8.954 −6.821 27.467 1.00 0.271SG 2050 ATOM 2050 O LEU 250 −9.345 −6.703 28.628 1.00 0.27 1SG 2051ATOM 2051 N GLU 251 −9.771 −7.056 26.430 1.00 0.40 1SG 2052 ATOM 2052 CAGLU 251 −11.181 −7.211 26.574 1.00 0.40 1SG 2053 ATOM 2053 CB GLU 251−11.849 −7.547 25.232 1.00 0.40 1SG 2054 ATOM 2054 CG GLU 251 −13.367−7.701 25.305 1.00 0.40 1SG 2055 ATOM 2055 CD GLU 251 −13.823 −8.09623.910 1.00 0.40 1SG 2056 ATOM 2056 OE1 GLU 251 −13.140 −8.965 23.3031.00 0.40 1SG 2057 ATOM 2057 OE2 GLU 251 −14.845 −7.536 23.430 1.00 0.401SG 2058 ATOM 2058 C GLU 251 −11.377 −8.384 27.478 1.00 0.40 1SG 2059ATOM 2059 O GLU 251 −12.255 −8.382 28.337 1.00 0.40 1SG 2060 ATOM 2060 NARG 252 −10.542 −9.424 27.309 1.00 0.44 1SG 2061 ATOM 2061 CA ARG 252−10.637 −10.624 28.090 1.00 0.44 1SG 2062 ATOM 2062 CB ARG 252 −9.673−11.743 27.658 1.00 0.44 1SG 2063 ATOM 2063 CG ARG 252 −9.969 −13.03928.416 1.00 0.44 1SG 2064 ATOM 2064 CD ARG 252 −9.068 −14.227 23.0831.00 0.44 1SG 2065 ATOM 2065 NE ARG 252 −9.531 −15.347 28.951 1.00 0.441SG 2066 ATOM 2066 CZ ARG 252 −8.790 −16.483 29.113 1.00 0.44 1SG 2067ATOM 2067 NH1 ARG 252 −7.585 −16.622 28.486 1.00 0.44 1SG 2068 ATOM 2068NH2 ARG 252 −9.262 −17.481 29.915 1.00 0.44 1SG 2069 ATOM 2069 C ARG 252−10.355 −10.370 29.543 1.00 0.44 1SG 2070 ATOM 2070 O ARG 252 −11.029−10.934 30.404 1.00 0.44 1SG 2071 ATOM 2071 N LEU 253 −9.362 −9.51929.872 1.00 0.35 1SG 2072 ATOM 2072 CA LEU 253 −9.052 −9.354 31.268 1.000.35 1SG 2073 ATOM 2073 CB LEU 253 −7.595 −8.962 31.571 1.00 0.35 1SG2074 ATOM 2074 CG LEU 253 −6.574 −10.064 31.236 1.00 0.35 1SG 2075 ATOM2075 CD2 LEU 253 −7.047 −11.446 31.719 1.00 0.35 1SG 2076 ATOM 2076 CD1LEU 253 −5.179 −9.694 31.762 1.00 0.35 1SG 2077 ATOM 2077 C LEU 253−9.932 −8.309 31.874 1.00 0.35 1SG 2078 ATOM 2078 O LEU 253 −10.201−7.269 31.273 1.00 0.35 1SG 2079 ATOM 2079 N ASN 254 −10.415 −8.58833.102 1.00 0.53 1SG 2080 ATOM 2080 CA ASN 254 −11.278 −7.691 33.8151.00 0.53 1SG 2081 ATOM 2081 CB ASN 254 −12.371 −8.438 34.601 1.00 0.531SG 2082 ATOM 2082 CG ASN 254 −13.228 −7.402 35.307 1.00 0.53 1SG 2083ATOM 2083 OD1 ASN 254 −13.531 −6.345 34.758 1.00 0.53 1SG 2084 ATOM 2084ND2 ASN 254 −13.615 −7.710 36.575 1.00 0.53 1SG 2085 ATOM 2085 C ASN 254−10.467 −6.950 34.832 1.00 0.53 1SG 2086 ATOM 2086 O ASN 254 −10.598−5.736 34.991 1.00 0.53 1SG 2087 ATOM 2087 N ILE 255 −9.575 −7.67835.535 1.00 0.84 1SG 2088 ATOM 2088 CA ILE 255 −8.825 −7.122 36.623 1.000.84 1SG 2089 ATOM 2089 CB ILE 255 −7.789 −8.060 37.178 1.00 0.84 1SG2090 ATOM 2090 CG2 ILE 255 −8.514 −9.317 37.685 1.00 0.84 1SG 2091 ATOM2091 CG1 ILE 255 −6.687 −8.357 36.143 1.00 0.84 1SG 2092 ATOM 2092 CD1ILE 255 −7.191 −9.042 34.875 1.00 0.84 1SG 2093 ATOM 2093 C ILE 255−8.094 −5.922 36.133 1.00 0.84 1SG 2094 ATOM 2094 O ILE 255 −7.984−4.914 36.832 1.00 0.84 1SG 2095 ATOM 2095 N ARG 256 −7.583 −5.98434.899 1.00 0.88 1SG 2096 ATOM 2096 CA ARG 256 −6.806 −4.892 34.410 1.000.88 1SG 2097 ATOM 2097 CB ARG 256 −6.290 −5.149 32.991 1.00 0.88 1SG2098 ATOM 2098 CG ARG 256 −5.578 −6.499 32.890 1.00 0.88 1SG 12099 ATOM2099 CD ARG 256 −4.679 −6.639 31.665 1.00 0.88 1SG 2100 ATOM 2100 NE ARG256 −3.325 −6.205 32.100 1.00 0.88 1SG 2101 ATOM 2101 CZ ARG 256 −2.481−7.100 32.687 1.00 0.88 1SG 2102 ATOM 2102 NH1 ARG 256 −2.846 −8.41032.794 1.00 0.88 1SG 2103 ATOM 2103 NH2 ARG 256 −1.275 −6.677 33.1681.00 0.88 1SG 2104 ATOM 2104 C ARG 256 −7.681 −3.686 34.395 1.00 0.881SG 2105 ATOM 2105 O ARG 256 −7.233 −2.577 34.678 1.00 0.88 1SG 2106ATOM 2106 N LEU 257 −8.971 −3.887 34.083 1.00 0.74 1SG 2107 ATOM 2107 CALEU 257 −9.912 −2.817 33.949 1.00 0.74 1SG 2108 ATOM 2108 CB LEU 257−11.272 −3.322 33.412 1.00 0.74 1SG 2109 ATOM 2109 CG LEU 257 −12.354−2.247 33.176 1.00 0.74 1SG 2110 ATOM 2110 CD2 LEU 257 −11.831 −1.11932.269 1.00 0.74 1SG 2111 ATOM 2111 CD1 LEU 257 −12.919 −1.723 34.4971.00 0.74 1SG 2112 ATOM 2112 C LEU 257 −10.111 −2.134 35.269 1.00 0.741SG 2113 ATOM 2113 O LEU 257 −10.251 −0.913 35.308 1.00 0.74 1SG 2114ATOM 2114 N GLU 258 −10.117 −2.892 36.386 1.00 0.51 1SG 2115 ATOM 2115CA GLU 258 −10.423 −2.316 37.668 1.00 0.51 1SG 2116 ATOM 2116 CB GLU 258−10.395 −3.321 38.843 1.00 0.51 1SG 2117 ATOM 2117 CG GLU 258 −8.995−3.866 39.151 1.00 0.51 1SG 2118 ATOM 2118 CD GLU 258 −9.049 −4.75940.390 1.00 0.51 1SG 2119 ATOM 2119 OE1 GLU 258 −9.619 −5.877 40.2801.00 0.51 1SG 2120 ATOM 2120 OE2 GLU 258 −8.515 −4.341 41.455 1.00 0.511SG 2121 ATOM 2121 C GLU 258 −9.424 −1.255 38.017 1.00 0.51 1SG 2122ATOM 2122 O GLU 258 −9.792 −0.206 38.542 1.00 0.51 1SG 2123 ATOM 2123 NGLU 259 −8.132 −1.476 37.721 1.00 0.33 1SG 2124 ATOM 2124 CA GLU 259−7.145 −0.524 38.152 1.00 0.33 1SG 2125 ATOM 2125 CB GLU 259 −5.704−0.905 37.767 1.00 0.33 1SG 2126 ATOM 2126 CG GLU 259 −5.458 −1.00836.259 1.00 0.33 1SG 2127 ATOM 2127 CD GLU 259 −4.003 −1.410 36.039 1.000.33 1SG 2128 ATOM 2128 OE1 GLU 259 −3.097 −0.610 36.396 1.00 0.33 1SG2129 ATOM 2129 OE2 GLU 259 −3.781 −2.533 35.511 1.00 0.33 1SG 2130 ATOM2130 C GLU 259 −7.428 0.818 37.554 1.00 0.33 1SG 2131 ATOM 2131 O GLU259 −7.266 1.840 38.220 1.00 0.33 1SG 2132 ATOM 2132 N LEU 260 −7.8720.855 36.283 1.00 0.50 1SG 2133 ATOM 2133 CA LEU 260 −8.084 2.101 35.6051.00 0.50 1SG 2134 ATOM 2134 CB LEU 260 −8.501 1.931 34.138 1.00 0.501SG 2135 ATOM 2135 CG LEU 260 −7.363 1.394 33.253 1.00 0.50 1SG 2136ATOM 2136 CD2 LEU 260 −6.865 0.028 33.738 1.00 0.50 1SG 2137 ATOM 2137CD1 LEU 260 −6.220 2.413 33.129 1.00 0.50 1SG 2138 ATOM 2138 C LEU 260−9.138 2.921 36.271 1.00 0.50 1SG 2139 ATOM 2139 O LEU 260 −8.970 4.13136.415 1.00 0.50 1SG 2140 ATOM 2140 N HIS 261 −10.252 2.311 36.715 1.000.79 1SG 2141 ATOM 2141 CA HIS 261 −11.271 3.157 37.259 1.00 0.79 1SG2142 ATOM 2142 ND1 HIS 261 −12.880 1.368 39.754 1.00 0.79 1SG 2143 ATOM2143 CG HIS 261 −12.669 1.291 38.396 1.00 0.79 1SG 2144 ATOM 2144 CB HIS261 −12.646 2.476 37.474 1.00 0.79 1SG 2145 ATOM 2145 NE2 HIS 261−12.653 −0.789 39.268 1.00 0.79 1SG 2146 ATOM 2146 CD2 HIS 261 −12.534−0.033 38.115 1.00 0.79 1SG 2147 ATOM 2147 CE1 HIS 261 −12.861 0.09440.226 1.00 0.79 1SG 2148 ATOM 2148 C HIS 261 −10.787 3.784 38.525 1.000.79 1SG 2149 ATOM 2149 O HIS 261 −9.926 3.256 39.226 1.00 0.79 1SG 2150ATOM 2150 N SER 262 −11.334 4.979 38.814 1.00 0.86 1SG 2151 ATOM 2151 CASER 262 −11.006 5.765 39.964 1.00 0.86 1SG 2152 ATOM 2152 CB SER 262−11.701 7.141 39.868 1.00 0.86 1SG 2153 ATOM 2153 OG SER 262 −11.3568.004 40.941 1.00 0.86 1SG 2154 ATOM 2154 C SER 262 −11.530 5.018 41.1531.00 0.86 1SG 2155 ATOM 2155 O SER 262 −11.647 3.792 41.122 1.00 0.861SG 2156 ATOM 2156 N GLN 263 −11.823 5.736 42.252 1.00 0.82 1SG 2157ATOM 2157 CA GLN 263 −12.416 5.131 43.406 1.00 0.82 1SG 2158 ATOM 2158CB GLN 263 −13.602 4.227 42.986 1.00 0.82 1SG 2159 ATOM 2159 CG GLN 263−14.814 4.208 43.925 1.00 0.82 1SG 2160 ATOM 2160 CD GLN 263 −15.8753.354 43.250 1.00 0.82 1SG 2161 ATOM 2161 OE1 GLN 263 −16.643 3.84942.424 1.00 0.82 1SG 2162 ATOM 2162 NE2 GLN 263 −15.907 2.038 43.5911.00 0.82 1SG 2163 ATOM 2163 C GLN 263 −11.281 4.427 44.116 1.00 0.821SG 2164 ATOM 2164 O GLN 263 −10.167 4.935 44.049 1.00 0.82 1SG 2165ATOM 2165 N PRO 264 −11.434 3.317 44.797 1.00 0.74 1SG 2166 ATOM 2166 CAPRO 264 −10.252 2.823 45.451 1.00 0.74 1SG 2167 ATOM 2167 CD PRO 264−12.606 3.084 45.622 1.00 0.74 1SG 2168 ATOM 2168 CB PRO 264 −10.7052.137 46.744 1.00 0.74 1SG 2169 ATOM 2169 CG PRO 264 −12.215 1.93946.567 1.00 0.74 1SG 2170 ATOM 2170 C PRO 264 −9.414 1.925 44.610 1.000.74 1SG 2171 ATOM 2171 O PRO 264 −9.932 1.293 43.692 1.00 0.74 1SG 2172ATOM 2172 N THR 265 −8.104 1.892 44.913 1.00 0.86 1SG 2173 ATOM 2173 CATHR 265 −7.141 0.978 44.377 1.00 0.86 1SG 2174 ATOM 2174 CB THR 265−7.626 −0.445 44.384 1.00 0.86 1SG 2175 ATOM 2175 OG1 THR 265 −8.031−0.797 45.699 1.00 0.86 1SG 2176 ATOM 2176 CG2 THR 265 −6.470 −1.37443.967 1.00 0.86 1SG 2177 ATOM 2177 C THR 265 −6.666 1.355 43.010 1.000.86 1SG 2178 ATOM 2178 O THR 265 −6.779 0.566 42.072 1.00 0.86 1SG 2179ATOM 2179 N PHE 266 −6.112 2.575 42.846 1.00 1.05 1SG 2180 ATOM 2180 CAPHE 266 −5.504 2.835 41.574 1.00 1.05 1SG 2181 ATOM 2181 CB PHE 266−4.717 4.155 41.513 1.00 1.05 1SG 2182 ATOM 2182 CG PHE 266 −5.552 5.35141.239 1.00 1.05 1SG 2183 ATOM 2183 CD1 PHE 266 −5.844 5.690 39.937 1.001.05 1SG 2184 ATOM 2184 CD2 PHE 266 −6.006 6.146 42.265 1.00 1.05 1SG2185 ATOM 2185 CE1 PHE 266 −6.596 6.804 39.660 1.00 1.05 1SG 2186 ATOM2186 CE2 PHE 266 −6.760 7.263 41.991 1.00 1.05 1SG 2187 ATOM 2187 CZ PHE266 −7.057 7.590 40.689 1.00 1.05 1SG 2188 ATOM 2188 C PHE 266 −4.3911.852 41.453 1.00 1.05 1SG 2189 ATOM 2189 O PHE 266 −4.376 0.971 40.5941.00 1.05 1SG 2190 ATOM 2190 N PHE 267 −3.434 2.005 42.390 1.00 0.98 1SG2191 ATOM 2191 CA PHE 267 −2.226 1.253 42.533 1.00 0.98 1SG 2192 ATOM2192 CB PHE 267 −1.234 1.406 41.358 1.00 0.98 1SG 2193 ATOM 2193 CG PHE267 0.114 0.975 41.850 1.00 0.98 1SG 2194 ATOM 2194 CD1 PHE 267 0.373−0.351 42.120 1.00 0.98 1SG 2195 ATOM 2195 CD2 PHE 267 1.112 1.90542.086 1.00 0.98 1SG 2196 ATOM 2196 CE1 PHE 267 1.609 −0.743 42.583 1.000.98 1SG 2197 ATOM 2197 CE2 PHE 267 2.352 1.516 42.548 1.00 0.98 1SG2198 ATOM 2198 CZ PHE 267 2.601 0.186 42.799 1.00 0.98 1SG 2199 ATOM2199 C PHE 267 −1.589 1.770 43.775 1.00 0.98 1SG 2200 ATOM 2200 O PHE267 −0.928 2.811 43.798 1.00 0.98 1SG 2201 ATOM 2201 N PRO 268 −1.8191.037 44.819 1.00 0.85 1SG 2202 ATOM 2202 CA PRO 268 −1.316 1.460 46.0941.00 0.85 1SG 2203 ATOM 2203 CD PRO 268 −3.116 0.388 44.944 1.00 0.851SG 2204 ATOM 2204 CB PRO 268 −2.142 0.712 47.138 1.00 0.85 1SG 2205ATOM 2205 CG PRO 268 −3.487 0.484 46.430 1.00 0.85 1SG 2206 ATOM 2206 CPRO 268 0.149 1.238 46.221 1.00 0.85 1SG 2207 ATOM 2207 O PRO 268 0.7190.473 45.447 1.00 0.85 1SG 2208 ATOM 2208 N GLY 269 0.781 1.913 47.1911.00 0.64 1SG 2209 ATOM 2209 CA GLY 269 2.188 1.746 47.370 1.00 0.64 1SG2210 ATOM 2210 C GLY 269 2.863 2.869 46.666 1.00 0.64 1SG 2211 ATOM 2211O GLY 269 4.059 3.092 46.845 1.00 0.64 1SG 2212 ATOM 2212 N GLY 2702.087 3.615 45.858 1.00 0.64 1SG 2213 ATOM 2213 CA GLY 270 2.629 4.68845.084 1.00 0.64 1SG 2214 ATOM 2214 C GLY 270 3.053 5.807 45.978 1.000.64 1SG 2215 ATOM 2215 O GLY 270 4.166 6.319 45.857 1.00 0.64 1SG 2216ATOM 2216 N LEU 271 2.181 6.197 46.928 1.00 1.15 1SG 2217 ATOM 2217 CALEU 271 2.446 7.370 47.708 1.00 1.15 1SG 2218 ATOM 2218 CB LEU 271 1.1848.092 48.216 1.00 1.15 1SG 2219 ATOM 2219 CG LEU 271 0.331 8.690 47.0781.00 1.15 1SG 2220 ATOM 2220 CD2 LEU 271 1.214 9.452 46.078 1.00 1.151SG 2221 ATOM 2221 CD1 LEU 271 −0.839 9.532 47.617 1.00 1.15 1SG 2222ATOM 2222 C LEU 271 3.323 7.093 48.871 1.00 1.15 1SG 2223 ATOM 2223 OLEU 271 4.272 6.306 48.793 1.00 1.15 1SG 2224 ATOM 2224 N ARG 272 3.0177.793 49.983 1.00 1.54 1SG 2225 ATOM 2225 CA ARG 272 3.858 7.711 51.1281.00 1.54 1SG 2226 ATOM 2226 CB ARG 272 3.418 8.550 52.336 1.00 1.54 1SG2227 ATOM 2227 CG ARG 272 4.229 8.201 53.586 1.00 1.54 1SG 2228 ATOM2228 CD ARG 272 4.356 9.336 54.605 1.00 1.54 1SG 2229 ATOM 2229 NE ARG272 5.585 10.103 54.262 1.00 1.54 1SG 2230 ATOM 2230 CZ ARG 272 5.55511.043 53.278 1.00 1.54 1SG 2231 ATOM 2231 NH1 ARG 272 4.401 11.26952.584 1.00 1.54 1SG 2232 ATOM 2232 NH2 ARG 272 6.697 11.728 52.976 1.001.54 1SG 2233 ATOM 2233 C ARG 272 4.046 6.301 51.543 1.00 1.54 1SG 2234ATOM 2234 O ARG 272 3.169 5.646 52.109 1.00 1.54 1SG 2235 ATOM 2235 NPHE 273 5.246 5.805 51.204 1.00 1.50 1SG 2236 ATOM 2236 CA PHE 273 5.6974.516 51.599 1.00 1.50 1SG 2237 ATOM 2237 CB PHE 273 5.821 4.365 53.1241.00 1.50 1SG 2238 ATOM 2238 CG PHE 273 6.977 5.236 53.494 1.00 1.50 1SG2239 ATOM 2239 CD1 PHE 273 6.814 6.599 53.577 1.00 1.50 1SG 2240 ATOM2240 CD2 PHE 273 8.219 4.703 53.757 1.00 1.50 1SG 2241 ATOM 2241 CE1 PHE273 7.863 7.424 53.909 1.00 1.50 1SG 2242 ATOM 2242 CE2 PHE 273 9.2735.524 54.088 1.00 1.50 1SG 2243 ATOM 2243 CZ PHE 273 9.097 6.884 54.1671.00 1.50 1SG 2244 ATOM 2244 C PHE 273 4.850 3.443 51.020 1.00 1.50 1SG2245 ATOM 2245 O PHE 273 3.874 3.683 50.312 1.00 1.50 1SG 2246 ATOM 2246N SER 274 5.259 2.215 51.368 1.00 1.41 1SG 2247 ATOM 2247 CA SER 2744.779 0.955 50.911 1.00 1.41 1SG 2248 ATOM 2248 CB SER 274 3.783 1.00949.739 1.00 1.41 1SG 2249 ATOM 2249 OG SER 274 2.521 1.454 50.215 1.001.41 1SG 2250 ATOM 2250 C SER 274 6.049 0.340 50.476 1.00 1.41 1SG 2251ATOM 2251 O SER 274 6.710 0.860 49.576 1.00 1.41 1SG 2252 ATOM 2252 NVAL 275 6.427 −0.757 51.148 1.00 1.25 1SG 2253 ATOM 2253 CA VAL 2757.723 −1.346 51.016 1.00 1.25 1SG 2254 ATOM 2254 CB VAL 275 7.819 −2.69551.645 1.00 1.25 1SG 2255 ATOM 2255 CG1 VAL 275 7.616 −2.525 53.162 1.001.25 1SG 2256 ATOM 2256 CG2 VAL 275 6.779 −3.605 50.967 1.00 1.25 1SG2257 ATOM 2257 C VAL 275 8.139 −1.447 49.597 1.00 1.25 1SG 2258 ATOM2258 O VAL 275 7.382 −1.831 48.711 1.00 1.25 1SG 2259 ATOM 2259 N CYS276 9.378 −0.986 49.380 1.00 0.99 1SG 2260 ATOM 2260 CA CYS 276 10.098−1.018 48.149 1.00 0.99 1SG 2261 ATOM 2261 CB CYS 276 9.708 0.094 47.1611.00 0.99 1SG 2262 ATOM 2262 SG CYS 276 10.280 1.733 47.705 1.00 0.991SG 2263 ATOM 2263 C CYS 276 11.469 −0.697 48.628 1.00 0.99 1SG 2264ATOM 2264 O CYS 276 11.695 −0.651 49.836 1.00 0.99 1SG 2265 ATOM 2265 NLEU 277 12.444 −0.477 47.730 1.00 0.98 1SG 2266 ATOM 2266 CA LEU 27713.693 −0.071 48.292 1.00 0.98 1SG 2267 ATOM 2267 CB LEU 277 14.902−0.326 47.373 1.00 0.98 1SG 2268 ATOM 2268 CG LEU 277 15.155 −1.83547.173 1.00 0.98 1SG 2269 ATOM 2269 CD2 LEU 277 16.505 −2.098 46.4871.00 0.98 1SG 2270 ATOM 2270 CD1 LEU 277 13.972 −2.510 46.457 1.00 0.981SG 2271 ATOM 2271 C LEU 277 13.533 1.383 48.575 1.00 0.98 1SG 2272 ATOM2272 O LEU 277 13.916 2.245 47.783 1.00 0.98 1SG 2273 ATOM 2273 N PHE278 12.938 1.671 49.749 1.00 1.06 1SG 2274 ATOM 2274 CA PHE 278 12.5942.997 50.166 1.00 1.06 1SG 2275 ATOM 2275 CB PHE 278 11.957 3.039 51.5661.00 1.06 1SG 2276 ATOM 2276 CG PHE 278 12.901 2.427 52.541 1.00 1.061SG 2277 ATOM 2277 CD1 PHE 278 13.013 1.056 52.608 1.00 1.06 1SG 2278ATOM 2278 CD2 PHE 278 13.652 3.212 53.389 1.00 1.06 1SG 2279 ATOM 2279CE1 PHE 278 13.875 0.465 53.505 1.00 1.06 1SG 2280 ATOM 2280 CE2 PHE 27814.514 2.630 54.290 1.00 1.06 1SG 2281 ATOM 2281 CZ PHE 278 14.622 1.26154.343 1.00 1.06 1SG 2282 ATOM 2282 C PHE 278 13.783 3.896 50.147 1.001.06 1SG 2283 ATOM 2283 O PHE 278 13.745 4.963 49.535 1.00 1.06 1SG 2284ATOM 2284 N ARG 279 14.885 3.495 50.799 1.00 1.02 1SG 2285 ATOM 2285 CAARG 279 16.004 4.392 50.870 1.00 1.02 1SG 2286 ATOM 2286 CB ARG 27917.143 3.893 51.773 1.00 1.02 1SG 2287 ATOM 2287 CG ARG 279 18.513 4.45351.379 1.00 1.02 1SG 2288 ATOM 2288 CD ARG 279 18.617 5.980 51.396 1.001.02 1SG 2289 ATOM 2289 NE ARG 279 18.946 6.413 52.781 1.00 1.02 1SG2290 ATOM 2290 CZ ARG 279 17.947 6.821 53.618 1.00 1.02 1SG 2291 ATOM2291 NH1 ARG 279 16.651 6.788 53.194 1.00 1.02 1SG 2292 ATOM 2292 NH2ARG 279 18.257 7.258 54.871 1.00 1.02 1SG 2293 ATOM 2293 C ARG 27916.594 4.644 49.520 1.00 1.02 1SG 2294 ATOM 2294 O ARG 279 17.304 3.80348.972 1.00 1.02 1SG 295 ATOM 2295 N ARG 280 16.305 5.830 48.943 1.000.98 1SG 2296 ATOM 2296 CA ARG 280 16.933 6.174 47.700 1.00 0.98 1SG2297 ATOM 2297 CB ARG 280 16.263 5.509 46.486 1.00 0.98 1SG 2298 ATOM2298 CG ARG 280 14.789 5.856 46.279 1.00 0.98 1SG 2299 ATOM 2299 CD ARG280 14.546 7.078 45.393 1.00 0.98 1SG 2300 ATOM 2300 NE ARG 280 14.2326.560 44.030 1.00 0.98 1SG 2301 ATOM 2301 CZ ARG 280 13.774 7.411 43.0641.00 0.98 1SG 2302 ATOM 2302 NH1 ARG 280 13.709 8.750 43.319 1.00 0.981SG 2303 ATOM 2303 NH2 ARG 280 13.371 6.925 41.854 1.00 0.98 1SG 2304ATOM 2304 C ARG 280 16.928 7.663 47.567 1.00 0.98 1SG 2305 ATOM 2305 OARG 280 15.878 8.303 47.606 1.00 0.98 1SG 2306 ATOM 2306 N ILE 28118.132 8.247 47.404 1.00 0.90 1SG 2307 ATOM 2307 CA ILE 281 18.277 9.67347.345 1.00 0.90 1SG 2308 ATOM 2308 CB ILE 281 19.597 10.130 47.910 1.000.90 1sg 2309 ATOM 2309 CG2 ILE 281 19.718 11.657 47.774 1.00 0.90 1SG2310 ATOM 2310 CG1 ILE 281 19.724 9.662 49.367 1.00 0.90 1sg 2311 ATOM2311 CG1 ILE 281 18.652 10.248 50.284 1.00 0.90 1sG 2312 ATOM 2312 C ILE281 18.196 10.097 45.914 1.00 0.90 1SG 2313 ATOM 2313 O ILE 281 18.4449.308 45.003 1.00 0.90 1SG 2314 ATOM 2314 N VAL 282 17.830 11.378 45.7021.00 0.72 1SG 2315 ATOM 2315 CA VAL 282 17.690 11.973 44.405 1.00 0.721SG 2316 ATOM 2316 CB VAL 282 17.345 13.435 44.480 1.00 0.72 1sg 2317ATOM 2317 CG1 VAL 282 18.551 14.186 45.073 1.00 0.72 1SG 2318 ATOM 2318CG2 VAL 282 16.913 13.941 43.093 1.00 0.72 1sg 2319 ATOM 2319 C VAL 28218.993 11.851 43.689 1.00 0.72 1SG 2320 ATOM 2320 O VAL 282 20.00011.441 44.265 1.00 0.72 1SG 2321 ATOM 2321 N ALA 283 18.983 12.16742.381 1.00 0.60 1SG 2322 ATOM 2322 CA ALA 283 20.162 12.105 41.578 1.000.60 1SG 2323 ATOM 2323 CB ALA 283 19.877 12.356 40.086 1.00 0.60 1SG2324 ATOM 2324 C ALA 283 21.111 13.156 42.039 1.00 0.60 1SG 2325 ATOM2325 O ALA 283 22.304 12.898 42.183 1.00 0.60 1SG 2326 ATOM 2326 N CYS284 20.594 14.369 42.316 1.00 0.72 1SG 2327 ATOM 2327 CA CYS 284 21.46815.450 42.658 1.00 0.72 1SG 2328 ATOM 2328 CB CYS 284 20.762 16.81442.760 1.00 0.72 1SG 2329 ATOM 2329 SG CYS 284 21.911 18.154 43.196 1.000.72 1SG 2330 ATOM 2330 C CYS 284 22.107 15.163 43.973 1.00 0.72 1SG2331 ATOM 2331 O CYS 284 21.424 14.890 44.959 1.00 0.72 1SG 2332 ATOM2332 N HIS 285 23.455 15.207 43.970 1.00 0.86 1SG 2333 ATOM 2333 CA HIS285 24.333 15.004 45.086 1.00 0.86 1SG 2334 ATOM 2334 ND1 HIS 285 24.55715.655 48.336 1.00 0.86 1SG 2335 ATOM 2335 CG HIS 285 24.570 14.51847.559 1.00 0.86 1SG 2336 ATOM 2336 CB HIS 285 23.716 14.344 46.333 1.000.86 1SG 2337 ATOM 2337 NE2 HIS 285 26.027 14.272 49.268 1.00 0.86 1SG2338 ATOM 2338 CD2 HIS 285 25.474 13.683 48.144 1.00 0.86 1SG 2339 ATOM2339 CE1 HIS 285 25.445 15.455 49.342 1.00 0.86 1SG 2340 ATOM 2340 C HIS285 25.388 14.086 44.575 1.00 0.86 1SG 2341 ATOM 2341 O HIS 285 25.91414.278 43.480 1.00 0.86 1SG 2342 ATOM 2342 N PHE 286 25.724 13.05645.368 1.00 0.81 1SG 2343 ATOM 2343 CA PHE 286 26.691 12.103 44.929 1.000.81 1SG 2344 ATOM 2344 CB PHE 286 27.105 11.129 46.046 1.00 0.81 1SG2345 ATOM 2345 CG PHE 286 28.267 10.320 45.583 1.00 0.81 1SG 2346 ATOM2346 CD1 PHE 286 29.533 10.861 45.578 1.00 0.81 1SG 2347 ATOM 2347 CD2PHE 286 28.099 9.016 45.176 1.00 0.81 1SG 2348 ATOM 2348 CE1 PHE 28630.612 10.120 45.159 1.00 0.81 1SG 2349 ATOM 2349 CE2 PHE 286 29.1758.271 44.756 1.00 0.81 1SG 2350 ATOM 2350 CZ PHE 286 30.434 8.822 44.7441.00 0.81 1SG 2351 ATOM 2351 C PHE 286 25.999 11.343 43.849 1.00 0.811SG 2352 ATOM 2352 O PHE 286 24.816 11.561 43.595 1.00 0.81 1SG 2353ATOM 2353 N ILE 287 26.714 10.435 43.165 1.00 0.75 1SG 2354 ATOM 2354 CAILE 287 26.064 9.724 42.107 1.00 0.75 1SG 2355 ATOM 2355 CB ILE 28727.011 8.907 41.267 1.00 0.75 1SG 2356 ATOM 2356 CG2 ILE 287 27.7147.876 42.165 1.00 0.75 1SG 2357 ATOM 2357 CG1 ILE 287 26.282 8.31240.051 1.00 0.75 1SG 2358 ATOM 2358 CD1 ILE 287 27.227 7.753 38.987 1.000.75 1SG 2359 ATOM 2359 C ILE 287 25.020 8.842 42.715 1.00 0.75 1SG 2360ATOM 2360 O ILE 287 25.319 7.941 43.497 1.00 0.75 1SG 2361 ATOM 2361 NLYS 288 23.743 9.120 42.380 1.00 0.80 1SG 2362 ATOM 2362 CA LYS 28822.637 8.372 42.899 1.00 0.80 1SG 2363 ATOM 2363 CB LYS 288 21.800 9.21943.871 1.00 0.80 1SG 2364 ATOM 2364 CG LYS 288 22.548 9.490 45.179 1.000.80 1SG 2365 ATOM 2365 CD LYS 288 21.922 10.587 46.042 1.00 0.80 1SG2366 ATOM 2366 CE LYS 288 22.660 10.838 47.361 1.00 0.80 1SG 2367 ATOM2367 NZ LYS 288 22.447 9.711 48.298 1.00 0.80 1SG 2368 ATOM 2368 C LYS288 21.810 7.963 41.719 1.00 0.80 1SG 2369 ATOM 2369 O LYS 288 22.3357.892 40.610 1.00 0.80 1SG 2370 ATOM 2370 N PRO 289 20.547 7.663 41.8831.00 0.96 1SG 2371 ATOM 2371 CA PRO 289 19.787 7.321 40.711 1.00 0.961SG 2372 ATOM 2372 CD PRO 289 20.113 6.868 43.021 1.00 0.96 1SG 2373ATOM 2373 CB PRO 289 18.591 6.494 41.186 1.00 0.96 1SG 2374 ATOM 2374 CGPRO 289 18.638 6.572 42.721 1.00 0.96 1SG 2375 ATOM 2375 C PRO 28919.409 8.560 39.977 1.00 0.96 1SG 2376 ATOM 2376 O PRO 289 19.594 9.64540.521 1.00 0.96 1SG 2377 ATOM 2377 N ARG 290 18.885 8.423 38.746 1.000.95 1SG 2378 ATOM 2378 CA ARG 290 18.505 9.556 37.954 1.00 0.95 1SG2379 ATOM 2379 CB ARG 290 17.769 10.654 38.739 1.00 0.95 1SG 2380 ATOM2380 CG ARG 290 17.385 11.835 37.844 1.00 0.95 1SG 2381 ATOM 2381 CD ARG290 16.685 12.986 38.565 1.00 0.95 1SG 2382 ATOM 2382 NE ARG 290 16.46414.057 37.554 1.00 0.95 1SG 2383 ATOM 2383 CZ ARG 290 15.911 15.24837.928 1.00 0.95 1SG 2384 ATOM 2384 NH1 ARG 290 15.565 15.464 39.2301.00 0.95 1SG 2385 ATOM 2385 NH2 ARG 290 15.710 16.223 36.995 1.00 0.951SG 2386 ATOM 2386 C ARG 290 19.733 10.169 37.372 1.00 0.95 1SG 2387ATOM 2387 O ARG 290 19.669 10.840 36.344 1.00 0.95 1SG 2388 ATOM 2388 NTHR 291 20.901 9.933 37.994 1.00 0.84 1SG 2389 ATOM 2389 CA THR 29122.090 10.505 37.440 1.00 0.84 1SG 2390 ATOM 2390 CB THR 291 23.30310.370 38.313 1.00 0.84 1SG 2391 ATOM 2391 OG1 THR 291 23.610 9.00138.524 1.00 0.84 1SG 2392 ATOM 2392 CG2 THR 291 23.015 11.059 39.6551.00 0.84 1SG 2393 ATOM 2393 C THR 291 22.363 9.804 36.153 1.00 0.84 1SG2394 ATOM 2394 O THR 291 21.549 9.010 35.683 1.00 0.84 1SG 2395 ATOM2395 N LEU 292 23.525 10.099 35.537 1.00 1.02 1SG 2396 ATOM 2396 CA LEU292 23.853 9.475 34.292 1.00 1.02 1SG 2397 ATOM 2397 CB LEU 292 25.2539.842 33.778 1.00 1.02 1SG 2398 ATOM 2398 CG LEU 292 25.611 9.177 32.4381.00 1.02 1SG 2399 ATOM 2399 CD2 LEU 292 27.099 9.347 32.102 1.00 1.021SG 2400 ATOM 2400 CD1 LEU 292 24.684 9.664 31.311 1.00 1.02 1SG 2401ATOM 2401 C LEU 292 23.832 8.009 34.549 1.00 1.02 1SG 2402 ATOM 2402 OLEU 292 23.177 7.253 33.835 1.00 1.02 1SG 2403 ATOM 2403 N LEU 29324.540 7.579 35.602 1.00 1.13 1SG 2404 ATOM 2404 CA LEU 293 24.512 6.19435.941 1.00 1.13 1SG 2405 ATOM 2405 CB LEU 293 25.880 5.629 36.355 1.001.13 1SG 2406 ATOM 2406 CG LEU 293 25.838 4.137 36.732 1.00 1.13 1SG2407 ATOM 2407 CD2 LEU 293 27.166 3.689 37.364 1.00 1.13 1SG 2408 ATOM2408 CG1 LEU 293 25.434 3.277 35.517 1.00 1.13 1SG 2409 ATOM 2409 C LEU293 23.610 6.087 37.123 1.00 1.13 1SG 2410 ATOM 2410 O LEU 293 23.9806.466 38.232 1.00 1.13 1SG 2411 ATOM 2411 N ASP 294 22.382 5.576 36.9131.00 0.84 1SG 2412 ATOM 2412 CA ASP 294 21.466 5.472 38.005 1.00 0.841SG 2413 ATOM 2413 CB ASP 294 20.119 4.829 37.638 1.00 0.84 1SG 2414ATOM 2414 CG ASP 294 20.369 3.402 37.175 1.00 0.84 1SG 2415 ATOM 2415OD1 ASP 294 21.460 3.141 36.603 1.00 0.84 1SG 2416 ATOM 2416 OD2 ASP 29419.466 2.550 37.386 1.00 0.84 1SG 2417 ATOM 2417 C ASP 294 22.114 4.62439.040 1.00 0.84 1SG 2418 ATOM 2418 O ASP 294 22.796 3.650 38.725 1.000.84 1SG 2419 ATOM 2419 N TYR 295 21.946 5.002 40.317 1.00 0.51 1SG 2420ATOM 2420 CA TYR 295 22.554 4.231 41.354 1.00 0.51 1SG 2421 ATOM 2421 CBTYR 295 23.285 5.112 42.383 1.00 0.51 1SG 2422 ATOM 2422 CG TYR 29524.266 4.275 43.128 1.00 0.51 1SG 2423 ATOM 2423 CD1 TYR 295 25.5074.044 42.581 1.00 0.51 1SG 2424 ATOM 2424 CD2 TYR 295 23.964 3.73644.356 1.00 0.51 1SG 2425 ATOM 2425 CE1 TYR 295 26.439 3.284 43.244 1.000.51 1SG 2426 ATOM 2426 CE2 TYR 295 24.893 2.973 45.025 1.00 0.51 1SG2427 ATOM 2427 CZ TYR 295 26.131 2.747 44.470 1.00 0.51 1SG 2428 ATOM2428 OH TYR 295 27.085 1.966 45.155 1.00 0.51 1SG 2429 ATOM 2429 C TYR295 21.412 3.557 42.037 1.00 0.51 1SG 2430 ATOM 2430 O TYR 295 20.2744.006 41.916 1.00 0.51 1SG 2431 ATOM 2431 N TRP 296 21.680 2.452 42.7611.00 0.34 1SG 2432 ATOM 2432 CA TRP 296 20.615 1.762 43.431 1.00 0.341SG 2433 ATOM 2433 CB TRP 296 19.964 2.623 44.526 1.00 0.34 1SG 2434ATOM 2434 CG TRP 296 20.882 2.899 45.696 1.00 0.34 1SG 2435 ATOM 2435CD2 TRP 296 20.795 4.059 46.537 1.00 0.34 1SG 2436 ATOM 2436 CD1 TRP 29621.936 2.165 46.157 1.00 0.34 1SG 2437 ATOM 2437 NE1 TRP 296 22.5092.793 47.237 1.00 0.34 1SG 2438 ATOM 2438 CE2 TRP 296 21.818 3.96247.481 1.00 0.34 1SG 2439 ATOM 2439 CE3 TRP 296 19.937 5.122 46.522 1.000.34 1SG 2440 ATOM 2440 CZ2 TRP 296 21.999 4.929 48.427 1.00 0.34 1SG2441 ATOM 2441 CZ3 TRP 296 20.119 6.094 47.481 1.00 0.34 1SG 2442 ATOM2442 CH2 TRP 296 21.130 5.999 48.414 1.00 0.34 1SG 2443 ATOM 2443 C TRP296 19.588 1.404 42.404 1.00 0.34 1SG 2444 ATOM 2444 O TRP 296 18.4321.817 42.472 1.00 0.34 1SG 2445 ATOM 2445 N GLN 297 20.017 0.598 41.4201.00 0.25 1SG 2446 ATOM 2446 CA GLN 297 19.226 0.177 40.302 1.00 0.251SG 2447 ATOM 2447 CB GLN 297 20.029 −0.726 39.349 1.00 0.25 1SG 2448ATOM 2448 CG GLN 297 21.285 −0.053 38.792 1.00 0.25 1SG 2449 ATOM 2449CD GLN 297 22.062 −1.095 38.000 1.00 0.25 1SG 2450 ATOM 2450 OE1 GLN 29723.215 −0.881 37.629 1.00 0.25 1SG 2451 ATOM 2451 NE2 GLN 297 21.415−2.263 37.739 1.00 0.25 1SG 2452 ATOM 2452 C GLN 297 18.070 −0.63340.793 1.00 0.25 1SG 2453 ATOM 2453 O GLN 297 16.961 −0.589 40.222 1.000.25 1SG 2454 ATOM 2454 N ALA 298 18.2 −1.375 41.892 1.00 0.36 1SG 2455ATOM 2455 CA ALA 298 17.30 −2.324 42.343 1.00 0.36 1SG 2456 ATOM 2456 CBALA 298 17.715 −3.014 43.653 1.00 0.36 1SG 2457 ATOM 2457 C ALA 29815.971 −1.683 42.583 1.00 0.36 1SG 2458 ATOM 2458 O ALA 298 14.953−2.218 42.146 1.00 0.36 1SG 2459 ATOM 2459 N LEU 299 15.912 −0.51943.257 1.00 0.52 1SG 2460 ATOM 2460 CA LEU 299 14.597 −0.015 43.542 1.000.52 1SG 2461 ATOM 2461 CB LEU 299 14.524 0.960 44.745 1.00 0.52 1SG2462 ATOM 2462 CG LEU 299 15.556 2.110 44.795 1.00 0.52 1SG 2463 ATOM2463 CD2 LEU 299 15.295 3.194 43.742 1.00 0.52 1SG 2464 ATOM 2464 CD1LEU 299 16.996 1.578 44.813 1.00 0.52 1SG 2465 ATOM 2465 C LEU 29913.989 0.587 42.316 1.00 0.52 1SG 2466 ATOM 2466 O LEU 299 14.513 1.52641.721 1.00 0.52 1SG 2467 ATOM 2467 N GLU 300 12.851 0.010 41.882 1.000.37 1SG 2468 ATOM 2468 CA GLU 300 12.188 0.494 40.708 1.00 0.37 1SG2469 ATOM 2469 CB GLU 300 10.953 −0.338 40.321 1.00 0.37 1SG 2470 ATOM2470 CG GLU 300 11.269 −1.750 39.828 1.00 0.37 1SG 2471 ATOM 2471 CD GLU300 9.947 −2.425 39.488 1.00 0.37 1SG 2472 ATOM 2472 OE1 GLU 300 8.886−1.767 39.662 1.00 0.37 1SG 2473 ATOM 2473 OE2 GLU 300 9.979 −3.60639.049 1.00 0.37 1SG 2474 ATOM 2474 C GLU 300 11.692 1.874 40.980 1.000.37 1SG 2475 ATOM 2475 O GLU 300 11.994 2.813 40.244 1.00 0.37 1SG 2476ATOM 2476 N ASN 301 10.922 2.032 42.072 1.00 0.35 1SG 2477 ATOM 2477 CAASN 301 10.384 3.319 42.395 1.00 0.35 1SG 2478 ATOM 2478 CB ASN 3018.887 3.471 42.068 1.00 0.35 1SG 2479 ATOM 2479 CG ASN 301 8.700 3.48740.559 1.00 0.35 1SG 2480 ATOM 2480 OD1 ASN 301 9.161 2.595 39.849 1.000.35 1SG 2481 ATOM 2481 ND2 ASN 301 7.994 4.534 40.055 1.00 0.35 1SG2482 ATOM 2482 C ASN 301 10.490 3.471 43.872 1.00 0.35 1SG 2483 ATOM2483 O ASN 301 10.397 2.495 44.615 1.00 0.35 1SG 2484 ATOM 2484 N SER302 10.701 4.710 44.348 1.00 0.57 1SG 2485 ATOM 2485 CA SER 302 10.7704.854 45.767 1.00 0.57 1SG 2486 ATOM 2486 CB SER 302 12.111 4.395 46.3611.00 0.57 1SG 2487 ATOM 2487 OG SER 302 11.994 4.284 47.772 1.00 0.571SG 2488 ATOM 2488 C SER 302 10.568 6.299 46.086 1.00 0.57 1SG 2489 ATOM2489 O SER 302 9.892 7.019 45.350 1.00 0.57 1SG 2490 ATOM 2490 N ARG 30311.154 6.741 47.216 1.00 0.69 1SG 2491 ATOM 2491 CA ARG 303 11.073 8.08447.714 1.00 0.69 1SG 2492 ATOM 2492 CB ARG 303 12.134 8.349 48.805 1.000.69 1SG 2493 ATOM 2493 CG ARG 303 12.336 9.806 49.232 1.00 0.69 1SG2494 ATOM 2494 CD ARG 303 13.624 10.400 48.658 1.00 0.69 1SG 2495 ATOM2495 HE ARG 303 13.988 11.590 49.476 1.00 0.69 1SG 2496 ATOM 2496 CZ ARG303 13.614 12.843 49.090 1.00 0.69 1SG 2497 ATOM 2497 NH1 ARG 303 12.86113.017 47.965 1.00 0.69 1SG 2498 ATOM 2498 NH2 ARG 303 14.011 13.92249.828 1.00 0.69 1SG 2499 ATOM 2499 C ARG 303 11.286 9.033 46.581 1.000.69 1SG 2500 ATOM 2500 O ARG 303 12.252 8.911 45.830 1.00 0.69 1SG 2501ATOM 2501 N GLY 304 10.360 10.006 46.437 1.00 0.73 1SG 2502 ATOM 2502 CAGLY 304 10.423 10.979 45.387 1.00 0.73 1SG 2503 ATOM 2503 C GLY 3049.446 12.050 45.744 1.00 0.73 1SG 2504 ATOM 2504 O GLY 304 8.351 11.76846.228 1.00 0.73 1SG 2505 ATOM 2505 N GLU 305 9.025 13.318 45.504 1.000.80 1SG 2506 ATOM 2506 CA GLU 305 8.969 14.412 45.853 1.00 0.80 1SG 507ATOM 2507 CB GLU 305 9.647 15.405 46.814 1.00 0.80 1SG 2508 ATOM 2508 CGGLU 305 8.774 16.590 47.227 1.00 0.80 1SG 2509 ATOM 2509 CD GLU 3059.595 17.437 48.191 1.00 0.80 1SG 2510 ATOM 2510 OE1 GLU 305 10.78717.091 48.409 1.00 0.80 1SG 2511 ATOM 2511 OE2 GLU 305 9.044 18.43748.723 1.00 0.80 1SG 2512 ATOM 2512 C GLU 305 8.627 15.146 44.597 1.000.80 1sg 2513 ATOM 2513 O GLU 305 9.230 14.929 43.547 1.00 0.80 1SG 2514ATOM 2514 N ASP 306 7.608 16.024 44.677 1.00 0.80 1SG 2515 ATOM 2515 CAASP 306 7.215 16.812 43.547 1.00 0.80 1SG 2516 ATOM 2516 CB ASP 3065.967 17.676 43.812 1.00 0.80 1SG 2517 ATOM 2517 CG ASP 306 5.545 18.34942.508 1.00 0.80 1SG 2518 ATOM 2518 OD1 ASP 306 6.204 18.096 41.465 1.000.80 1SG 2519 ATOM 2519 OD2 ASP 306 4.555 19.129 42.541 1.00 0.80 1SG2520 ATOM 2520 C ASP 306 8.349 17.739 43.260 1.00 0.80 1SG 2521 ATOM2521 O ASP 306 8.660 18.030 42.106 1.00 0.80 1SG 2522 ATOM 2522 N CYS307 9.019 18.208 44.327 1.00 0.74 1SG 2523 ATOM 2523 CA CYS 307 10.09819.137 44.175 1.00 0.74 1SG 2524 ATOM 2524 CB CYS 307 10.800 19.46345.504 1.00 0.74 1SG 2525 ATOM 2525 SG CYS 307 9.709 20.349 46.655 1.000.74 1SG 2526 ATOM 2526 C CYS 307 11.109 18.540 43.250 1.00 0.74 1SG2527 ATOM 2527 O CYS 307 11.659 19.239 42.402 1.00 0.74 1SG 2528 ATOM2528 N PRO 308 11.379 17.272 43.364 1.00 0.83 1SG 2529 ATOM 2529 CA PRO308 12.337 16.707 42.462 1.00 0.83 1SG 2530 ATOM 2530 CD PRO 308 11.42616.617 44.659 1.00 0.83 1SG 2531 ATOM 2531 CB PRO 308 12.848 15.41943.114 1.00 0.83 1SG 2532 ATOM 2532 CG PRO 308 11.932 15.204 44.333 1.000.83 1SG 2533 ATOM 2533 C PRO 308 11.714 16.515 41.125 1.00 0.83 1SG2534 ATOM 2534 O PRO 308 10.496 16.368 41.038 1.00 0.83 1SG 2535 ATOM2535 N PRO 309 12.517 16.546 40.106 1.00 1.05 1SG 2536 ATOM 2536 CA PRO309 11.969 16.361 38.796 1.00 1.05 1SG 2537 ATOM 2537 CD PRO 309 13.61517.501 40.100 1.00 1.05 1SG 2538 ATOM 2538 CB PRO 309 12.977 16.96737.824 1.00 1.05 1SG 2539 ATOM 2539 CG PRO 309 13.692 18.039 38.662 1.001.05 1SG 2540 ATOM 2540 C PRO 309 11.713 14.913 38.562 1.00 1.05 1SG2541 ATOM 2541 O PRO 309 12.330 14.083 39.227 1.00 1.05 1SG 2542 ATOM2542 N VAL 310 10.800 14.592 37.627 1.00 1.14 1SG 2543 ATOM 2543 CA VAL310 10.499 13.224 37.339 1.00 1.14 1SG 2544 ATOM 2544 CB VAL 310 9.45413.067 36.274 1.00 1.14 1SG 2545 ATOM 2545 CG1 VAL 310 9.251 11.56835.996 1.00 1.14 1SG 2546 ATOM 2546 CG2 VAL 310 8.179 13.794 36.733 1.001.14 1SG 2547 ATOM 2547 C VAL 310 11.778 12.571 36.830 1.00 1.14 1SG2548 ATOM 2548 O VAL 310 12.225 11.577 37.462 1.00 1.14 1SG 2549 ATOM2549 OXT VAL 310 12.322 13.053 35.800 1.00 1.14 1SG 2550 END

[0588] TABLE 9 Consensus polar and hydrophobic interactions in UDPbinding sites of glycosyltransferases-UDP complexes: Protein Distancebetween protein atom and the corresponding ligand atom in A Di- UracilRibose phosphate O2 N3 O4 Ring O2(H) O3(H) Ring PO11 PO21 GnTI* His190ND1 Asp144 OD1 Lys186NZ Cys11-Cys145 Asp212OD1 Asp212OD1 Ile113Asp213OD1 Asp213OD1 2.7 2.8 5.0 Ile187 3.8 2.8 3.1 4.2 4.0 4.2 SpSA**Asp39OD1 Arg71NH1 Tyr11 Asp98OD2 Asp98OD2 Thr9 Asp99OD1 Asp99OD1 2.7 3.03.5 3.0 3.3 4.5 3.6 4.5 Core2 His131 ND1 Asp99 OD1 Cys5-Cys100 Asp160OD1Asp160OD1 Ile57 Glu159OE1 Glu159OE2 3.1 2.9 Val128, Ile133 2.9 3.1 4.1Glu252OE1 Glu253NH 3.3, 3.9, 4.0 3.7, 3.6 3.7, 2.5

[0589] TABLE 10 Atomic Atomic Contact on Atomic Contact on DistanceBetween Nature of Interaction Nucleotide Sugar Donor Enzyme AtomicContacts Interaction 1 Uracil O2 His-190 ND1 2.7 ± 0.5 H8 2 Uracil N3Asp-144 OD1 2.8 ± 0.5 HB 3 Uracil Ring (stacking) Cys-115-Cys-145 4.2 ±0.5 HP Ile-187 3.8 ± 0.5 HP 4 Uracil O4 Lys-186 NZ 4.5 ± 0.5 HB 5 Ribosering (stacking) Ile-113, Ala-114 4.2 ± 0.5 HP 6 Ribose O3′ (H) andAsp-212 OD1 2.8 ± 0.5 HB O2′ (H) 3.1 ± 0.5 HB 7 Phosphoryl(O5′-P)OGIu-211 OE1 4.2 ± 0.5 MM 8 GIcNAcNac Leu-331 3.2 ± 0.5 HP 9 Nac Leu-2693.3 ± 0.5 HP 10 O4 Trp-290 NE1 2.7 ± 0.5 HB 11 O3 Glu 211 2.7 ± 0.5 HB12 O4 Glu 211 2.7 ± 0.5 HB

[0590] TABLE 11 Atomic Atomic Contact on Nucleotide Interaction SugarDonor Atomic Contact on Enzyme 2 Uracil O2 (HB) Asn 406 ND2 Uracil O2(weak HB) His 368 NE2 3 Uracil N3 (HB) Gln 370 OE1 4 Uracil Ring(stacking) Val 331 5 Ribose O2 (HB) His 430 NE2 6 Uridine (HI) Asp 333 7Pro 407 8 Pyrophosphate Glu-428 via Mn²⁺ 9 GlcNAc O6 (HB) Ser 543 N 10O6 (HB) Lys 542 N 11 O4 (HB) Ser 544 N 12 HI contact Pro 541 13 Trp 403

[0591] TABLE 12 Distance Atomic Contacts on Between Core2L AtomicContact on Atomic Nucleotide Atomic Contact on and Nature of ModelInteraction Sugar Donor Core2L UDP-GlcNAc interaction (Table 3, 4, and5) 1 Uracil O2 His-131 ND1 3.1 ± 0.5 HB His-84 ND1 2 Uracil N3 Asp-99OD1 2.9 ± 0.5 HB Asp-52 OD1 3 Uracil Ring (stacking) Cys-59-Cys-100- 3.3± 0.5 HI Cys-12-Cys-53- 4 Val-128 3.9 ± 0.5 HI Val-81 5 Ile-133 4.0 ±0.5 HI Ile-86 6 Ribose ring (stacking) Ile-57 4.1 ± 0.5 HI Ile-10 7Ribose O3′(H) and Asp-160 OD1 2.9 ± 0.5 HB Asp-113 OD1 O2′(H) 3.1 ± 0.5HB 8 Ribose O3′ Glu-159 OE1 3.1 ± 0.5 HB Glu-112 OE1 9 Phosphoryl(O5′-P)O Glu-159-OE2 (Mn) 3.4 ± 0.5 MMI Glu-112-OE2 (Mn) 10 POa Glu-159OE2 (Mn) 3.6 ± 0.5 MMI Glu-112 OE2 (Mn) 11 PO Glu-159 OE2 (Mn) 2.9 ± 0.5MMI Glu-112 OE2 (Mn) 12 POa Glu-253 NH (loop) 2.9 ± 0.5 HB Glu-206 NH(loop) 13 POb Glu 252 OE1(loop) (Mn) 2.7 ± 0.5 MMI Glu 205 OE1(loop)(Mn) 14 GlcNAc Nac Leu-163 4.0 ± 0.5 HI Leu-116 15 Nac Val-128 2.5 ± 0.5HI Val-81 16 O4(H) Ser-207 OG 3.5 ± 0.5 HB Ser-160 OG 17 O3(H) Lys-157NZ 3.1 ± 0.5 HB Lys-110 NZ 18 Ring Met-135 SD 4.5 ± 0.5 HI Met-88 SD

[0592] TABLE 13 Atomic Contacts on Nucleotide Atomic Contacts AtomicInteraction Sugar Donor on Enzyme 1 Uridine Cys-35-Cys-70 2 Asp-100 3Leu-106 4 His-112 5 Asn-69 6 Thr-101 7 Leu-86 8 Asp-36 9 Glu-127 10Leu-33 11 Pyrophosphate Glu-128 12 Pro-258 13 Glu-253 14 Met-252 15Ser-190 Pyrophosphate Loop Coordinates 16 GlcNAc His-163 17 Leu-192

[0593] TABLE 14 CLUSTERING HISTOGRAM Lowest Mean Num Cluster DockedDocked in Histogram Rank Energy Run Energy Clus 5 10 15 20 25 30 35 1−12.68 5 −12.49 4 #### 2 −11.99 10 −11.84 4 #### 3 −10.51 2 −10.51 1 # 4−10.09 9 −10.09 1 # LOWEST ENERGY DOCKED CONFORMATION from EACH CLUSTERResidue number will be set to the conformation's cluster rank. MODEL  5USER Run = 5 USER Cluster Rank = 1 USER Number of conformations in thiscluster = 4 USER USER RMSD from reference structure = 2.596 A USER USEREstimated Free Energy of Binding = −9.82 kcal/mol [= (1) + (3)] USEREstimated Inhibition Constant, Ki = +6.34e−08 [Temperature = 298.15 K]USER USER Final Docked Energy = −12.68 kcal/mol [= (1) + (2)] USER USER(1) Final Intermolecular Energy = −12.00 kcal/mol USER (2) FinalInternal Energy of Ligand = −0.68 kcal/mol USER (3) Torsional FreeEnergy = +2.18 kcal/mol USER USER USER DPF = upp_n.dpf USER NEWDPF moveudp_n.pdbq USER NEWDPF about  −2.429000 18.545000 9.631000 USER NEWDPFtran0  −0.755828 18.422711 8.990951 USER NEWDPF quat0  −0.930372−0.207073 −0.302538 −49.521378 USER NEWDPF ndihe  7 USER NEWDPFdihe0  −68.02 −166.44 180.00 130.66 −11.25 20.96 −12.26 USER USER Rank xy z vdW Elec q RMS ATOM 1 C1_(—) UDP 1 −0.675 18.074 7.615 −0.62 +0.31+0.324 2.596 ATOM 2 C5 UDP 1 0.154 21.501 6.381 −0.59 +0.00 +0.000 2.596ATOM 3 C6 UDP 1 0.198 20.325 7.027 −0.51 +0.00 +0.000 2.596 ATOM 4C2_(—) UDP 1 0.682 17.374 7.524 −0.61 +0.09 +0.113 2.596 ATOM 5 C3_(—)UDP 1 0.636 16.510 8.806 −0.68 +0.08 +0.113 2.596 ATOM 6 C4 UDP 1 −0.90421.757 5.455 −0.67 +0.25 +0.396 2.596 ATOM 7 O4_(—) UDP 1 −0.756 18.4238.991 −0.08 −0.23 −0.227 2.596 ATOM 8 O2 UDP 1 −2.660 18.656 5.808 −0.52−0.68 −0.396 2.596 ATOM 9 O4 UDP 1 −1.084 22.780 4.795 −0.13 −0.26−0.396 2.596 ATOM 10 C4_(—) UDP 1 −0.166 17.360 9.790 −0.64 +0.10 +0.1132.596 ATOM 11 N1 UDP 1 −0.763 19.334 6.864 −0.37 −0.20 −0.211 2.596 ATOM12 C2 UDP 1 −1.796 19.518 5.987 −0.78 +0.39 +0.396 2.596 ATOM 13 N3 UDP1 −1.831 20.721 5.329 −0.46 −0.23 −0.440 2.596 ATOM 14 H3 UDP 1 −2.61520.873 4.678 −0.26 −0.12 +0.440 2.596 ATOM 15 O2_(—) UDP 1 0.735 16.5446.388 −0.22 −0.31 −0.537 2.596 ATOM 16 HO2_(—) UDP 1 0.506 15.576 6.658−0.09 +0.04 +0.424 2.596 ATOM 17 O3_(—) UDP 1 −0.096 15.325 8.485 −0.34−0.29 −0.537 2.596 ATOM 18 HO3_(—) UDP 1 0.533 14.642 8.040 −0.28 −0.11+0.424 2.596 ATOM 19 C5_(—) UDP 1 0.700 17.993 10.878 −0.43 +0.12 +0.1132.596 ATOM 20 O5_(—) UDP 1 1.861 18.516 10.261 +0.00 −0.42 −0.368 2.596ATOM 21 PA UDP 1 3.402 18.219 10.424 −0.53 +1.57 +1.019 2.596 ATOM 22O1A UDP 1 3.588 16.741 10.365 −0.64 −0.51 −0.255 2.596 ATOM 23 O2A UDP 14.157 19.066 9.449 −0.44 −0.51 −0.255 2.596 ATOM 24 O3A UDP 1 3.49618.715 11.936 +0.04 −0.69 −0.510 2.596 ATOM 25 PB UDP 1 3.787 20.14012.603 −0.50 +1.20 +1.019 2.596 ATOM 26 O2B UDP 1 5.247 20.270 12.363−0.30 −0.36 −0.255 2.596 ATOM 27 O3B UDP 1 3.234 20.304 13.972 +0.05−0.23 −0.255 2.596 ATOM 28 O1B UDP 1 2.944 21.191 11.710 −0.08 −0.32−0.255 2.596 TER ENDMDL MODEL  6 USER Run = 6 USER Cluster Rank = 1 USERNumber of conformations in this cluster = 4 USER USER RMSD fromreference structure = 2.637 A USER USER Estimated Free Energy of Binding= −9.66 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+8.31e−08 [Temperature = 298.15 K] USER USER Final Docked Energy =−12.67 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −11.84 kcal/mol USER (2) Final Internal Energy of Ligand = −0.84kcal/mol USER (3) Torsional Free Energy = +2.18 kcal/mol USER USER USERDPF = upp_n.dpf USER NEWDPF move udp_n.pdbq USER NEWDPF about  −2.42900018.545000 9.631000 USER NEWDPF tran  −0.451299 18.203106 9.086235 USERNEWDPF quat0  0.941373 0.334495 −0.043941 54.667631 USER NEWDPF ndihe  7USER NEWDPF dihe  −10.49 −173.33 −27.76 −55.41 −66.29 10.40 23.25 USERUSER Rank x y z vdW Elec q RMS ATOM 1 C1_(—) UDP 1 −0.784 17.952 7.726−0.63 +0.31 +0.324 2.637 ATOM 2 C5 UDP 1 0.457 21.216 6.400 −0.52 +0.00+0.000 2.637 ATOM 3 C6 UDP 1 0.396 20.011 6.988 −0.52 +0.00 +0.000 2.637ATOM 4 C2_(—) UDP 1 0.323 16.994 7.281 −0.69 +0.08 +0.113 2.637 ATOM 5C3_(—) UDP 1 0.399 16.063 8.513 −0.69 +0.07 +0.113 2.637 ATOM 6 C4 UDP 1−0.710 21.757 5.778 −0.67 +0.27 +0.396 2.637 ATOM 7 O4_(—) UDP 1 −0.45118.203 9.086 −0.07 −0.22 −0.227 2.637 ATOM 8 O2 UDP 1 −2.967 19.0706.492 −0.47 −0.78 −0.396 2.637 ATOM 9 O4 UDP 1 −0.813 22.842 5.208 −0.12−0.29 −0.396 2.637 ATOM 10 C4_(—) UDP 1 0.065 16.983 9.686 −0.64 +0.10+0.113 2.637 ATOM 11 N1 UDP 1 −0.771 19.256 7.050 −0.37 −0.20 −0.2112.637 ATOM 12 C2 UDP 1 −1.918 19.718 6.467 −0.80 +0.40 +0.396 2.637 ATOM13 N3 UDP 1 −1.844 20.948 5.866 −0.51 −0.27 −0.440 2.637 ATOM 14 H3 UDP1 −2.708 21.310 5.437 −0.25 +0.02 +0.440 2.637 ATOM 15 O2_(—) UDP 1−0.084 16.261 6.150 −0.26 −0.34 −0.537 2.637 ATOM 16 HO2 UDP 1 −1.07716.005 6.244 +0.03 +0.32 +0.424 2.637 ATOM 17 O3_(—) UDP 1 −0.632 15.0848.361 −0.30 −0.32 −0.537 2.637 ATOM 18 HO3_(—) UDP 1 −0.339 14.382 7.667−0.31 +0.02 +0.424 2.637 ATOM 19 C5_(—) UDP 1 1.286 17.337 10.535 −0.46+0.11 +0.113 2.637 ATOM 20 O5_(—) UDP 1 1.996 18.363 9.869 +0.00 −0.42−0.368 2.637 ATOM 21 PA UDP 1 3.511 18.549 9.470 −0.55 +1.63 +1.0192.637 ATOM 22 O1A UDP 1 4.280 17.420 10.067 −0.64 −0.57 −0.255 2.637ATOM 23 O2A UDP 1 3.592 18.756 7.990 −0.17 −0.36 −0.255 2.637 ATOM 24O3A UDP 1 3.737 19.871 10.331 −0.26 −0.88 −0.510 2.637 ATOM 25 PB UDP 14.114 20.126 11.865 −0.49 +1.47 +1.019 2.637 ATOM 26 O2B UDP 1 5.57619.861 11.843 −0.33 −0.39 −0.255 2.637 ATOM 27 O3B UDP 1 3.240 19.42512.839 +0.06 −0.29 −0.255 2.637 ATOM 28 O1B UDP 1 3.800 21.692 12.110−0.32 −0.35 −0.255 2.637 TER ENDMDL MODEL  3 USER Run = 3 USER ClusterRank = 1 USER Number of conformations in this cluster = 4 USER USER RMSDfrom reference structure = 2.692 A USER USER Estimated Free Energy ofBinding = −9.78 kcal/mol [= (1) + (3)] USER Estimated InhibitionConstant, Ki = +6.78e−08 [Temperature = 298.15 K] USER USER Final DockedEnergy = −12.49 kcal/mol [= (1) + (2)] USER USER (1) FinalIntermolecular Energy = −11.96 kcal/mol USER (2) Final Internal Energyof Ligand = −0.53 kcal/mol USER (3) Torsional Free Energy = +2.18kcal/mol USER USER USER DPF = upp_n.dpf USER NEWDPF move udp_n.pdbq USERNEWDPF about  −2.429000 18.545000 9.631000 USER NEWDPF tran  −0.44126218.326362 8.972435 USER NEWDPF quat0  0.924008 0.380234 −0.04038954.117552 USER NEWDPF ndihe  7 USER NEWDPF dihe  172.93 −120.63 −164.74−29.15 −23.91 −27.01 −0.87 USER USER Rank x y z vdW Elec q RMS ATOM 1C1_(—) UDP 1 −0.811 18.038 7.630 −0.63 +0.31 +0.324 2.692 ATOM 2 C5 UDP1 0.307 21.300 6.195 −0.56 +0.00 +0.000 2.692 ATOM 3 C6 UDP 1 0.29420.106 6.809 −0.54 +0.00 +0.000 2.692 ATOM 4 C2_(—) UDP 1 0.303 17.0967.169 −0.69 +0.08 +0.113 2.692 ATOM 5 C3_(—) UDP 1 0.441 16.194 8.417−0.68 +0.07 +0.113 2.692 ATOM 6 C4 UDP 1 −0.892 21.799 5.599 −0.68 +0.26+0.396 2.692 ATOM 7 O4_(—) UDP 1 −0.441 18.326 8.972 −0.06 −0.22 −0.2272.692 ATOM 8 O2 UDP 1 −3.060 19.077 6.445 −0.44 −0.81 −0.396 2.692 ATOM9 O4 UDP 1 −1.040 22.869 5.010 −0.13 −0.27 −0.396 2.692 ATOM 10 C4_(—)UDP 1 0.123 17.132 9.581 −0.63 +0.10 +0.113 2.692 ATOM 11 N1 UDP 1−0.852 19.327 6.926 −0.37 −0.20 −0.211 2.692 ATOM 12 C2 UDP 1 −2.02819.748 6.371 −0.81 +0.40 +0.396 2.692 ATOM 13 N3 UDP 1 −2.003 20.9665.742 −0.50 −0.24 −0.440 2.692 ATOM 14 H3 UDP 1 −2.889 21.298 5.334−0.27 −0.08 +0.440 2.692 ATOM 15 O2_(—) UDP 1 −0.123 16.329 6.068 −0.24−0.36 −0.537 2.692 ATOM 16 HO2_(—) UDP 1 0.669 16.181 5.424 +0.02 +0.27+0.424 2.692 ATOM 17 O3_(—) UDP 1 −0.570 15.188 8.321 −0.30 −0.31 −0.5372.692 ATOM 18 HO3_(—) UDP 1 −0.145 14.260 8.455 −0.36 +0.29 +0.424 2.692ATOM 19 C5_(—) UDP 1 1.362 17.534 10.381 −0.51 +0.12 +0.113 2.692 ATOM20 O5_(—) UDP 1 2.294 18.104 9.483 −0.02 −0.44 −0.368 2.692 ATOM 21 PAUDP 1 3.824 18.474 9.600 −0.55 +1.76 +1.019 2.692 ATOM 22 O1A UDP 14.480 17.433 10.442 −0.66 −0.61 −0.255 2.692 ATOM 23 O2A UDP 1 4.36218.714 8.225 −0.31 −0.47 −0.255 2.692 ATOM 24 O3A UDP 1 3.597 19.79810.457 −0.21 −0.83 −0.510 2.692 ATOM 25 PB UDP 1 3.931 20.191 11.972−0.51 +1.40 +1.019 2.692 ATOM 26 O2B UDP 1 3.166 19.151 12.707 +0.07−0.29 −0.255 2.692 ATOM 27 O3B UDP 1 3.740 21.629 12.292 −0.32 −0.33−0.255 2.692 ATOM 28 O1B UDP 1 5.525 19.965 12.113 −0.28 −0.37 −0.2552.692 TER ENDMDL MODEL  7 USER Run = 7 USER Cluster Rank = 1 USER Numberof conformations in this cluster = 4 USER USER RMSD from referencestructure = 2.524 A USER USER Estimated Free Energy of Binding = −9.52kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+1.04e−07 [Temperature = 298.15 K] USER USER Final Docked Energy =−12.10 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −11.70 kcal/mol USER (2) Final Internal Energy of Ligand = −0.40kcal/mol USER (3) Torsional Free Energy = +2.18 kcal/mol USER USER USERDPF = upp_n.dpf USER NEWDPF move udp_n.pdbq USER NEWDPF about  −2.42900018.545000 9.631000 USER NEWDPF tran  −0.795355 18.167744 8.740053 USERNEWDPF quat0  0.963898 0.193298 0.183131 52.736620 USER NEWDPF ndihe  7USER NEWDPF dihe  −109.32 −172.52 −147.46 −10.71 −1.98 −38.43 −10.62USER USER Rank x y z vdW Elec q RMS ATOM 1 C1_(—) UDP 1 −0.804 17.9167.340 −0.66 +0.31 +0.324 2.524 ATOM 2 C5 UDP 1 0.271 21.341 6.309 −0.56+0.00 +0.000 2.524 ATOM 3 C6 UDP 1 0.239 20.121 6.869 −0.54 +0.00 +0.0002.524 ATOM 4 C2_(—) UDP 1 0.481 17.111 7.135 −0.68 +0.08 +0.113 2.524ATOM 5 C3_(—) UDP 1 0.414 16.163 8.355 −0.66 +0.07 +0.113 2.524 ATOM 6C4 UDP 1 −0.799 21.753 5.456 −0.65 +0.25 +0.396 2.524 ATOM 7 O4_(—) UDP1 −0.795 18.168 8.740 −0.07 −0.22 −0.227 2.524 ATOM 8 O2 UDP 1 −2.80518.795 5.678 −0.35 −0.71 −0.396 2.524 ATOM 9 O4 UDP 1 −0.916 22.8334.878 −0.12 −0.27 −0.396 2.524 ATOM 10 C4_(—) UDP 1 −0.268 17.003 9.433−0.68 +0.10 +0.113 2.524 ATOM 11 N1 UDP 1 −0.813 19.230 6.684 −0.38−0.20 −0.211 2.524 ATOM 12 C2 UDP 1 −1.862 19.565 5.874 −0.78 +0.38+0.396 2.524 ATOM 13 N3 UDP 1 −1.818 20.811 5.303 −0.46 −0.22 −0.4402.524 ATOM 14 H3 UDP 1 −2.612 21.078 4.703 −0.26 −0.17 +0.440 2.524 ATOM15 O2_(—) UDP 1 0.412 16.365 5.943 −0.25 −0.33 −0.537 2.524 ATOM 16HO2_(—) UDP 1 0.793 15.422 6.105 −0.07 +0.01 +0.424 2.524 ATOM 17 O3_(—)UDP 1 −0.433 15.070 7.989 −0.21 −0.23 −0.537 2.524 ATOM 18 HO3_(—) UDP 10.086 14.421 7.382 −0.37 −0.13 +0.424 2.524 ATOM 19 C5_(—) UDP 1 0.69617.479 10.519 −0.43 +0.11 +0.113 2.524 ATOM 20 O5_(—) UDP 1 1.856 17.9809.883 −0.01 −0.41 −0.368 2.524 ATOM 21 PA UDP 1 3.212 18.583 10.420−0.53 +1.47 +1.019 2.524 ATOM 22 O1A UDP 1 3.849 17.558 11.294 −0.34−0.49 −0.255 2.524 ATOM 23 O2A UDP 1 3.994 19.107 9.257 −0.41 −0.50−0.255 2.524 ATOM 24 O3A UDP 1 2.534 19.712 11.318 +0.00 −0.62 −0.5102.524 ATOM 25 PB UDP 1 2.979 20.452 12.665 −0.51 +1.13 +1.019 2.524 ATOM26 O2B UDP 1 3.534 19.314 13.441 +0.09 −0.27 −0.255 2.524 ATOM 27 O3BUDP 1 1.937 21.328 13.260 −0.03 −0.26 −0.255 2.524 ATOM 28 O1B UDP 14.140 21.478 12.205 −0.29 −0.38 −0.255 2.524 TER ENDMDL MODEL 10 USERRun = 10 USER Cluster Rank = 2 USER Number of conformations in thiscluster = 4 USER USER RMSD from reference structure = 2.584 A USER USEREstimated Free Energy of Binding = −8.95 kcal/mol [= (1) + (3)] USEREstimated Inhibition Constant, Ki = +2.77e−07 [Temperature = 298.15 K]USER USER Final Docked Energy = −11.99 kcal/mol [= (1) + (2)] USER USER(1) Final Intermolecular Energy = −11.12 kcal/mol USER (2) FinalInternal Energy of Ligand = −0.87 kcal/mol USER (3) Torsional FreeEnergy = +2.18 kcal/mol USER USER USER DPF = upp_n.dpf USER NEWDPF moveudp_n.pdbq USER NEWDPF about  −2.429000 18.545000 9.631000 USER NEWDPFtran  −0.180274 18.566620 9.252676 USER NEWDPF quat0  −0.838918−0.544110 −0.012656 −50.768828 USER NEWDPF ndihe  7 USER NEWDPFdihe  −87.11 −161.05 −27.98 155.46 −165.28 −35.08 −179.90 USER USER Rankx y z vdW Elec q RMS ATOM 1 C1_(—) UDP 2 −0.618 18.089 7.986 −0.61 +0.31+0.324 2.584 ATOM 2 C5 UDP 2 −0.011 21.271 6.126 −0.60 +0.00 +0.0002.584 ATOM 3 C6 UDP 2 0.166 20.160 6.860 −0.55 +0.00 +0.000 2.584 ATOM 4C2_(—) UDP 2 0.561 17.230 7.525 −0.64 +0.09 +0.113 2.584 ATOM 5 C3_(—)UDP 2 0.902 16.495 8.843 −0.66 +0.08 +0.113 2.584 ATOM 6 C4 UDP 2 −1.30421.566 5.594 −0.72 +0.24 +0.396 2.584 ATOM 7 O4_(—) UDP 2 −0.180 18.5679.253 −0.05 −0.22 −0.227 2.584 ATOM 8 O2 UDP 2 −3.060 18.735 6.910 −0.39−0.88 −0.396 2.584 ATOM 9 O4 UDP 2 −1.624 22.539 4.914 −0.16 −0.20−0.396 2.584 ATOM 10 C4_(—) UDP 2 0.568 17.518 9.927 −0.57 +0.11 +0.1132.584 ATOM 11 N1 UDP 2 −0.866 19.278 7.160 −0.37 −0.20 −0.211 2.584 ATOM12 C2 UDP 2 −2.124 19.503 6.674 −0.82 +0.46 +0.396 2.584 ATOM 13 N3 UDP2 −2.294 20.638 5.923 −0.53 −0.28 −0.440 2.584 ATOM 14 H3 UDP 2 −3.24220.823 5.565 −0.28 +0.02 +0.440 2.584 ATOM 15 O2_(—) UDP 2 0.144 16.3006.553 −0.27 −0.31 −0.537 2.584 ATOM 16 HO2_(—) UDP 2 0.256 15.344 6.920−0.12 +0.01 +0.424 2.584 ATOM 17 O3_(—) UDP 2 0.013 15.380 8.943 −0.32−0.35 −0.537 2.584 ATOM 18 HO3_(—) UDP 2 0.432 14.564 8.475 −0.32 +0.12+0.424 2.584 ATOM 19 C5_(—) UDP 2 1.809 18.140 10.566 −0.49 +0.13 +0.1132.584 ATOM 20 O5_(—) UDP 2 1.743 17.911 11.960 +0.01 −0.44 −0.368 2.584ATOM 21 PA UDP 2 2.639 18.367 13.177 −0.33 +1.14 +1.019 2.584 ATOM 22O1A UDP 2 3.444 17.191 13.613 +0.02 −0.28 −0.255 2.584 ATOM 23 O2A UDP 23.363 19.618 12.793 +0.04 −0.29 −0.255 2.584 ATOM 24 O3A UDP 2 1.42518.594 14.185 −0.16 −0.60 −0.510 2.584 ATOM 25 PB UDP 2 0.187 19.60814.196 −0.59 +1.21 +1.019 2.584 ATOM 26 O2B UDP 2 −0.715 18.961 13.209−0.43 −0.45 −0.255 2.584 ATOM 27 O3B UDP 2 0.561 21.038 14.045 −0.07−0.25 −0.255 2.584 ATOM 28 O1B UDP 2 −0.408 19.513 15.695 −0.16 −0.17−0.255 2.584 TER ENDMDL MODEL  4 USER Run = 4 USER Cluster Rank = 2 USERNumber of conformations in this cluster = 4 USER USER RMSD fromreference structure = 2.673 A USER USER Estimated Free Energy of Binding= −9.07 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+2.24e−07 [Temperature = 298.15 K] USER USER Final Docked Energy =−11.96 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −11.25 kcal/mol USER (2) Final Internal Energy of Ligand = −0.71kcal/mol USER (3) Torsional Free Energy = +2.18 kcal/mol USER USER USERDPF = upp_n.dpf USER NEWDPF move udp_n.pdbq USER NEWDPF about  −2.42900018.545000 9.631000 USER NEWDPF tran  −0.136219 18.367965 9.164478 USERNEWDPF quat0  0.856724 0.515677 −0.010049 54.901151 USER NEWDPF ndihe  7USER NEWDPF dihe  180.00 170.97 −156.14 102.29 104.63 −38.50 −180.00USER USER Rank x y z vdW Elec q RMS ATOM 1 C1_(—) UDP 2 −0.617 17.9957.879 −0.62 +0.31 +0.324 2.673 ATOM 2 C5 UDP 2 0.051 21.281 6.232 −0.59+0.00 +0.000 2.673 ATOM 3 C6 UDP 2 0.208 20.116 6.881 −0.54 +0.00 +0.0002.673 ATOM 4 C2_(—) UDP 2 0.523 17.135 7.330 −0.66 +0.08 +0.113 2.673ATOM 5 C3_(—) UDP 2 0.870 16.299 8.584 −0.65 +0.07 +0.113 2.673 ATOM 6C4 UDP 2 −1.243 21.651 5.754 −0.73 +0.25 +0.396 2.673 ATOM 7 O4_(—) UDP2 −0.136 18.368 9.164 −0.04 −0.22 −0.227 2.673 ATOM 8 O2 UDP 2 −3.06018.790 6.910 −0.41 −0.86 −0.396 2.673 ATOM 9 O4 UDP 2 −1.547 22.6805.151 −0.15 −0.23 −0.396 2.673 ATOM 10 C4_(—) UDP 2 0.593 17.252 9.746−0.59 +0.10 +0.113 2.673 ATOM 11 N1 UDP 2 −0.845 19.247 7.144 −0.37−0.20 −0.211 2.673 ATOM 12 C2 UDP 2 −2.105 19.544 6.706 −0.82 +0.45+0.396 2.673 ATOM 13 N3 UDP 2 −2.255 20.733 6.040 −0.55 −0.29 −0.4402.673 ATOM 14 H3 UDP 2 −3.205 20.972 5.720 −0.28 +0.07 +0.440 2.673 ATOM15 O2_(—) UDP 2 0.056 16.290 6.305 −0.27 −0.33 −0.537 2.673 ATOM 16HO2_(—) UDP 2 0.823 16.090 5.647 +0.01 +0.23 +0.424 2.673 ATOM 17 O3_(—)UDP 2 −0.052 15.207 8.627 −0.36 −0.30 −0.537 2.673 ATOM 18 HO3_(—) UDP 20.057 14.632 7.780 −0.35 +0.00 +0.424 2.673 ATOM 19 C5_(—) UDP 2 1.86717.789 10.396 −0.51 +0.13 +0.113 2.673 ATOM 20 O5_(—) UDP 2 1.823 17.46611.772 +0.04 −0.41 −0.368 2.673 ATOM 21 PA UDP 2 2.794 17.750 12.983−0.27 +1.15 +1.019 2.673 ATOM 22 O1A UDP 2 2.039 17.490 14.242 −0.01−0.27 −0.255 2.673 ATOM 23 O2A UDP 2 4.070 17.003 12.757 −0.28 −0.47−0.255 2.673 ATOM 24 O3A UDP 2 2.899 19.321 12.732 +0.06 −0.58 −0.5102.673 ATOM 25 PB UDP 2 4.116 20.290 12.360 −0.51 +1.31 +1.019 2.673 ATOM26 O2B UDP 2 5.116 19.890 13.384 +0.01 −0.26 −0.255 2.673 ATOM 27 O3BUDP 2 3.740 21.718 12.198 −0.32 −0.34 −0.255 2.673 ATOM 28 O1B UDP 24.569 19.831 10.879 −0.43 −0.47 −0.255 2.673 TER ENDMDL MODEL  8 USERRun = 8 USER Cluster Rank = 2 USER Number of conformations in thiscluster = 4 USER USER RMSD from reference structure = 2.584 A USER USEREstimated Free Energy of Binding = −8.75 kcal/mol [= (1) + (3)] USEREstimated Inhibition Constant, Ki = +3.87e−07 [Temperature = 298.15 K]USER USER Final Docked Energy = −11.83 kcal/mol [= (1) + (2)] USER USER(1) Final Intermolecular Energy = −10.93 kcal/mol USER (2) FinalInternal Energy of Ligand = −0.91 kcal/mol USER (3) Torsional FreeEnergy = +2.18 kcal/mol USER USER USER DPF = upp_n.dpf USER NEWDPF moveudp_n.pdbq USER NEWDPF about  −2.429000 18.545000 9.631000 USER NEWDPFtran  −0.022664 18.446691 9.057004 USER NEWDPF quat0  0.767388 0.618852−0.167745 57.739009 USER NEWDPF ndihe  7 USER NEWDPF dihe  −58.71 178.1619.94 37.66 155.46 23.04 178.89 USER USER Rank x y z vdW Elec q RMS ATOM1 C1_(—) UDP 2 −0.747 18.034 7.905 −0.62 +0.31 +0.324 2.584 ATOM 2 C5UDP 2 −0.154 21.145 5.923 −0.59 +0.00 +0.000 2.584 ATOM 3 C6 UDP 2 0.03420.014 6.622 −0.56 +0.00 +0.000 2.584 ATOM 4 C2_(—) UDP 2 0.216 17.0517.236 −0.70 +0.08 +0.113 2.584 ATOM 5 C3_(—) UDP 2 0.720 16.270 8.472−0.66 +0.07 +0.113 2.584 ATOM 6 C4 UDP 2 −1.483 21.588 5.646 −0.74 +0.23+0.396 2.584 ATOM 7 O4_(—) UDP 2 −0.023 18.447 9.057 −0.03 −0.22 −0.2272.584 ATOM 8 O2 UDP 2 −3.262 18.963 7.310 −0.41 −0.79 −0.396 2.584 ATOM9 O4 UDP 2 −1.816 22.599 5.027 −0.16 −0.20 −0.396 2.584 ATOM 10 C4_(—)UDP 2 0.718 17.314 9.588 −0.59 +0.10 +0.113 2.584 ATOM 11 N1 UDP 2−1.014 19.251 7.127 −0.38 −0.21 −0.211 2.584 ATOM 12 C2 UDP 2 −2.30819.622 6.889 −0.84 +0.47 +0.396 2.584 ATOM 13 N3 UDP 2 −2.490 20.7766.170 −0.56 −0.29 −0.440 2.584 ATOM 14 H3 UDP 2 −3.462 21.070 5.999−0.27 +0.11 +0.440 2.584 ATOM 15 O2_(—) UDP 2 −0.482 16.184 6.373 −0.24−0.36 −0.537 2.584 ATOM 16 HO2_(—) UDP 2 −0.823 15.371 6.905 −0.04 +0.20+0.424 2.584 ATOM 17 O3_(—) UDP 2 −0.254 15.262 8.755 −0.37 −0.35 −0.5372.584 ATOM 18 HO3_(—) UDP 2 −0.250 14.560 8.002 −0.31 +0.13 +0.424 2.584ATOM 19 C5_(—) UDP 2 2.122 17.785 9.968 −0.52 +0.13 +0.113 2.584 ATOM 20O5_(—) UDP 2 2.289 17.578 11.357 −0.02 −0.43 −0.368 2.584 ATOM 21 PA UDP2 2.538 18.549 12.576 −0.37 +1.19 +1.019 2.584 ATOM 22 O1A UDP 2 3.44017.852 13.536 +0.07 −0.29 −0.255 2.584 ATOM 23 O2A UDP 2 2.964 19.88112.044 −0.01 −0.31 −0.255 2.584 ATOM 24 O3A UDP 2 1.038 18.507 13.115−0.13 −0.78 −0.510 2.584 ATOM 25 PB UDP 2 0.310 19.172 14.375 −0.53+1.25 +1.019 2.584 ATOM 26 O2B UDP 2 −0.818 19.873 13.710 −0.29 −0.43−0.255 2.584 ATOM 27 O3B UDP 2 1.217 19.910 15.292 +0.01 −0.18 −0.2552.584 ATOM 28 O1B UDP 2 −0.208 17.921 15.257 −0.22 −0.32 −0.255 2.584TER ENDMDL MODEL  1 USER Run = 1 USER Cluster Rank = 2 USER Number ofconformations in this cluster = 4 USER USER RMSD from referencestructure = 2.605 A USER USER Estimated Free Energy of Binding = −8.68kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+4.35e−07 [Temperature = 298.15 K] USER USER Final Docked Energy =−11.56 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −10.86 kcal/mol USER (2) Final Internal Energy of Ligand = −0.71kcal/mol USER (3) Torsional Free Energy = +2.18 kcal/mol USER USER USERDPF = upp_n.dpf USER NEWDPF move udp_n.pdbq USER NEWDPF about  −2.42900018.545000 9.631000 USER NEWDPF tran  0.159626 18.707810 8.915643 USERNEWDPF quat0  0.740916 0.642215 −0.196480 53.848304 USER NEWDPF ndihe  7USER NEWDPF dihe  −146.03 −167.95 149.21 −79.10 −145.02 −41.30 149.16USER USER Rank x y z vdW Elec q RMS ATOM 1 C1_(—) UDP 2 −0.549 18.2027.791 −0.60 +0.31 +0.324 2.605 ATOM 2 C5 UDP 2 0.058 21.149 5.577 −0.51+0.00 +0.000 2.605 ATOM 3 C6 UDP 2 0.241 20.078 6.365 −0.54 +0.00 +0.0002.605 ATOM 4 C2_(—) UDP 2 0.425 17.173 7.214 −0.67 +0.08 +0.113 2.605ATOM 5 C3_(—) UDP 2 0.916 16.495 8.514 −0.64 +0.08 +0.113 2.605 ATOM 6C4 UDP 2 −1.270 21.564 5.250 −0.66 +0.21 +0.396 2.605 ATOM 7 O4_(—) UDP2 0.160 18.708 8.916 −0.02 −0.22 −0.227 2.605 ATOM 8 O2 UDP 2 −3.06019.071 7.095 −0.50 −0.74 −0.396 2.605 ATOM 9 O4 UDP 2 −1.598 22.5214.549 −0.14 −0.18 −0.396 2.605 ATOM 10 C4_(—) UDP 2 0.898 17.623 9.543−0.56 +0.11 +0.113 2.605 ATOM 11 N1 UDP 2 −0.811 19.353 6.916 −0.37−0.20 −0.211 2.605 ATOM 12 C2 UDP 2 −2.103 19.699 6.635 −0.82 +0.43+0.396 2.605 ATOM 13 N3 UDP 2 −2.280 20.791 5.825 −0.51 −0.25 −0.4402.605 ATOM 14 H3 UDP 2 −3.251 21.067 5.620 −0.27 −0.03 +0.440 2.605 ATOM15 O2_(—) UDP 2 −0.260 16.239 6.414 −0.27 −0.34 −0.537 2.605 ATOM 16HO2_(—) UDP 2 0.393 15.502 6.110 −0.04 +0.11 +0.424 2.605 ATOM 17 O3_(—)UDP 2 −0.058 15.508 8.864 −0.31 −0.35 −0.537 2.605 ATOM 18 HO3_(—) UDP 20.110 14.651 8.318 −0.31 +0.15 +0.424 2.605 ATOM 19 C5_(—) UDP 2 2.29518.129 9.902 −0.51 +0.14 +0.113 2.605 ATOM 20 O5_(—) UDP 2 2.237 18.68311.202 +0.02 −0.44 −0.368 2.605 ATOM 21 PA UDP 2 3.316 19.335 12.151−0.45 +1.26 +1.019 2.605 ATOM 22 O1A UDP 2 3.995 18.233 12.890 +0.03−0.34 −0.255 2.605 ATOM 23 O2A UDP 2 4.160 20.269 11.342 −0.43 −0.42−0.255 2.605 ATOM 24 O3A UDP 2 2.265 20.059 13.106 +0.04 −0.54 −0.5102.605 ATOM 25 PB UDP 2 1.096 19.518 14.055 −0.47 +1.10 +1.019 2.605 ATOM26 O2B UDP 2 −0.103 19.862 13.248 −0.18 −0.34 −0.255 2.605 ATOM 27 03BUDP 2 1.200 19.957 15.470 +0.01 −0.16 −0.255 2.605 ATOM 28 O1B UDP 21.327 17.920 14.120 −0.22 −0.36 −0.255 2.605 TER ENDMDL MODEL  2 USERRun = 2 USER Cluster Rank = 3 USER Number of conformations in thiscluster = 1 USER USER RMSD from reference structure = 4.338 A USER USEREstimated Free Energy of Binding = −7.33 kcal/mol [= (1) + (3)] USEREstimated Inhibition Constant, Ki = +4.26e−06 [Temperature = 298.15 K]USER USER Final Docked Energy = −10.51 kcal/mol [= (1) + (2)] USER USER(1) Final Intermolecular Energy = −9.51 kcal/mol USER (2) Final InternalEnergy of Ligand = −1.01 kcal/mol USER (3) Torsional Free Energy = +2.18kcal/mol USER USER USER DPF = upp_n.dpf USER NEWDPF move udp_n.pdbq USERNEWDPF about  −2.429000 18.545000 9.631000 USER NEWDPF tran  2.06561517.873441 12.053676 USER NEWDPF quat0  −0.053248 −0.487642 −0.871418−92.317993 USER NEWDPF ndihe  7 USER NEWDPF dihe  −61.40 −99.56 −177.90−53.55 163.72 47.50 140.73 USER USER Rank x y z vdW Elec q RMS ATOM 1C1_(—) UDP 3 2.754 17.400 10.903 −0.50 +0.43 +0.324 4.338 ATOM 2 C5 UDP3 0.042 18.189 8.459 −0.55 +0.00 +0.000 4.338 ATOM 3 C6 UDP 3 0.99618.302 9.397 −0.52 +0.00 +0.000 4.338 ATOM 4 C2_(—) UDP 3 3.758 18.52110.626 −0.52 +0.18 +0.113 4.338 ATOM 5 C3_(—) UDP 3 4.239 18.825 12.064−0.42 +0.16 +0.113 4.338 ATOM 6 C4 UDP 3 −0.221 16.913 7.872 −0.69 +0.31+0.396 4.338 ATOM 7 O4_(—) UDP 3 2.066 17.873 12.054 +0.02 −0.27 −0.2274.338 ATOM 8 O2 UDP 3 2.184 14.995 9.706 −0.28 −0.24 −0.396 4.338 ATOM 9O4 UDP 3 −1.060 16.649 7.011 −0.17 −0.35 −0.396 4.338 ATOM 10 C4_(—) UDP3 3.006 18.561 12.925 −0.34 +0.13 +0.113 4.338 ATOM 11 N1 UDP 3 1.73717.219 9.858 −0.35 −0.22 −0.211 4.338 ATOM 12 C2 UDP 3 1.536 15.9759.330 −0.64 +0.30 +0.396 4.338 ATOM 13 N3 UDP 3 0.562 15.870 8.370 −0.43−0.22 −0.440 4.338 ATOM 14 H3 UDP 3 0.393 14.933 7.977 −0.25 −0.02+0.440 4.338 ATOM 15 O2_(—) UDP 3 4.833 18.042 9.852 −0.52 −1.17 −0.5374.338 ATOM 16 HO2_(—) UDP 3 5.576 17.692 10.474 +0.05 +1.03 +0.424 4.338ATOM 17 O3_(—) UDP 3 5.257 17.870 12.375 −0.27 −1.08 −0.537 4.338 ATOM18 HO3_(—) UDP 3 5.926 18.285 13.039 +0.10 +0.58 +0.424 4.338 ATOM 19C5_(—) UDP 3 2.347 19.841 13.437 −0.39 +0.12 +0.113 4.338 ATOM 20 O5_(—)UDP 3 1.498 19.494 14.513 +0.04 −0.35 −0.368 4.338 ATOM 21 PA UDP 3−0.034 19.127 14.610 −0.56 +1.26 +1.019 4.338 ATOM 22 O1A UDP 3 −0.60119.849 15.784 −0.13 −0.14 −0.255 4.338 ATOM 23 O2A UDP 3 −0.663 19.35013.271 −0.45 −0.42 −0.255 4.338 ATOM 24 O3A UDP 3 0.199 17.594 14.979−0.16 −0.77 −0.510 4.338 ATOM 25 PB UDP 3 0.427 16.824 16.363 −0.62+0.92 +1.019 4.338 ATOM 26 O2B UDP 3 1.807 17.259 16.702 +0.02 −0.19−0.255 4.338 ATOM 27 O3B UDP 3 0.083 15.380 16.330 −0.35 −0.32 −0.2554.338 ATOM 28 O1B UDP 3 −0.660 17.465 17.373 −0.14 −0.15 −0.255 4.338TER ENDMDL MODEL  9 USER Run = 9 USER Cluster Rank = 4 USER Number ofconformations in this cluster = 1 USER USER RMSD from referencestructure = 4.450 A USER USER Estimated Free Energy of Binding = −7.39kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+3.80e−06 [Temperature = 298.15 K] USER USER Final Docked Energy =−10.09 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −9.57 kcal/mol USER (2) Final Internal Energy of Ligand = −0.51kcal/mol USER (3) Torsional Free Energy = +2.18 kcal/mol USER USER USERDPF = upp_n.dpf USER NEWDPF move udp_n.pdbq USER NEWDPF about  −2.42900018.545000 9.631000 USER NEWDPF tran  2.419607 19.492911 10.414915 USERNEWDPF quat0  0.417319 −0.864199 0.281079 −169.015093 USER NEWDPFndihe  7 USER NEWDPF dihe  139.84 29.04 97.10 15.86 0.63 −54.79 6.36USER USER Rank x y z vdW Elec q RMS ATOM 1 C1_(—) UDP 4 2.942 19.10111.679 −0.45 +0.41 +0.324 4.450 ATOM 2 C5 UDP 4 −0.260 19.470 13.567−0.57 +0.00 +0.000 4.450 ATOM 3 C6 UDP 4 0.669 19.072 12.684 −0.41 +0.00+0.000 4.450 ATOM 4 C2_(—) UDP 4 3.049 17.582 11.542 −0.45 +0.16 +0.1134.450 ATOM 5 C3_(—) UDP 4 3.622 17.470 10.110 −0.42 +0.21 +0.113 4.450ATOM 6 C4 UDP 4 0.091 20.411 14.583 −0.63 +0.38 +0.396 4.450 ATOM 7O4_(—) UDP 4 2.420 19.493 10.415 −0.01 −0.28 −0.227 4.450 ATOM 8 O2 UDP4 3.521 20.896 13.675 +0.00 −0.36 −0.396 4.450 ATOM 9 O4 UDP 4 −0.64420.873 15.455 −0.20 −0.25 −0.396 4.450 ATOM 10 C4_(—) UDP 4 3.003 18.6599.376 −0.54 +0.16 +0.113 4.450 ATOM 11 N1 UDP 4 1.973 19.557 12.685−0.25 −0.24 −0.211 4.450 ATOM 12 C2 UDP 4 2.370 20.455 13.636 −0.44+0.39 +0.396 4.450 ATOM 13 N3 UDP 4 1.415 20.851 14.537 −0.29 −0.38−0.440 4.450 ATOM 14 H3 UDP 4 1.702 21.539 15.248 +0.08 +0.34 +0.4404.450 ATOM 15 O2_(—) UDP 4 3.974 17.066 12.470 −0.29 −1.04 −0.537 4.450ATOM 16 HO2_(—) UDP 4 3.476 16.512 13.181 +0.01 +0.48 +0.424 4.450 ATOM17 O3_(—) UDP 4 5.037 17.650 10.210 −0.74 −1.30 −0.537 4.450 ATOM 18HO3_(—) UDP 4 5.252 18.655 10.265 +0.06 +0.87 +0.424 4.450 ATOM 19C5_(—) UDP 4 1.899 18.251 8.402 −0.51 +0.12 +0.113 4.450 ATOM 20 O5_(—)UDP 4 0.852 17.664 9.151 −0.02 −0.34 −0.368 4.450 ATOM 21 PA UDP 4−0.652 17.318 8.824 −0.65 +0.93 +1.019 4.450 ATOM 22 O1A UDP 4 −0.66016.351 7.689 −0.18 −0.19 −0.255 4.450 ATOM 23 O2A UDP 4 −1.337 16.92310.094 −0.19 −0.24 −0.255 4.450 ATOM 24 O3A UDP 4 −1.034 18.773 8.297−0.07 −0.52 −0.510 4.450 ATOM 25 PB UDP 4 −2.171 19.316 7.311 −0.81+1.25 +1.019 4.450 ATOM 26 O2B UDP 4 −1.565 20.594 6.859 −0.16 −0.22−0.255 4.450 ATOM 27 O3B UDP 4 −3.542 19.297 7.883 −0.42 −0.42 −0.2554.450 ATOM 28 O1B UDP 4 −2.229 18.232 6.114 −0.53 −0.38 −0.255 4.450 TERENDMDL

[0594] TABLE 15 UDP CLUSTERING HISTOGRAM Lowest Mean Num Cluster DockedDocked in Histogram Rank Energy Run Energy Clus 5 10 15 20 25 30 35 1−12.66 17 −12.01 2 ## 2 −12.64 29 −11.78 15 ############### 3 −12.55 21−12.55 1 # 4 −12.08 6 −12.08 1 # 5 −12.07 50 −12.07 1 # 6 −11.99 2−11.99 1 # 7 −11.81 42 −11.18 7 ####### 8 −11.51 34 −11.00 7 ####### 9−11.32 38 −11.09 5 ##### 10 −11.12 3 −11.12 1 # 11 −10.98 5 −10.81 2 ##12 −10.75 41 −10.75 1 # 13 −10.74 47 −10.74 1 # 14 −10.21 11 −10.21 1 #15 −10.07 7 −10.07 1 # 16 −9.69 19 −9.69 1 # 17 −9.26 45 −9.26 1 # 18−7.90 37 −7.90 1 # Number of multi-member conformational clusters found= 6, out of 50 runs. RMSD TABLE Sub- Docked Cluster Reference Grep RankRank Run Energy RMSD RMSD Pattern 1 1 17 −12.66 0.00 2.59 RANKING 1 2 33−11.37 0.90 2.72 RANKING 2 1 29 −12.64 0.00 1.08 RANKING 2 2 24 −12.290.31 1.03 RANKING 2 3 20 −12.24 0.36 1.09 RANKING 2 4 43 −12.18 0.351.02 RANKING 2 5 23 −12.09 0.51 1.03 RANKING 2 6 49 −12.05 0.42 1.01RANKING 2 7 40 −12.01 0.34 1.08 RANKING 2 8 25 −11.88 0.49 1.07 RANKING2 9 46 −11.86 0.48 0.95 RANKING 2 10 9 −11.52 0.71 1.08 RANKING 2 11 31−11.29 0.84 1.02 RANKING 2 12 4 −11.25 0.86 1.07 RANKING 2 13 15 −11.220.86 1.18 RANKING 2 14 35 −11.19 0.63 1.01 RANKING 2 15 27 −11.01 0.760.99 RANKING 3 1 21 −12.55 0.00 2.54 RANKING 4 1 6 −12.08 0.00 2.78RANKING 5 1 50 −12.07 0.00 2.81 RANKING 6 1 2 −11.99 0.00 2.09 RANKING 71 42 −11.81 0.00 1.40 RANKING 7 2 16 −11.64 0.52 1.43 RANKING 7 3 8−11.51 0.68 1.53 RANKING 7 4 48 −11.17 0.85 1.59 RANKING 7 5 1 −10.790.66 1.27 RANKING 7 6 44 −10.70 0.73 1.20 RANKING 7 7 39 −10.63 0.931.13 RANKING 8 1 34 −11.51 0.00 1.40 RANKING 8 2 22 −11.42 0.21 1.48RANKING 8 3 26 −11.39 0.63 1.43 RANKING 8 4 10 −11.15 0.33 1.49 RANKING8 5 12 −10.92 0.51 1.21 RANKING 8 6 14 −10.80 0.83 0.99 RANKING 8 7 36−9.81 0.88 0.98 RANKING 9 1 38 −11.32 0.00 1.48 RANKING 9 2 30 −11.260.60 1.17 RANKING 9 3 32 −11.15 0.43 1.34 RANKING 9 4 18 −10.89 0.681.49 RANKING 9 5 13 −10.82 0.87 1.13 RANKING 10 1 3 −11.12 0.00 2.42RANKING 11 1 5 −10.98 0.00 2.08 RANKING 11 2 28 −10.64 0.44 2.01 RANKING12 1 41 −10.75 0.00 2.12 RANKING 13 1 47 −10.74 0.00 8.31 RANKING 14 111 −10.21 0.00 9.26 RANKING 15 1 7 −10.07 0.00 8.03 RANKING 16 1 19−9.69 0.00 4.21 RANKING 17 1 45 −9.26 0.00 6.47 RANKING 18 1 37 −7.900.00 5.91 RANKING LOWEST ENERGY DOCKED CONFORMATION from EACH CLUSTERResidue number will be set to the conformation's cluster rank. MODEL 17USER Run = 17 USER Cluster Rank = 1 USER Number of conformations in thiscluster = 2 USER USER RMSD from reference structure = 2.593 A USER USEREstimated Free Energy of Binding = −10.07 kcal/mol [= (1) + (3)] USEREstimated Inhibition Constant, Ki = +4.16e−08 [Temperature = 298.15 K]USER USER Final Docked Energy = −12.66 kcal/mol [= (1) + (2)] USER USER(1) Final Intermolecular Energy = −12.56 kcal/mol USER (2) FinalInternal Energy of Ligand = −0.10 kcal/mol USER (3) Torsional FreeEnergy = +2.49 kcal/mol USER USER USER DPF = ligand_3.dpf USER NEWDPFmove ligand.pdbq USER NEWDPF about −1.222000 −8.102000 −5.172000 USERNEWDPF tran0 1.255825 −6.309941 −7.183958 USER NEWDPF quat0 0.3251330.809854 0.488287 −36.731671 USER NEWDPF ndihe 8 USER NEWDPF dihe0 67.7591.18 45.38 60.75 −0.80 −80.84 −18.16 86.53 USER USER Rank x y z vdWElec q RMS ATOM 1 C19 UDP 1 1.012 −7.760 −7.629 −0.60 +0.08 +0.174 2.593ATOM 2 C1 UDP 1 0.351 −6.397 −7.839 −0.39 +0.01 +0.113 2.593 ATOM 3 C3UDP 1 1.599 −5.509 −8.051 −0.58 +0.04 +0.113 2.593 ATOM 4 O16 UDP 12.109 −7.446 −6.779 −0.01 −0.12 −0.227 2.593 ATOM 5 C14 UDP 1 2.661−6.158 −7.165 −0.49 +0.07 +0.113 2.593 ATOM 6 N10 UDP 1 0.188 −8.732−6.898 −0.38 +0.02 +0.039 2.593 ATOM 7 C11 UDP 1 −0.023 −9.969 −7.440−0.76 −0.06 −0.073 2.593 ATOM 8 O17 UDP 1 0.461 −10.294 −8.527 −0.32−0.03 −0.026 2.593 ATOM 9 N12 UDP 1 −0.789 −10.836 −6.702 −0.46 −0.24−0.292 2.593 ATOM 10 H12 UDP 1 −0.948 −11.830 −7.119 +0.04 +0.38 +0.3932.593 ATOM 11 C9 UDP 1 −1.383 −10.565 −5.469 −0.52 −0.02 −0.023 2.593ATOM 12 O18 UDP 1 −2.038 −11.460 −4.931 −0.20 −0.02 −0.026 2.593 ATOM 13C7 UDP 1 −1.131 −9.254 −4.960 −0.37 +0.00 +0.000 2.593 ATOM 14 C5 UDP 1−0.388 −8.397 −5.676 −0.43 −0.02 −0.050 2.593 ATOM 15 O21 UDP 1 −0.435−6.403 −9.007 −0.05 −0.09 −0.537 2.593 ATOM 16 H21 UDP 1 −1.190 −5.708−8.917 −0.22 −0.07 +0.424 2.593 ATOM 17 O23 UDP 1 1.976 −5.638 −9.426−0.17 −0.34 −0.537 2.593 ATOM 18 H23 UDP 1 2.384 −4.753 −9.755 +0.04+0.29 +0.424 2.593 ATOM 19 C25 UDP 1 2.955 −5.356 −5.896 −0.44 +0.09+0.113 2.593 ATOM 20 O28 UDP 1 3.753 −4.246 −6.262 −0.01 −0.46 −0.3682.593 ATOM 21 P39 UDP 1 4.410 −3.067 −5.444 −0.63 +1.83 +1.210 2.593ATOM 22 O30 UDP 1 5.512 −3.644 −4.623 −0.26 −1.57 −0.850 2.593 ATOM 23O31 UDP 1 4.739 −1.956 −6.390 −0.23 −1.51 −0.850 2.593 ATOM 24 O32 UDP 13.138 −2.790 −4.524 +0.02 −0.52 −0.510 2.593 ATOM 25 P33 UDP 1 2.158−1.537 −4.363 −0.57 +1.47 +1.210 2.593 ATOM 26 O36 UDP 1 3.138 −0.434−4.182 −0.20 −0.72 −0.850 2.593 ATOM 27 O35 UDP 1 1.063 −1.736 −3.379−0.28 −0.40 −0.255 2.593 ATOM 28 O34 UDP 1 1.395 −1.425 −5.783 −0.68−1.56 −0.850 2.593 TER ENDMDL MODEL 33 USER Run = 33 USER Cluster Rank =1 USER Number of conformations in this cluster = 2 USER USER RMSD fromreference structure = 2.725 A USER USER Estimated Free Energy of Binding= −9.84 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+6.15e−08 [Temperature = 298.15 K] USER USER Final Docked Energy =−11.37 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −12.33 kcal/mol USER (2) Final Internal Energy of Ligand = +0.96kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 1.403740 −6.110069−7.397154 USER NEWDPF quat0 0.233059 0.699598 0.675460 −48.506884 USERNEWDPF ndihe 8 USER NEWDPF dihe0 63.88 34.01 90.25 15.93 40.57 −52.8218.87 −144.85 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 1 0.884−7.439 −7.966 −0.62 +0.08 +0.174 2.725 ATOM 2 C1 UDP 1 0.584 −5.951−8.144 −0.35 +0.01 +0.113 2.725 ATOM 3 C3 UDP 1 2.019 −5.375 −8.167−0.61 +0.06 +0.113 2.725 ATOM 4 O16 UDP 1 1.920 −7.434 −6.990 +0.02−0.12 −0.227 2.725 ATOM 5 C14 UDP 1 2.795 −6.297 −7.228 −0.42 +0.08+0.113 2.725 ATOM 6 N10 UDP 1 −0.219 −8.220 −7.391 −0.34 +0.02 +0.0392.725 ATOM 7 C11 UDP 1 −0.148 −9.585 −7.402 −0.68 −0.05 −0.073 2.725ATOM 8 O17 UDP 1 0.820 −10.181 −7.880 −0.19 −0.02 −0.026 2.725 ATOM 9N12 UDP 1 −1.203 −10.257 −6.837 −0.38 −0.20 −0.292 2.725 ATOM 10 H12 UDP1 −1.146 −11.345 −6.827 +0.06 +0.33 +0.393 2.725 ATOM 11 C9 UDP 1 −2.342−9.679 −6.276 −0.50 −0.02 −0.023 2.725 ATOM 12 O18 UDP 1 −3.199 −10.426−5.802 −0.30 −0.03 −0.026 2.725 ATOM 13 C7 UDP 1 −2.360 −8.250 −6.301−0.46 +0.00 +0.000 2.725 ATOM 14 C5 UDP 1 −1.336 −7.584 −6.855 −0.49−0.02 −0.050 2.725 ATOM 15 O21 UDP 1 −0.045 −5.718 −9.382 −0.13 −0.09−0.537 2.725 ATOM 16 H21 UDP 1 −0.674 −4.906 −9.301 −0.16 −0.08 +0.4242.725 ATOM 17 O23 UDP 1 2.510 −5.528 −9.503 −0.17 −0.40 −0.537 2.725ATOM 18 H23 UDP 1 2.279 −4.689 −10.052 +0.04 +0.29 +0.424 2.725 ATOM 19C25 UDP 1 3.119 −5.646 −5.882 −0.47 +0.09 +0.113 2.725 ATOM 20 O28 UDP 13.460 −4.294 −6.128 +0.01 −0.40 −0.368 2.725 ATOM 21 P39 UDP 1 4.406−3.263 −5.396 −0.61 +1.82 +1.210 2.725 ATOM 22 O30 UDP 1 5.441 −4.043−4.659 −0.22 −1.53 −0.850 2.725 ATOM 23 O31 UDP 1 4.862 −2.245 −6.391−0.22 −1.68 −0.850 2.725 ATOM 24 O32 UDP 1 3.299 −2.736 −4.377 +0.01−0.51 −0.510 2.725 ATOM 25 P33 UDP 1 1.994 −1.831 −4.555 −0.53 +1.63+1.210 2.725 ATOM 26 O36 UDP 1 2.551 −0.676 −5.307 −0.34 −1.24 −0.8502.725 ATOM 27 O35 UDP 1 1.224 −1.608 −3.303 −0.22 −0.34 −0.255 2.725ATOM 28 O34 UDP 1 1.001 −2.713 −5.475 −0.33 −1.37 −0.850 2.725 TERENDMDL MODEL 29 USER Run = 29 USER Cluster Rank = 2 USER Number ofconformations in this cluster = 15 USER USER RMSD from referencestructure = 1.082 A USER USER Estimated Free Energy of Binding = −9.80kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+6.60e−08 [Temperature = 298.15 K] USER USER Final Docked Energy =−12.64 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −12.29 kcal/mol USER (2) Final Internal Energy of Ligand = −0.36kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.481760 −7.953557−5.161065 USER NEWDPF quat0 −0.502285 −0.582314 −0.639234 −7.048210 USERNEWDPF ndihe 8 USER NEWDPF dihe0 7.79 94.48 −17.41 −37.95 4.15 −122.90−49.04 143.57 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 2−1.508 −9.297 −5.905 −0.45 +0.10 +0.174 1.082 ATOM 2 C1 UDP 2 −2.525−8.345 −5.277 −0.36 +0.08 +0.113 1.082 ATOM 3 C3 UDP 2 −1.960 −6.983−5.744 −0.38 +0.04 +0.113 1.082 ATOM 4 O16 UDP 2 −0.270 −8.645 −5.646+0.02 −0.11 −0.227 1.082 ATOM 5 C14 UDP 2 −0.449 −7.209 −5.775 −0.36+0.03 +0.113 1.082 ATOM 6 N10 UDP 2 −1.424 −10.613 −5.257 −0.31 +0.03+0.039 1.082 ATOM 7 C11 UDP 2 −1.440 −11.740 −6.031 −0.65 −0.06 −0.0731.082 ATOM 8 O17 UDP 2 −1.522 −11.684 −7.260 −0.25 −0.02 −0.026 1.082ATOM 9 N12 UDP 2 −1.344 −12.938 −5.368 −0.42 −0.20 −0.292 1.082 ATOM 10H12 UDP 2 −1.340 −13.840 −5.978 −0.19 +0.10 +0.393 1.082 ATOM 11 C9 UDP2 −1.252 −13.109 −3.986 −0.70 −0.02 −0.023 1.082 ATOM 12 O18 UDP 2−1.166 −14.257 −3.548 −0.21 −0.02 −0.026 1.082 ATOM 13 C7 UDP 2 −1.247−11.894 −3.233 −0.51 +0.00 +0.000 1.082 ATOM 14 C5 UDP 2 −1.345 −10.719−3.872 −0.26 −0.03 −0.050 1.082 ATOM 15 O21 UDP 2 −3.802 −8.548 −5.835−0.16 −0.66 −0.537 1.082 ATOM 16 H21 UDP 2 −4.330 −9.214 −5.252 +0.07+0.47 +0.424 1.082 ATOM 17 O23 UDP 2 −2.440 −6.763 −7.075 −0.27 −0.26−0.537 1.082 ATOM 18 H23 UDP 2 −2.527 −5.753 −7.246 −0.11 −0.13 +0.4241.082 ATOM 19 C25 UDP 2 0.283 −6.523 −4.621 −0.30 +0.04 +0.113 1.082ATOM 20 O28 UDP 2 0.976 −5.408 −5.151 +0.09 −0.13 −0.368 1.082 ATOM 21P39 UDP 2 1.209 −3.932 −4.640 −0.28 +1.08 +1.210 1.082 ATOM 22 O30 UDP 20.041 −3.557 −3.794 −0.24 −1.35 −0.850 1.082 ATOM 23 O31 UDP 2 2.575−3.846 −4.039 +0.09 −0.72 −0.850 1.082 ATOM 24 O32 UDP 2 1.078 −3.251−6.075 −0.11 −0.39 −0.510 1.082 ATOM 25 P33 UDP 2 1.197 −1.740 −6.582−0.50 +1.69 +1.210 1.082 ATOM 26 O36 UDP 2 0.284 −1.051 −5.632 −0.67−2.36 −0.850 1.082 ATOM 27 O35 UDP 2 1.022 −1.566 −8.047 −0.36 −0.28−0.255 1.082 ATOM 28 O34 UDP 2 2.739 −1.337 −6.320 −0.19 −1.21 −0.8501.082 TER ENDMDL MODEL 24 USER Run = 24 USER Cluster Rank = 2 USERNumber of conformations in this cluster = 15 USER USER RMSD fromreference structure = 1.035 A USER USER Estimated Free Energy of Binding= −9.35 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+1.41e−07 [Temperature = 298.15 K] USER USER Final Docked Energy =−12.29 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −11.84 kcal/mol USER (2) Final Internal Energy of Ligand = −0.46kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.433060 −7.950955−4.948938 USER NEWDPF quat0 0.863151 0.017361 0.504647 6.771903 USERNEWDPF ndihe 8 USER NEWDPF dihe0 35.77 90.68 −0.11 −24.12 3.52 −137.15−51.07 −178.16 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 2−1.437 −9.262 −5.749 −0.44 +0.10 +0.174 1.035 ATOM 2 C1 UDP 2 −2.474−8.312 −5.151 −0.35 +0.07 +0.113 1.035 ATOM 3 C3 UDP 2 −1.850 −6.946−5.521 −0.37 +0.04 +0.113 1.035 ATOM 4 O16 UDP 2 −0.206 −8.651 −5.382+0.03 −0.11 −0.227 1.035 ATOM 5 C14 UDP 2 −0.346 −7.206 −5.460 −0.35+0.03 +0.113 1.035 ATOM 6 N10 UDP 2 −1.425 −10.605 −5.155 −0.31 +0.03+0.039 1.035 ATOM 7 C11 UDP 2 −1.426 −11.698 −5.976 −0.65 −0.06 −0.0731.035 ATOM 8 O17 UDP 2 −1.435 −11.589 −7.204 −0.26 −0.02 −0.026 1.035ATOM 9 N12 UDP 2 −1.399 −12.924 −5.359 −0.42 −0.20 −0.292 1.035 ATOM 10H12 UDP 2 −1.383 −13.801 −6.007 −0.24 +0.08 +0.393 1.035 ATOM 11 C9 UDP2 −1.392 −13.155 −3.984 −0.68 −0.02 −0.023 1.035 ATOM 12 O18 UDP 2−1.361 −14.322 −3.591 −0.20 −0.02 −0.026 1.035 ATOM 13 C7 UDP 2 −1.399−11.973 −3.181 −0.52 +0.00 +0.000 1.035 ATOM 14 C5 UDP 2 −1.430 −10.770−3.773 −0.30 −0.03 −0.050 1.035 ATOM 15 O21 UDP 2 −3.715 −8.461 −5.801−0.13 −0.67 −0.537 1.035 ATOM 16 H21 UDP 2 −4.434 −8.724 −5.112 +0.07+0.52 +0.424 1.035 ATOM 17 O23 UDP 2 −2.235 −6.660 −6.870 −0.18 −0.16−0.537 1.035 ATOM 18 H23 UDP 2 −2.350 −5.645 −6.986 −0.08 −0.29 +0.4241.035 ATOM 19 C25 UDP 2 0.321 −6.586 −4.231 −0.29 +0.04 +0.113 1.035ATOM 20 O28 UDP 2 1.110 −5.496 −4.671 +0.10 −0.16 −0.368 1.035 ATOM 21P39 UDP 2 1.163 −3.968 −4.280 −0.27 +1.09 +1.210 1.035 ATOM 22 O30 UDP 2−0.079 −3.653 −3.517 −0.24 −1.09 −0.850 1.035 ATOM 23 O31 UDP 2 2.481−3.687 −3.633 +0.09 −0.70 −0.850 1.035 ATOM 24 O32 UDP 2 1.034 −3.423−5.772 −0.14 −0.42 −0.510 1.035 ATOM 25 P33 UDP 2 1.363 −2.014 −6.452−0.60 +1.55 +1.210 1.035 ATOM 26 O36 UDP 2 0.657 −1.084 −5.532 −0.75−2.24 −0.850 1.035 ATOM 27 O35 UDP 2 1.104 −1.962 −7.914 −0.27 −0.24−0.255 1.035 ATOM 28 O34 UDP 2 2.968 −1.863 −6.332 −0.12 −1.09 −0.8501.035 TER ENDMDL MODEL 20 USER Run = 20 USER Cluster Rank = 2 USERNumber of conformations in this cluster = 15 USER USER RMSD fromreference structure = 1.085 A USER USER Estimated Free Energy of Binding= −9.32 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+1.48e−07 [Temperature = 298.15 K] USER USER Final Docked Energy =−12.24 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −11.81 kcal/mol USER (2) Final Internal Energy of Ligand = −0.43kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.483852 −7.959618−5.073061 USER NEWDPF quat0 0.714111 −0.332206 0.616186 9.578765 USERNEWDPF ndihe 8 USER NEWDPF dihe0 5.02 92.51 1.42 −17.32 2.05 −143.68−56.84 143.32 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 2−1.387 −9.253 −5.896 −0.45 +0.10 +0.174 1.085 ATOM 2 C1 UDP 2 −2.496−8.357 −5.344 −0.37 +0.08 +0.113 1.085 ATOM 3 C3 UDP 2 −1.907 −6.960−5.650 −0.38 +0.04 +0.113 1.085 ATOM 4 O16 UDP 2 −0.206 −8.601 −5.445+0.02 −0.11 −0.227 1.085 ATOM 5 C14 UDP 2 −0.400 −7.162 −5.505 −0.34+0.03 +0.113 1.085 ATOM 6 N10 UDP 2 −1.355 −10.606 −5.326 −0.32 +0.03+0.039 1.085 ATOM 7 C11 UDP 2 −1.293 −11.683 −6.166 −0.66 −0.06 −0.0731.085 ATOM 8 O17 UDP 2 −1.263 −11.551 −7.392 −0.28 −0.02 −0.026 1.085ATOM 9 N12 UDP 2 −1.251 −12.920 −5.572 −0.37 −0.20 −0.292 1.085 ATOM 10H12 UDP 2 −1.186 −13.783 −6.234 −0.06 +0.09 +0.393 1.085 ATOM 11 C9 UDP2 −1.286 −13.176 −4.201 −0.71 −0.02 −0.023 1.085 ATOM 12 O18 UDP 2−1.233 −14.349 −3.829 −0.26 −0.02 −0.026 1.085 ATOM 13 C7 UDP 2 −1.357−12.011 −3.377 −0.54 +0.00 +0.000 1.085 ATOM 14 C5 UDP 2 −1.403 −10.798−3.948 −0.32 −0.03 −0.050 1.085 ATOM 15 O21 UDP 2 −3.689 −8.543 −6.068−0.18 −0.65 −0.537 1.085 ATOM 16 H21 UDP 2 −4.249 −9.285 −5.624 +0.07+0.46 +0.424 1.085 ATOM 17 O23 UDP 2 −2.223 −6.663 −7.014 −0.17 −0.15−0.537 1.085 ATOM 18 H23 UDP 2 −2.343 −5.647 −7.125 −0.10 −0.30 +0.4241.085 ATOM 19 C25 UDP 2 0.168 −6.541 −4.228 −0.28 +0.04 +0.113 1.085ATOM 20 O28 UDP 2 1.043 −5.495 −4.608 +0.10 −0.16 −0.368 1.085 ATOM 21P39 UDP 2 1.049 −3.938 −4.348 −0.26 +1.13 +1.210 1.085 ATOM 22 O30 UDP 2−0.247 −3.581 −3.703 −0.24 −1.31 −0.850 1.085 ATOM 23 O31 UDP 2 2.315−3.579 −3.638 +0.09 −0.72 −0.850 1.085 ATOM 24 O32 UDP 2 1.019 −3.526−5.887 −0.08 −0.36 −0.510 1.085 ATOM 25 P33 UDP 2 1.407 −2.185 −6.666−0.63 +1.36 +1.210 1.085 ATOM 26 O36 UDP 2 0.657 −1.172 −5.877 −0.72−2.00 −0.850 1.085 ATOM 27 O35 UDP 2 1.239 −2.259 −8.141 −0.23 −0.21−0.255 1.085 ATOM 28 O34 UDP 2 3.003 −2.035 −6.460 −0.10 −1.08 −0.8501.085 TER ENDMDL MODEL 43 USER Run = 43 USER Cluster Rank = 2 USERNumber of conformations in this cluster = 15 USER USER RMSD fromreference structure = 1.024 A USER USER Estimated Free Energy of Binding= −9.73 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+7.40e−08 [Temperature = 298.15 K] USER USER Final Docked Energy =−12.18 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −12.22 kcal/mol USER (2) Final Internal Energy of Ligand = +0.04kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.357224 −7.944272−5.130388 USER NEWDPF quat0 0.594424 0.793523 0.130314 7.278716 USERNEWDPF ndihe 8 USER NEWDPF dihe0 31.36 88.05 −36.88 −136.01 15.68 −46.12−0.18 100.92 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 2 −1.489−9.275 −5.885 −0.45 +0.10 +0.174 1.024 ATOM 2 C1 UDP 2 −2.426 −8.269−5.217 −0.36 +0.07 +0.113 1.024 ATOM 3 C3 UDP 2 −1.793 −6.939 −5.689−0.36 +0.04 +0.113 1.024 ATOM 4 O16 UDP 2 −0.206 −8.704 −5.661 +0.01−0.11 −0.227 1.024 ATOM 5 C14 UDP 2 −0.301 −7.257 −5.770 −0.37 +0.03+0.113 1.024 ATOM 6 N10 UDP 2 −1.466 −10.601 −5.253 −0.31 +0.03 +0.0391.024 ATOM 7 C11 UDP 2 −1.336 −11.713 −6.038 −0.66 −0.06 −0.073 1.024ATOM 8 O17 UDP 2 −1.236 −11.635 −7.265 −0.27 −0.02 −0.026 1.024 ATOM 9N12 UDP 2 −1.307 −12.920 −5.387 −0.43 −0.21 −0.292 1.024 ATOM 10 H12 UDP2 −1.188 −13.811 −6.004 −0.23 +0.15 +0.393 1.024 ATOM 11 C9 UDP 2 −1.417−13.116 −4.010 −0.68 −0.02 −0.023 1.024 ATOM 12 O18 UDP 2 −1.365 −14.270−3.582 −0.19 −0.02 −0.026 1.024 ATOM 13 C7 UDP 2 −1.557 −11.917 −3.246−0.51 +0.00 +0.000 1.024 ATOM 14 C5 UDP 2 −1.592 −10.732 −3.874 −0.40−0.03 −0.050 1.024 ATOM 15 O21 UDP 2 −3.730 −8.388 −5.735 −0.09 −0.69−0.537 1.024 ATOM 16 H21 UDP 2 −4.374 −8.675 −4.984 +0.07 +0.50 +0.4241.024 ATOM 17 O23 UDP 2 −2.300 −6.676 −7.001 −0.23 −0.18 −0.537 1.024ATOM 18 H23 UDP 2 −2.431 −5.663 −7.122 −0.10 −0.24 +0.424 1.024 ATOM 19C25 UDP 2 0.508 −6.630 −4.633 −0.31 +0.04 +0.113 1.024 ATOM 20 O28 UDP 20.307 −5.230 −4.680 +0.08 −0.12 −0.368 1.024 ATOM 21 P39 UDP 2 1.240−3.990 −4.394 −0.27 +1.06 +1.210 1.024 ATOM 22 O30 UDP 2 0.543 −3.117−3.407 −0.23 −1.31 −0.850 1.024 ATOM 23 O31 UDP 2 2.608 −4.490 −4.055+0.10 −0.67 −0.850 1.024 ATOM 24 O32 UDP 2 1.114 −3.362 −5.854 −0.12−0.42 −0.510 1.024 ATOM 25 P33 UDP 2 1.406 −1.907 −6.446 −0.62 +1.62+1.210 1.024 ATOM 26 O36 UDP 2 0.657 −1.055 −5.485 −0.75 −2.26 −0.8501.024 ATOM 27 O35 UDP 2 1.165 −1.777 −7.907 −0.28 −0.27 −0.255 1.024ATOM 28 O34 UDP 2 3.003 −1.711 −6.293 −0.13 −1.11 −0.850 1.024 TERENDMDL MODEL 23 USER Run = 23 USER Cluster Rank = 2 USER Number ofconformations in this cluster = 15 USER USER RMSD from referencestructure = 1.035 A USER USER Estimated Free Energy of Binding = −9.12kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+2.08e−07 [Temperature = 298.15 K] USER USER Final Docked Energy =−12.09 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −11.61 kcal/mol USER (2) Final Internal Energy of Ligand = −0.49kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.621461 −7.942733−4.964907 USER NEWDPF quat0 0.490410 −0.625619 0.606712 11.744333 USERNEWDPF ndihe 8 USER NEWDPF dihe0 13.55 80.03 −5.28 −28.87 −12.31 −134.73−57.12 −156.35 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 2−1.443 −9.246 −5.757 −0.44 +0.10 +0.174 1.035 ATOM 2 C1 UDP 2 −2.604−8.362 −5.304 −0.36 +0.08 +0.113 1.035 ATOM 3 C3 UDP 2 −2.017 −6.959−5.588 −0.37 +0.05 +0.113 1.035 ATOM 4 O16 UDP 2 −0.309 −8.568 −5.230+0.04 −0.11 −0.227 1.035 ATOM 5 C14 UDP 2 −0.521 −7.133 −5.328 −0.33+0.03 +0.113 1.035 ATOM 6 N10 UDP 2 −1.432 −10.590 −5.165 −0.31 +0.03+0.039 1.035 ATOM 7 C11 UDP 2 −1.589 −11.679 −5.977 −0.63 −0.06 −0.0731.035 ATOM 8 O17 UDP 2 −1.738 −11.566 −7.195 −0.23 −0.02 −0.026 1.035ATOM 9 N12 UDP 2 −1.555 −12.907 −5.365 −0.38 −0.20 −0.292 1.035 ATOM 10H12 UDP 2 −1.663 −13.781 −6.007 −0.24 +0.01 +0.393 1.035 ATOM 11 C9 UDP2 −1.396 −13.142 −3.999 −0.68 −0.02 −0.023 1.035 ATOM 12 O18 UDP 2−1.381 −14.311 −3.609 −0.20 −0.02 −0.026 1.035 ATOM 13 C7 UDP 2 −1.244−11.965 −3.204 −0.52 +0.00 +0.000 1.035 ATOM 14 C5 UDP 2 −1.281 −10.760−3.792 −0.21 −0.03 −0.050 1.035 ATOM 15 O21 UDP 2 −3.737 −8.578 −6.112−0.18 −0.65 −0.537 1.035 ATOM 16 H21 UDP 2 −4.386 −9.217 −5.630 +0.07+0.49 +0.424 1.035 ATOM 17 O23 UDP 2 −2.234 −6.688 −6.976 −0.20 −0.17−0.537 1.035 ATOM 18 H23 UDP 2 −2.566 −5.721 −7.089 −0.10 −0.13 +0.4241.035 ATOM 19 C25 UDP 2 −0.060 −6.484 −4.022 −0.26 +0.04 +0.113 1.035ATOM 20 O28 UDP 2 0.829 −5.433 −4.352 +0.10 −0.16 −0.368 1.035 ATOM 21P39 UDP 2 0.889 −3.903 −3.970 −0.23 +1.18 +1.210 1.035 ATOM 22 O30 UDP 2−0.469 −3.498 −3.507 −0.24 −1.30 −0.850 1.035 ATOM 23 O31 UDP 2 2.045−3.688 −3.046 +0.11 −0.64 −0.850 1.035 ATOM 24 O32 UDP 2 1.131 −3.382−5.457 −0.19 −0.52 −0.510 1.035 ATOM 25 P33 UDP 2 1.593 −1.976 −6.060−0.61 +1.70 +1.210 1.035 ATOM 26 O36 UDP 2 0.657 −1.051 −5.368 −0.75−2.32 −0.850 1.035 ATOM 27 O35 UDP 2 1.711 −1.951 −7.541 −0.17 −0.29−0.255 1.035 ATOM 28 O34 UDP 2 3.111 −1.782 −5.541 −0.12 −1.03 −0.8501.035 TER ENDMDL MODEL 49 USER Run = 49 USER Cluster Rank = 2 USERNumber of conformations in this cluster = 15 USER USER RMSD fromreference structure = 1.011 A USER USER Estimated Free Energy of Binding= −9.03 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+2.42e−07 [Temperature = 298.15 K] USER USER Final Docked Energy =−12.05 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −11.52 kcal/mol USER (2) Final Internal Energy of Ligand = −0.53kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.133363 −8.081972−5.142666 USER NEWDPF quat0 0.357796 −0.710427 −0.606032 0.862853 USERNEWDPF ndihe 8 USER NEWDPF dihe0 23.79 88.05 9.77 −34.73 −1.43 −134.59−34.20 −74.53 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 2−1.222 −9.461 −5.814 −0.46 +0.10 +0.174 1.011 ATOM 2 C1 UDP 2 −2.195−8.388 −5.326 −0.36 +0.07 +0.113 1.011 ATOM 3 C3 UDP 2 −1.474 −7.110−5.814 −0.38 +0.03 +0.113 1.011 ATOM 4 O16 UDP 2 0.046 −8.903 −5.487+0.02 −0.12 −0.227 1.011 ATOM 5 C14 UDP 2 0.007 −7.466 −5.706 −0.39+0.04 +0.113 1.011 ATOM 6 N10 UDP 2 −1.308 −10.738 −5.094 −0.32 +0.03+0.039 1.011 ATOM 7 C11 UDP 2 −1.481 −11.894 −5.803 −0.64 −0.06 −0.0731.011 ATOM 8 O17 UDP 2 −1.565 −11.896 −7.033 −0.25 −0.02 −0.026 1.011ATOM 9 N12 UDP 2 −1.540 −13.055 −5.073 −0.44 −0.20 −0.292 1.011 ATOM 10H12 UDP 2 −1.661 −13.982 −5.632 −0.27 +0.12 +0.393 1.011 ATOM 11 C9 UDP2 −1.460 −13.159 −3.684 −0.65 −0.02 −0.023 1.011 ATOM 12 O18 UDP 2−1.524 −14.283 −3.182 −0.11 −0.02 −0.026 1.011 ATOM 13 C7 UDP 2 −1.287−11.916 −3.001 −0.51 +0.00 +0.000 1.011 ATOM 14 C5 UDP 2 −1.234 −10.776−3.705 −0.16 −0.03 −0.050 1.011 ATOM 15 O21 UDP 2 −3.438 −8.514 −5.977−0.23 −0.60 −0.537 1.011 ATOM 16 H21 UDP 2 −4.143 −8.856 −5.308 +0.07−0.48 +0.424 1.011 ATOM 17 O23 UDP 2 −1.826 −6.930 −7.190 −0.09 −0.11−0.537 1.011 ATOM 18 H23 UDP 2 −1.912 −5.926 −7.394 −0.19 −0.29 +0.4241.011 ATOM 19 C25 UDP 2 0.705 −6.778 −4.532 −0.33 +0.04 +0.113 1.011ATOM 20 O28 UDP 2 1.254 −5.563 −5.007 +0.09 −0.16 −0.368 1.011 ATOM 21P39 UDP 2 1.149 −4.063 −4.526 −0.27 +1.02 +1.210 1.011 ATOM 22 O30 UDP 2−0.136 −3.915 −3.785 −0.22 −0.95 −0.850 1.011 ATOM 23 O31 UDP 2 2.418−3.698 −3.824 +0.09 −0.72 −0.850 1.011 ATOM 24 O32 UDP 2 1.005 −3.443−5.987 −0.08 −0.35 −0.510 1.011 ATOM 25 P33 UDP 2 1.401 −2.028 −6.617−0.62 +1.48 +1.210 1.011 ATOM 26 O36 UDP 2 0.787 −1.099 −5.632 −0.77−2.11 −0.850 1.011 ATOM 27 O35 UDP 2 1.096 −1.892 −8.065 −0.29 −0.24−0.255 1.011 ATOM 28 O34 UDP 2 3.015 −1.982 −6.549 −0.08 −1.10 −0.8501.011 TER ENDMDL MODEL 40 USER Run = 40 USER Cluster Rank = 2 USERNumber of conformations in this cluster = 15 USER USER RMSD fromreference structure = 1.076 A USER USER Estimated Free Energy of Binding= −9.15 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+1.97e−07 [Temperature = 298.15 K] USER USER Final Docked Energy =−12.01 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −11.64 kcal/mol USER (2) Final Internal Energy of Ligand = −0.37kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.312436 −7.878495−5.296677 USER NEWDPF quat0 −0.187984 −0.871430 0.453070 4.743227 USERNEWDPF ndihe 8 USER NEWDPF dihe0 32.74 63.17 −23.72 −27.42 4.98 −121.16−49.13 98.21 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 2 −1.296−9.273 −5.940 −0.46 +0.10 +0.174 1.076 ATOM 2 C1 UDP 2 −2.346 −8.238−5.537 −0.38 +0.07 +0.113 1.076 ATOM 3 C3 UDP 2 −1.655 −6.937 −6.010−0.32 +0.03 +0.113 1.076 ATOM 4 O16 UDP 2 −0.078 −8.650 −5.550 +0.01−0.11 −0.227 1.076 ATOM 5 C14 UDP 2 −0.168 −7.221 −5.804 −0.37 +0.03+0.113 1.076 ATOM 6 N10 UDP 2 −1.369 −10.538 −5.198 −0.31 +0.03 +0.0391.076 ATOM 7 C11 UDP 2 −1.311 −11.719 −5.884 −0.66 −0.06 −0.073 1.076ATOM 8 O17 UDP 2 −1.198 −11.754 −7.111 −0.24 −0.02 −0.026 1.076 ATOM 9N12 UDP 2 −1.369 −12.866 −5.131 −0.47 −0.21 −0.292 1.076 ATOM 10 H12 UDP2 −1.307 −13.812 −5.669 −0.25 +0.19 +0.393 1.076 ATOM 11 C9 UDP 2 −1.502−12.935 −3.745 −0.63 −0.02 −0.023 1.076 ATOM 12 O18 UDP 2 −1.532 −14.049−3.219 −0.12 −0.02 −0.026 1.076 ATOM 13 C7 UDP 2 −1.563 −11.668 −3.087−0.47 +0.00 +0.000 1.076 ATOM 14 C5 UDP 2 −1.512 −10.541 −3.814 −0.33−0.03 −0.050 1.076 ATOM 15 O21 UDP 2 −3.539 −8.435 −6.259 −0.18 −0.66−0.537 1.076 ATOM 16 H21 UDP 2 −4.305 −8.651 −5.606 +0.07 +0.56 +0.4241.076 ATOM 17 O23 UDP 2 −1.929 −6.802 −7.408 −0.09 −0.09 −0.537 1.076ATOM 18 H23 UDP 2 −2.443 −5.927 −7.574 −0.15 −0.05 +0.424 1.076 ATOM 19C25 UDP 2 0.423 −6.478 −4.605 −0.30 +0.04 +0.113 1.076 ATOM 20 O28 UDP 21.240 −5.434 −5.104 +0.09 −0.15 −0.368 1.076 ATOM 21 P39 UDP 2 1.495−3.944 −4.649 −0.30 +1.03 +1.210 1.076 ATOM 22 O30 UDP 2 0.369 −3.544−3.757 −0.24 −1.23 −0.850 1.076 ATOM 23 O31 UDP 2 2.889 −3.840 −4.120+0.07 −0.75 −0.850 1.076 ATOM 24 O32 UDP 2 1.291 −3.306 −6.095 −0.06−0.39 −0.510 1.076 ATOM 25 P33 UDP 2 1.256 −1.799 −6.629 −0.59 +1.62+1.210 1.076 ATOM 26 O36 UDP 2 0.282 −1.189 −5.687 −0.43 −2.37 −0.8501.076 ATOM 27 O35 UDP 2 1.060 −1.671 −8.096 −0.34 −0.27 −0.255 1.076ATOM 28 O34 UDP 2 2.752 −1.239 −6.382 −0.18 −1.24 −0.850 1.076 TERENDMDL MODEL 25 USER Run = 25 USER Cluster Rank = 2 USER Number ofconformations in this cluster = 15 USER USER RMSD from referencestructure = 1.069 A USER USER Estimated Free Energy of Binding = −9.16kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+1.92e−07 [Temperature = 298.15 K] USER USER Final Docked Energy =−11.88 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −11.65 kcal/mol USER (2) Final Internal Energy of Ligand = −0.23kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.156154 −8.058689−5.522049 USER NEWDPF quat0 0.486652 −0.576502 0.656365 −0.562859 USERNEWDPF ndihe 8 USER NEWDPF dihe0 15.11 110.98 9.80 −54.97 11.25 −118.01−24.54 −155.02 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 2−1.252 −9.444 −6.178 −0.49 +0.10 +0.174 1.069 ATOM 2 C1 UDP 2 −2.220−8.370 −5.685 −0.39 +0.07 +0.113 1.069 ATOM 3 C3 UDP 2 −1.511 −7.095−6.198 −0.39 +0.03 +0.113 1.069 ATOM 4 O16 UDP 2 0.020 −8.880 −5.878−0.02 −0.12 −0.227 1.069 ATOM 5 C14 UDP 2 −0.026 −7.446 −6.110 −0.42+0.03 +0.113 1.069 ATOM 6 N10 UDP 2 −1.323 −10.714 −5.443 −0.34 +0.03+0.039 1.069 ATOM 7 C11 UDP 2 −1.241 −11.891 −6.135 −0.63 −0.06 −0.0731.069 ATOM 8 O17 UDP 2 −1.107 −11.917 −7.360 −0.13 −0.02 −0.026 1.069ATOM 9 N12 UDP 2 −1.299 −13.042 −5.390 −0.41 −0.20 −0.292 1.069 ATOM 10H12 UDP 2 −1.218 −13.984 −5.932 −0.18 +0.13 +0.393 1.069 ATOM 11 C9 UDP2 −1.454 −13.121 −4.006 −0.67 −0.02 −0.023 1.069 ATOM 12 O18 UDP 2−1.481 −14.238 −3.487 −0.16 −0.02 −0.026 1.069 ATOM 13 C7 UDP 2 −1.541−11.858 −3.342 −0.51 +0.00 +0.000 1.069 ATOM 14 C5 UDP 2 −1.490 −10.727−4.062 −0.37 −0.03 −0.050 1.069 ATOM 15 O21 UDP 2 −3.473 −8.506 −6.314−0.24 −0.62 −0.537 1.069 ATOM 16 H21 UDP 2 −4.129 −8.977 −5.675 +0.07+0.48 +0.424 1.069 ATOM 17 O23 UDP 2 −1.885 −6.930 −7.569 −0.12 −0.12−0.537 1.069 ATOM 18 H23 UDP 2 −1.613 −5.991 −7.889 −0.25 −0.24 +0.4241.069 ATOM 19 C25 UDP 2 0.689 −6.744 −4.955 −0.34 +0.04 +0.113 1.069ATOM 20 O28 UDP 2 1.030 −5.439 −5.386 +0.08 −0.12 −0.368 1.069 ATOM 21P39 UDP 2 1.085 −4.038 −4.663 −0.27 +1.01 +1.210 1.069 ATOM 22 O30 UDP 2−0.165 −3.890 −3.865 −0.23 −0.99 −0.850 1.069 ATOM 23 O31 UDP 2 2.396−3.919 −3.953 +0.10 −0.70 −0.850 1.069 ATOM 24 O32 UDP 2 0.981 −3.172−5.997 −0.16 −0.43 −0.510 1.069 ATOM 25 P33 UDP 2 1.508 −1.718 −6.400−0.53 +1.76 +1.210 1.069 ATOM 26 O36 UDP 2 1.009 −0.910 −5.257 −0.73−2.06 −0.850 1.069 ATOM 27 O35 UDP 2 1.195 −1.314 −7.796 −0.29 −0.34−0.255 1.069 ATOM 28 O34 UDP 2 3.119 −1.843 −6.380 −0.12 −1.11 −0.8501.069 TER ENDMDL MODEL 46 USER Run = 46 USER Cluster Rank = 2 USERNumber of conformations in this cluster = 15 USER USER RMSD fromreference structure = 0.952 A USER USER Estimated Free Energy of Binding= −9.50 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+1.08e−07 [Temperature = 298.15 K] USER USER Final Docked Energy =−11.86 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −12.00 kcal/mol USER (2) Final Internal Energy of Ligand = +0.14kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.261732 −8.091114−5.113627 USER NEWDPF quat0 0.142848 0.894298 −0.424058 2.522636 USERNEWDPF ndihe 8 USER NEWDPF dihe0 −2.88 93.27 −31.66 −147.50 7.10 −47.4911.15 −142.38 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 2−1.397 −9.468 −5.781 −0.45 +0.10 +0.174 0.952 ATOM 2 C1 UDP 2 −2.334−8.387 −5.244 −0.36 +0.07 +0.113 0.952 ATOM 3 C3 UDP 2 −1.627 −7.115−5.766 −0.39 +0.04 +0.113 0.952 ATOM 4 O16 UDP 2 −0.109 −8.923 −5.518+0.01 −0.12 −0.227 0.952 ATOM 5 C14 UDP 2 −0.145 −7.485 −5.733 −0.39+0.04 +0.113 0.952 ATOM 6 N10 UDP 2 −1.459 −10.745 −5.058 −0.31 +0.03+0.039 0.952 ATOM 7 C11 UDP 2 −1.501 −11.913 −5.769 −0.63 −0.06 −0.0730.952 ATOM 8 O17 UDP 2 −1.487 −11.925 −7.002 −0.24 −0.02 −0.026 0.952ATOM 9 N12 UDP 2 −1.544 −13.072 −5.036 −0.44 −0.20 −0.292 0.952 ATOM 10H12 UDP 2 −1.561 −14.008 −5.594 −0.27 +0.14 +0.393 0.952 ATOM 11 C9 UDP2 −1.569 −13.166 −3.644 −0.63 −0.02 −0.023 0.952 ATOM 12 O18 UDP 2−1.601 −14.289 −3.139 −0.10 −0.02 −0.026 0.952 ATOM 13 C7 UDP 2 −1.530−11.912 −2.960 −0.50 +0.00 +0.000 0.952 ATOM 14 C5 UDP 2 −1.493 −10.773−3.668 −0.32 −0.03 −0.050 0.952 ATOM 15 O21 UDP 2 −3.609 −8.501 −5.832−0.18 −0.63 −0.537 0.952 ATOM 16 H21 UDP 2 −4.156 −9.216 −5.331 +0.08+0.45 +0.424 0.952 ATOM 17 O23 UDP 2 −2.045 −6.930 −7.123 −0.17 −0.16−0.537 0.952 ATOM 18 H23 UDP 2 −2.048 −5.927 −7.347 −0.18 −0.24 +0.4240.952 ATOM 19 C25 UDP 2 0.617 −6.805 −4.595 −0.33 +0.04 +0.113 0.952ATOM 20 O28 UDP 2 0.258 −5.436 −4.592 +0.09 −0.11 −0.368 0.952 ATOM 21P39 UDP 2 1.046 −4.109 −4.259 −0.26 +1.02 +1.210 0.952 ATOM 22 O30 UDP 20.138 −3.230 −3.468 −0.18 −1.48 −0.850 0.952 ATOM 23 O31 UDP 2 2.369−4.475 −3.668 +0.10 −0.63 −0.850 0.952 ATOM 24 O32 UDP 2 1.119 −3.593−5.766 −0.07 −0.37 −0.510 0.952 ATOM 25 P33 UDP 2 1.509 −2.188 −6.421−0.62 +1.45 +1.210 0.952 ATOM 26 O36 UDP 2 0.656 −1.262 −5.632 −0.76−2.17 −0.850 0.952 ATOM 27 O35 UDP 2 1.461 −2.168 −7.906 −0.21 −0.24−0.255 0.952 ATOM 28 O34 UDP 2 3.075 −1.992 −6.076 −0.11 −1.06 −0.8500.952 TER ENDMDL MODEL 9 USER Run = 9 USER Cluster Rank = 2 USER Numberof conformations in this cluster = 15 USER USER RMSD from referencestructure = 1.083 A USER USER Estimated Free Energy of Binding = −9.17kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+1.90e−07 (Temperature = 298.15 K] USER USER Final Docked Energy =−11.52 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −11.66 kcal/mol USER (2) Final Internal Energy of Ligand = +0.14kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.395621 −7.942467−4.768348 USER NEWDPF quat0 −0.734431 −0.655024 −0.177634 −10.594018USER NEWDPF ndihe8 USER NEWDPF dihe0 13.23 100.78 −16.16 174.84 13.07−25.15 17.22 41.37 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 2−1.525 −9.227 −5.600 −0.42 +0.10 +0.174 1.083 ATOM 2 C1 UDP 2 −2.461−8.277 −4.854 −0.33 +0.07 +0.113 1.083 ATOM 3 C3 UDP 2 −1.856 −6.912−5.256 −0.35 +0.04 +0.113 1.083 ATOM 4 O16 UDP 2 −0.245 −8.651 −5.367+0.03 −0.11 −0.227 1.083 ATOM 5 C14 UDP 2 −0.362 −7.202 −5.386 −0.34+0.03 +0.113 1.083 ATOM 6 N10 UDP 2 −1.471 −10.588 −5.051 −0.30 +0.03+0.039 1.083 ATOM 7 C11 UDP 2 −1.397 −11.651 −5.907 −0.65 −0.06 −0.0731.083 ATOM 8 O17 UDP 2 −1.373 −11.501 −7.131 −0.26 −0.02 −0.026 1.083ATOM 9 N12 UDP 2 −1.336 −12.896 −5.331 −0.45 −0.21 −0.292 1.083 ATOM 10H12 UDP 2 −1.260 −13.748 −6.007 −0.24 +0.13 +0.393 1.083 ATOM 11 C9 UDP2 −1.362 −13.173 −3.965 −0.69 −0.02 −0.023 1.083 ATOM 12 O18 UDP 2−1.290 −14.351 −3.610 −0.21 −0.02 −0.026 1.083 ATOM 13 C7 UDP 2 −1.447−12.021 −3.123 −0.52 +0.00 +0.000 1.083 ATOM 14 C5 UDP 2 −1.513 −10.801−3.676 −0.34 −0.03 −0.050 1.083 ATOM 15 O21 UDP 2 −3.774 −8.383 −5.352−0.11 −0.63 −0.537 1.083 ATOM 16 H21 UDP 2 −4.328 −8.994 −4.734 +0.08+0.45 +0.424 1.083 ATOM 17 O23 UDP 2 −2.394 −6.577 −6.540 −0.18 −0.23−0.537 1.083 ATOM 18 H23 UDP 2 −2.342 −5.559 −6.678 −0.05 −0.31 +0.4241.083 ATOM 19 C25 UDP 2 0.462 −6.634 −4.229 −0.30 +0.04 +0.113 1.083ATOM 20 O28 UDP 2 −0.050 −5.350 −3.924 +0.10 −0.14 −0.368 1.083 ATOM 21P39 UDP 2 0.596 −3.911 −3.866 −0.19 +1.24 +1.210 1.083 ATOM 22 O30 UDP 2−0.450 −2.965 −3.382 −0.10 −1.94 −0.850 1.083 ATOM 23 O31 UDP 2 1.881−3.995 −3.105 +0.12 −0.61 −0.850 1.083 ATOM 24 O32 UDP 2 0.775 −3.759−5.442 −0.13 −0.38 −0.510 1.083 ATOM 25 P33 UDP 2 1.412 −2.619 −6.365−0.52 +1.23 +1.210 1.083 ATOM 26 O36 UDP 2 0.726 −1.411 −5.835 −0.75−1.91 −0.850 1.083 ATOM 27 O35 UDP 2 1.384 −2.918 −7.820 −0.13 −0.16−0.255 1.083 ATOM 28 O34 UDP 2 2.985 −2.619 −5.994 −0.04 −0.98 −0.8501.083 TER ENDMDL MODEL 31 USER Run = 31 USER Cluster Rank = 2 USERNumber of conformations in this cluster = 15 USER USER RMSD fromreference structure = 1.021 A USER USER Estimated Free Energy of Binding= −8.83 kcal/mol  [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+3.39e−07   [Temperature = 298.15 K] USER USER Final Docked Energy =−11.29 kcal/mol  [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −11.32 kcal/mol USER (2) Final Internal Energy of Ligand = +0.03kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.208769 −8.028328−5.321952 USER NEWDPF quat0 −0.916013 0.394792 −0.071126 −1.467934 USERNEWDPF ndihe8 USER NEWDPF dihe0 −7.98 118.37 −99.38 −100.30 11.17 −4.82−31.41 −116.74 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 2−1.282 −9.396 −6.018 −0.47 +0.10 +0.174 1.021 ATOM 2 C1 UDP 2 −2.267−8.343 −5.510 −0.38 +0.07 +0.113 1.021 ATOM 3 C3 UDP 2 −1.561 −7.048−5.976 −0.38 +0.03 +0.113 1.021 ATOM 4 O16 UDP 2 −0.021 −8.830 −5.682+0.00 −0.12 −0.227 1.021 ATOM 5 C14 UDP 2 −0.075 −7.390 −5.875 −0.39+0.03 +0.113 1.021 ATOM 6 N10 UDP 2 −1.354 −10.686 −5.321 −0.33 +0.03+0.039 1.021 ATOM 7 C11 UDP 2 −1.253 −11.842 −6.044 −0.66 −0.06 −0.0731.021 ATOM 8 O17 UDP 2 −1.101 −11.833 −7.267 −0.17 −0.02 −0.026 1.021ATOM 9 N12 UDP 2 −1.313 −13.014 −5.333 −0.43 −0.20 −0.292 1.021 ATOM 10H12 UDP 2 −1.217 −13.940 −5.900 −0.20 +0.15 +0.393 1.021 ATOM 11 C9 UDP2 −1.488 −13.133 −3.954 −0.66 −0.02 −0.023 1.021 ATOM 12 O18 UDP 2−1.514 −14.265 −3.467 −0.16 −0.02 −0.026 1.021 ATOM 13 C7 UDP 2 −1.594−11.890 −3.256 −0.51 +0.00 +0.000 1.021 ATOM 14 C5 UDP 2 −1.541 −10.739−3.943 −0.38 −0.03 −0.050 1.021 ATOM 15 O21 UDP 2 −3.509 −8.471 −6.163−0.21 −0.64 −0.537 1.021 ATOM 16 H21 UDP 2 −4.031 −9.262 −5.758 +0.07+0.44 +0.424 1.021 ATOM 17 O23 UDP 2 −1.915 −6.848 −7.348 −0.10 −0.10−0.537 1.021 ATOM 18 H23 UDP 2 −1.537 −5.948 −7.672 −0.23 −0.33 +0.4241.021 ATOM 19 C25 UDP 2 0.616 −6.715 −4.689 −0.32 +0.04 +0.113 1.021ATOM 20 O28 UDP 2 1.094 −5.457 −5.126 +0.09 −0.14 −0.368 1.021 ATOM 21P39 UDP 2 2.523 −4.919 −5.527 −0.36 +0.88 +1.210 1.021 ATOM 22 O30 UDP 23.158 −4.362 −4.299 +0.06 −0.77 −0.850 1.021 ATOM 23 O31 UDP 2 3.246−5.997 −6.271 +0.00 −0.69 −0.850 1.021 ATOM 24 O32 UDP 2 1.988 −3.732−6.446 +0.01 −0.37 −0.510 1.021 ATOM 25 P33 UDP 2 1.793 −2.165 −6.202−0.62 +1.51 +1.210 1.021 ATOM 26 O36 UDP 2 1.032 −2.171 −4.925 −0.38−2.06 −0.850 1.021 ATOM 27 O35 UDP 2 1.275 −1.418 −7.378 −0.33 −0.35−0.255 1.021 ATOM 28 O34 UDP 2 3.288 −1.589 −5.999 −0.16 −1.10 −0.8501.021 TER ENDMDL MODEL 4 USER Run = 4 USER Cluster Rank = 2 USER Numberof conformations in this cluster = 15 USER USER RMSD from referencestructure = 1.074 A USER USER Estimated Free Energy of Binding = −8.77kcal/mol  [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+3.72e−07   [Temperature = 298.15 K] USER USER Final Docked Energy =−11.25 kcal/mol  [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −11.26 kcal/mol USER (2) Final Internal Energy of Ligand = +0.01kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −0.899388 −8.052323−5.406975 USER NEWDPF quat0 −0.333985 0.729098 −0.597386 5.807816 USERNEWDPF ndihe8 USER NEWDPF dihe0 62.50 95.79 −47.55 −29.58 8.74 −99.23−46.88 18.99 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 2 −1.113−9.448 −6.012 −0.49 +0.10 +0.174 1.074 ATOM 2 C1 UDP 2 −1.987 −8.308−5.488 −0.37 +0.06 +0.113 1.074 ATOM 3 C3 UDP 2 −1.248 −7.089 −6.087−0.37 +0.02 +0.113 1.074 ATOM 4 O16 UDP 2 0.204 −8.947 −5.816 −0.03−0.12 −0.227 1.074 ATOM 5 C14 UDP 2 0.218 −7.519 −6.089 −0.43 +0.04+0.113 1.074 ATOM 6 N10 UDP 2 −1.201 −10.692 −5.236 −0.33 +0.03 +0.0391.074 ATOM 7 C11 UDP 2 −1.282 −11.886 −5.895 −0.66 −0.06 −0.073 1.074ATOM 8 O17 UDP 2 −1.281 −11.950 −7.127 −0.20 −0.02 −0.026 1.074 ATOM 9N12 UDP 2 −1.347 −13.012 −5.114 −0.48 −0.21 −0.292 1.074 ATOM 10 H12 UDP2 −1.395 −13.970 −5.632 −0.26 +0.17 +0.393 1.074 ATOM 11 C9 UDP 2 −1.359−13.047 −3.719 −0.66 −0.02 −0.023 1.074 ATOM 12 O18 UDP 2 −1.415 −14.147−3.167 −0.11 −0.02 −0.026 1.074 ATOM 13 C7 UDP 2 −1.279 −11.767 −3.089−0.47 −0.00 +0.000 1.074 ATOM 14 C5 UDP 2 −1.220 −10.660 −3.844 −0.18−0.03 −0.050 1.074 ATOM 15 O21 UDP 2 −3.285 −8.392 −6.027 −0.24 −0.60−0.537 1.074 ATOM 16 H21 UDP 2 −3.966 −8.030 −5.343 +0.08 +0.62 +0.4241.074 ATOM 17 O23 UDP 2 −1.707 −6.941 −7.434 −0.08 −0.09 −0.537 1.074ATOM 18 H23 UDP 2 −1.638 −5.954 −7.714 −0.23 −0.30 +0.424 1.074 ATOM 19O25 UDP 2 1.047 −6.826 −5.006 −0.37 +0.04 +0.113 1.074 ATOM 20 O28 UDP 21.843 −5.839 −5.636 +0.07 −0.18 −0.368 1.074 ATOM 21 P39 UDP 2 2.633−4.580 −5.104 −0.35 +0.96 +1.210 1.074 ATOM 22 O30 UDP 2 2.058 −4.212−3.779 +0.11 −0.65 −0.850 1.074 ATOM 23 O31 UDP 2 4.098 −4.868 −5.184−0.03 −1.02 −0.850 1.074 ATOM 24 O32 UDP 2 2.098 −3.580 −6.223 +0.02−0.41 −0.510 1.074 ATOM 25 P33 UDP 2 1.843 −2.001 −6.246 −0.63 +1.57+1.210 1.074 ATOM 26 O36 UDP 2 1.032 −1.829 −5.012 −0.48 −2.10 −0.8501.074 ATOM 27 O35 UDP 2 1.350 −1.476 −7.546 −0.29 −0.33 −0.255 1.074ATOM 28 O34 UDP 2 3.310 −1.344 −6.088 −0.15 −1.13 −0.850 1.074 TERENDMDL MODEL 15 USER Run = 15 USER Cluster Rank = 2 USER Number ofconformations in this cluster = 15 USER USER RMSD from referencestructure = 1.183 A USER USER Estimated Free Energy of Binding = −8.34kcal/mol  [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+7.73e−07   [Temperature = 298.15 K] USER USER Final Docked Energy =−11.22 kcal/mol  [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −10.83 kcal/mol USER (2) Final Internal Energy of Ligand = −0.39kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWPDF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.166887 −8.068167−5.148550 USER NEWDPF quat0 −0.504662 −0.722276 0.472898 −0.546298 USERNEWDPF ndihe8 USER NEWDPF dihe0 19.41 109.97 23.82 −21.43 4.01 −150.51−49.03 176.96 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 2−1.261 −9.448 −5.818 −0.46 +0.10 +0.174 1.183 ATOM 2 C1 UDP 2 −2.230−8.380 −5.313 −0.36 +0.07 +0.113 1.183 ATOM 3 C3 UDP 2 −1.524 −7.098−5.814 −0.38 +0.03 +0.113 1.183 ATOM 4 O16 UDP 2 0.010 −8.884 −5.514+0.02 −0.12 −0.227 1.183 ATOM 5 C14 UDP 2 −0.039 −7.447 −5.732 −0.39+0.04 +0.113 1.183 ATOM 6 N10 UDP 2 −1.328 −10.725 −5.095 −0.32 +0.03+0.039 1.183 ATOM 7 C11 UDP 2 −1.395 −11.891 −5.806 −0.65 −0.06 −0.0731.183 ATOM 8 O17 UDP 2 −1.399 −11.902 −7.039 −0.24 −0.02 −0.026 1.183ATOM 9 N12 UDP 2 −1.442 −13.050 −5.073 −0.46 −0.20 −0.292 1.183 ATOM 10H12 UDP 2 −1.479 −13.985 −5.632 −0.27 +0.15 +0.393 1.183 ATOM 11 C9 UDP2 −1.448 −13.146 −3.681 −0.65 −0.02 −0.023 1.183 ATOM 12 O18 UDP 2−1.487 −14.269 −3.177 −0.11 −0.02 −0.026 1.183 ATOM 13 C7 UDP 2 −1.384−11.893 −2.997 −0.50 +0.00 +0.000 1.183 ATOM 14 C5 UDP 2 −1.343 −10.753−3.704 −0.23 −0.03 −0.050 1.183 ATOM 15 O21 UDP 2 −3.483 −8.512 −5.942−0.22 −0.61 −0.537 1.183 ATOM 16 H21 UDP 2 −4.158 −8.925 −5.282 +0.07+0.47 +0.424 1.183 ATOM 17 O23 UDP 2 −1.901 −6.921 −7.184 −0.11 −0.12−0.537 1.183 ATOM 18 H23 UDP 2 −1.646 −5.973 −7.490 −0.22 −0.34 +0.4241.183 ATOM 19 C25 UDP 2 0.676 −6.755 −4.571 −0.33 +0.04 +0.113 1.183ATOM 20 O28 UDP 2 1.493 −5.734 −5.113 +0.09 −0.17 −0.368 1.183 ATOM 21P39 UDP 2 1.440 −4.158 −5.055 −0.30 +0.88 +1.210 1.183 ATOM 22 O30 UDP 20.110 −3.769 −4.506 −0.25 −1.13 −0.850 1.183 ATOM 23 O31 UDP 2 2.666−3.666 −4.353 +0.08 −0.77 −0.850 1.183 ATOM 24 O32 UDP 2 1.458 −3.945−6.634 +0.02 −0.23 −0.510 1.183 ATOM 25 P33 UDP 2 2.229 −2.922 −7.591−0.53 +1.10 +1.210 1.183 ATOM 26 O36 UDP 2 1.918 −1.628 −6.929 −0.23−1.19 −0.850 1.183 ATOM 27 O35 UDP 2 1.955 −3.108 −9.039 −0.13 −0.18−0.255 1.183 ATOM 28 O34 UDP 2 3.790 −3.308 −7.434 −0.23 −1.26 −0.8501.183 TER ENDMDL MODEL 35 USER Run = 35 USER Cluster Rank = 2 USERNumber of conformations in this cluster = 15 USER USER RMSD fromreference structure = 1.006 A USER USER Estimated Free Energy of Binding= −8.67 kcal/mol  [= (1) + (3)] USER USER Estimated Inhibition Constant,Ki = +4.43e−07   [Temperature = 298.15 K] USER USER Final Docked Energy= −11.19 kcal/mol  [= (1) + (2)] USER USER (1) Final IntermolecularEnergy = −11.16 kcal/mol USER (2) Final Internal Energy of Ligand =−0.03 kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USERUSER DPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.396748 −8.114173−5.430786 USER NEWDPF quat0 0.587115 −0.641976 −0.493116 −4.067627 USERNEWDPF ndihe8 USER NEWDPF dihe0 54.84 112.56 3.96 −111.74 3.92 −86.87−1.81 133.94 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 2 −1.460−9.526 −6.032 −0.48 +0.11 +0.174 1.006 ATOM 2 C1 UDP 2 −2.452 −8.474−5.538 −0.38 +0.08 +0.113 1.006 ATOM 3 C3 UDP 2 −1.818 −7.191 −6.125−0.41 +0.04 +0.113 1.006 ATOM 4 O16 UDP 2 −0.202 −8.900 −5.805 +0.00−0.12 −0.227 1.006 ATOM 5 C14 UDP 2 −0.318 −7.478 −6.086 −0.41 +0.03+0.113 1.006 ATOM 6 N10 UDP 2 −1.448 −10.770 −5.250 −0.32 +0.03 +0.0391.006 ATOM 7 C11 UDP 2 −1.496 −11.969 −5.904 −0.63 −0.06 −0.073 1.006ATOM 8 O17 UDP 2 −1.547 −12.039 −7.134 −0.21 −0.02 −0.026 1.006 ATOM 9N12 UDP 2 −1.468 −13.094 −5.118 −0.44 −0.20 −0.292 1.006 ATOM 10 H12 UDP2 −1.489 −14.055 −5.632 −0.27 +0.15 +0.393 1.006 ATOM 11 C9 UDP 2 −1.416−13.124 −3.724 −0.66 −0.02 −0.023 1.006 ATOM 12 O18 UDP 2 −1.390 −14.223−3.168 −0.11 −0.02 −0.026 1.006 ATOM 13 C7 UDP 2 −1.375 −11.839 −3.101−0.49 +0.00 +0.000 1.006 ATOM 14 C5 UDP 2 −1.407 −10.733 −3.860 −0.30−0.03 −0.050 1.006 ATOM 15 O21 UDP 2 −3.722 −8.684 −6.111 −0.19 −0.62−0.537 1.006 ATOM 16 H21 UDP 2 −4.451 −8.509 −5.404 +0.07 +0.58 +0.4241.006 ATOM 17 O23 UDP 2 −2.253 −7.093 −7.486 −0.25 −0.24 −0.537 1.006ATOM 18 H23 UDP 2 −2.010 −6.166 −7.858 −0.21 −0.07 +0.424 1.006 ATOM 19C25 UDP 2 0.412 −6.705 −4.987 −0.32 +0.03 +0.113 1.006 ATOM 20 O28 UDP 20.218 −5.324 −5.229 +0.12 −0.04 −0.368 1.006 ATOM 21 P39 UDP 2 0.614−4.018 −4.436 −0.20 +1.14 +1.210 1.006 ATOM 22 O30 UDP 2 −0.609 −3.519−3.745 −0.24 −1.41 −0.850 1.006 ATOM 23 O31 UDP 2 1.824 −4.311 −3.608+0.12 −0.61 −0.850 1.006 ATOM 24 O32 UDP 2 0.902 −3.133 −5.730 −0.24−0.55 −0.510 1.006 ATOM 25 P33 UDP 2 1.783 −1.824 −5.984 −0.64 +1.73+1.210 1.006 ATOM 26 O36 UDP 2 1.298 −0.941 −4.891 −0.73 −1.72 −0.8501.006 ATOM 27 O35 UDP 2 1.781 −1.344 −7.390 −0.06 −0.39 −0.255 1.006ATOM 28 O34 UDP 2 3.308 −2.296 −5.733 −0.07 −1.02 −0.850 1.006 TERENDMDL MODEL 27 USER Run = 27 USER Cluster Rank = 2 USER Number ofconformations in this cluster = 15 USER USER RMSD from referencestructure = 0.990 A USER USER Estimated Free Energy of Binding = −8.57kcal/mol  [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+5.23e−07   [Temperature = 298.15 K] USER USER Final Docked Energy =−11.01 kcal/mol  [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −11.06 kcal/mol USER (2) Final Internal Energy of Ligand = +0.05kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.188063 −8.021883−5.111572 USER NEWDPF quat0 0.342713 −0.664948 −0.663620 1.279332 USERNEWDPF ndihe8 USER NEWDPF dihe0 23.90 111.73 −116.30 −138.88 8.77−105.59 3.54 3.95 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 2−1.282 −9.398 −5.786 −0.45 +0.10 +0.174 0.990 ATOM 2 C1 UDP 2 −2.251−8.322 −5.300 −0.36 +0.07 +0.113 0.990 ATOM 3 C3 UDP 2 −1.521 −7.047−5.782 −0.38 +0.03 +0.113 0.990 ATOM 4 O16 UDP 2 −0.012 −8.849 −5.453+0.02 −0.12 −0.227 0.990 ATOM 5 C14 UDP 2 −0.041 −7.411 −5.669 −0.38+0.04 +0.113 0.990 ATOM 6 N10 UDP 2 −1.378 −10.677 −5.069 −0.31 +0.03+0.039 0.990 ATOM 7 C11 UDP 2 −1.343 −11.845 −5.779 −0.65 −0.06 −0.0730.990 ATOM 8 O17 UDP 2 −1.230 −11.856 −7.007 −0.24 −0.02 −0.026 0.990ATOM 9 N12 UDP 2 −1.423 −13.005 −5.050 −0.47 −0.21 −0.292 0.990 ATOM 10H12 UDP 2 −1.379 −13.941 −5.607 −0.26 +0.18 +0.393 0.990 ATOM 11 C9 UDP2 −1.557 −13.099 −3.665 −0.63 −0.02 −0.023 0.990 ATOM 12 O18 UDP 2−1.609 −14.223 −3.162 −0.10 −0.02 −0.026 0.990 ATOM 13 C7 UDP 2 −1.595−11.845 −2.982 −0.49 +0.00 +0.000 0.990 ATOM 14 C5 UDP 2 −1.522 −10.705−3.686 −0.34 −0.03 −0.050 0.990 ATOM 15 O21 UDP 2 −3.491 −8.439 −5.956−0.21 −0.64 −0.537 0.990 ATOM 16 H21 UDP 2 −4.202 −8.777 −5.291 +0.07+0.49 +0.424 0.990 ATOM 17 O23 UDP 2 −1.866 −6.862 −7.159 −0.08 −0.10−0.537 0.990 ATOM 18 H23 UDP 2 −1.568 −5.926 −7.465 −0.21 −0.39 +0.4240.990 ATOM 19 C25 UDP 2 0.655 −6.730 −4.490 −0.32 +0.04 +0.113 0.990ATOM 20 O28 UDP 2 0.437 −5.336 −4.607 +0.09 −0.13 −0.368 0.990 ATOM 21P39 UDP 2 0.444 −4.147 −3.569 −0.23 +1.01 +1.210 0.990 ATOM 22 O30 UDP 2−0.817 −3.374 −3.757 −0.23 −1.59 −0.850 0.990 ATOM 23 O31 UDP 2 0.739−4.700 −2.211 +0.16 −0.39 −0.850 0.990 ATOM 24 O32 UDP 2 1.661 −3.366−4.238 −0.01 −0.54 −0.510 0.990 ATOM 25 P33 UDP 2 1.764 −2.353 −5.471−0.52 +1.61 +1.210 0.990 ATOM 26 O36 UDP 2 1.038 −3.113 −6.522 −0.06−0.54 −0.850 0.990 ATOM 27 O35 UDP 2 3.132 −1.837 −5.731 −0.12 −0.31−0.255 0.990 ATOM 28 O34 UDP 2 0.934 −1.047 −5.003 −0.74 −2.12 −0.8500.990 TER ENDMDL MODEL 21 USER Run = 21 USER Cluster Rank = 3 USERNumber of conformations in this cluster = 1 USER USER RMSD fromreference structure = 2.539 A USER USER Estimated Free Energy of Binding= −10.43 kcal/mol  [= (1) + (3)] USER Estimated Inhibition Constant, Ki= +2.27e−08   [Temperature = 298.15 K] USER USER Final Docked Energy =−12.55 kcal/mol  [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −12.92 kcal/mol USER (2) Final Internal Energy of Ligand = +0.37kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 1.647507 −6.281227−6.685684 USER NEWDPF quat0 −0.076797 −0.823729 −0.561758 40.378962 USERNEWDPF ndihe8 USER NEWDPF dihe0 43.50 29.10 −4.82 148.96 178.20 −175.22−31.58 155.47 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 3 1.407−7.635 −7.369 −0.45 +0.08 +0.174 2.539 ATOM 2 C1 UDP 3 0.807 −6.231−7.424 −0.40 +0.02 +0.113 2.539 ATOM 3 C3 UDP 3 2.093 −5.373 −7.385−0.51 +0.06 +0.113 2.539 ATOM 4 O16 UDP 3 2.427 −7.500 −6.387 −0.05−0.12 −0.227 2.539 ATOM 5 C14 UDP 3 3.048 −6.192 −6.519 −0.52 +0.08+0.113 2.539 ATOM 6 N10 UDP 3 0.492 −8.672 −6.874 −0.40 +0.02 +0.0392.539 ATOM 7 C11 UDP 3 −0.131 −8.492 −5.670 −0.44 −0.03 −0.073 2.539ATOM 8 O17 UDP 3 0.051 −7.482 −4.988 +0.06 −0.01 −0.026 2.539 ATOM 9 N12UDP 3 −0.984 −9.490 −5.270 −0.25 −0.17 −0.292 2.539 ATOM 10 H12 UDP 3−1.498 −9.347 −4.319 +0.09 +0.21 +0.393 2.539 ATOM 11 C9 UDP 3 −1.255−10.670 −5.963 −0.59 −0.02 −0.023 2.539 ATOM 12 O18 UDP 3 −2.055 −11.464−5.466 −0.25 −0.02 −0.026 2.539 ATOM 13 C7 UDP 3 −0.568 −10.801 −7.209−0.75 +0.00 +0.000 2.539 ATOM 14 C5 UDP 3 0.271 −9.834 −7.607 −0.76−0.04 −0.050 2.539 ATOM 15 O21 UDP 3 0.134 −6.028 −8.645 −0.10 −0.03−0.537 2.539 ATOM 16 H21 UDP 3 −0.814 −5.670 −8.460 −0.27 −0.23 +0.4242.539 ATOM 17 O23 UDP 3 2.595 −5.308 −8.724 −0.12 −0.38 −0.537 2.539ATOM 18 H23 UDP 3 2.131 −4.541 −9.228 +0.06 +0.26 +0.424 2.539 ATOM 19C25 UDP 3 3.243 −5.605 −5.120 −0.47 +0.09 +0.113 2.539 ATOM 20 O28 UDP 34.328 −4.698 −5.179 −0.06 −0.48 −0.368 2.539 ATOM 21 P39 UDP 3 4.443−3.166 −5.541 −0.59 +1.89 +1.210 2.539 ATOM 22 O30 UDP 3 5.699 −2.648−4.927 −0.35 −1.75 −0.850 2.539 ATOM 23 O31 UDP 3 4.260 −3.010 −7.017−0.26 −1.57 −0.850 2.539 ATOM 24 O32 UDP 3 3.188 −2.708 −4.672 +0.01−0.53 −0.510 2.539 ATOM 25 P33 UDP 3 2.329 −1.361 −4.619 −0.62 +1.48+1.210 2.539 ATOM 26 O36 UDP 3 3.406 −0.344 −4.491 −0.19 −0.80 −0.8502.539 ATOM 27 O35 UDP 3 1.203 −1.386 −3.649 −0.31 −0.41 −0.255 2.539ATOM 28 O34 UDP 3 1.603 −1.277 −6.061 −0.51 −1.53 −0.850 2.539 TERENDMDL MODEL 6 USER Run = 6 USER Cluster Rank = 4 USER Number ofconformations in this cluster = 1 USER USER RMSD from referencestructure = 2.779 A USER USER Estimated Free Energy of Binding = −9.74kcal/mol  [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+7.20e−08   [Temperature = 298.15 K] USER USER Final Docked Energy =−12.08 kcal/mol  [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −12.23 kcal/mol USER (2) Final Internal Energy of Ligand = +0.15kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 0.701191 −7.302628−6.976651 USER NEWDPF quat0 0.590050 0.790148 0.165852 −159.3851956 USERNEWDPF ndihe8 USER NEWDPF dihe0 28.94 37.56 35.34 133.90 −30.75 −33.691.16 39.08 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 4 −0.547−8.056 −6.494 −0.47 +0.07 +0.174 2.779 ATOM 2 C1 UDP 4 0.690 −8.363−7.337 −0.65 +0.06 +0.113 2.779 ATOM 3 C3 UDP 4 1.782 −7.651 −6.505−0.51 +0.05 +0.113 2.779 ATOM 4 O16 UDP 4 −0.358 −6.688 −6.149 +0.07−0.01 −0.227 2.779 ATOM 5 C14 UDP 4 1.056 −6.447 −5.909 −0.38 +0.04+0.113 2.779 ATOM 6 N10 UDP 4 −1.819 −8.124 −7.226 −0.34 +0.02 +0.0392.779 ATOM 7 C11 UDP 4 −2.570 −9.263 −7.154 −0.59 −0.05 −0.073 2.779ATOM 8 O17 UDP 4 −2.212 −10.238 −6.489 −0.07 −0.02 −0.026 2.779 ATOM 9N12 UDP 4 −3.754 −9.259 −7.849 −0.52 −0.21 −0.292 2.779 ATOM 10 H12 UDP4 4.367 −10.158 −7.784 +0.13 +0.32 +0.393 2.779 ATOM 11 C9 UDP 4 −4.245−8.214 −8.632 −0.92 −0.02 −0.023 2.779 ATOM 12 O18 UDP 4 −5.334 −8.368−9.188 −0.45 −0.02 −0.026 2.779 ATOM 13 C7 UDP 4 −3.411 −7.055 −8.672−0.57 +0.00 +0.000 2.779 ATOM 14 C5 UDP 4 −2.250 −7.051 −8.000 −0.58−0.02 −0.050 2.779 ATOM 15 O21 UDP 4 0.937 −9.749 −7.365 −0.20 −0.39−0.537 2.779 ATOM 16 H21 UDP 4 0.812 −10.102 −8.325 +0.01 +0.43 +0.4242.779 ATOM 17 O23 UDP 4 2.162 −8.550 −5.458 +0.05 −0.27 −0.537 2.779ATOM 18 H23 UDP 4 2.979 −9.099 −5.756 −0.07 +0.03 +0.424 2.779 ATOM 19C25 UDP 4 1.442 −5.125 −6.574 −0.33 +0.03 +0.113 2.779 ATOM 20 O28 UDP 42.845 −4.979 −6.465 +0.04 −0.29 −0.368 2.779 ATOM 21 P39 UDP 4 3.781−3.797 −5.998 −0.52 +1.56 +1.210 2.779 ATOM 22 O30 UDP 4 4.930 −4.392−5.259 −0.09 −1.45 −0.850 2.779 ATOM 23 O31 UDP 4 4.073 −2.926 −7.178−0.28 −1.44 −0.850 2.779 ATOM 24 O32 UDP 4 2.738 −3.175 −4.965 +0.05−0.51 −0.510 2.779 ATOM 25 P33 UDP 4 2.122 −1.711 −4.782 −0.58 +1.60+1.210 2.779 ATOM 26 O36 UDP 4 3.357 −0.883 −4.784 −0.19 −0.91 −0.8502.779 ATOM 27 O35 UDP 4 1.141 −1.590 −3.673 −0.31 −0.44 −0.255 2.779ATOM 28 O34 UDP 4 1.241 −1.464 −6.114 −0.62 −1.51 −0.850 2.779 TERENDMDL MODEL 50 USER Run = 50 USER Cluster Rank = 50 USER Number ofconformations in this cluster = 1 USER USER RMSD from referencestructure = 2.809 A USER USER Estimated Free Energy of Binding = −9.46kcal/mol  [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+1.17e−07   [Temperature = 298.15 K] USER USER Final Docked Energy =−12.07 kcal/mol  [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −11.95 kcal/mol USER (2) Final Internal Energy of Ligand = −0.12kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 2.180910 −5.980346−6.489515 USER NEWDPF quat0 0.302605 0.855562 0.420053 −85.787078 USERNEWDPF ndihe8 USER NEWDPF dihe0 13.75 14.76 57.22 −179.75 −2.85 −156.78−10.65 93.61 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 5 1.744−7.426 −6.770 −0.49 +0.08 +0.174 2.809 ATOM 2 C1 UDP 5 1.929 −6.137−7.570 −0.54 +0.06 +0.113 2.809 ATOM 3 C3 UDP 5 3.255 −5.618 −6.966−0.54 +0.10 +0.113 2.809 ATOM 4 O16 UDP 5 2.093 −7.027 −5.450 −0.02−0.12 −0.227 2.809 ATOM 5 C14 UDP 5 3.196 −6.082 −5.511 −0.51 +0.09+0.113 2.809 ATOM 6 N10 UDP 5 0.359 −7.909 −6.703 −0.33 +0.02 +0.0392.809 ATOM 7 C11 UDP 5 0.078 −9.188 −7.097 −0.67 −0.04 −0.073 2.809 ATOM8 O17 UDP 5 0.956 −9.950 −7.508 −0.20 −0.02 −0.026 2.809 ATOM 9 N12 UDP5 −1.232 −9.584 −6.997 −0.33 −0.18 −0.292 2.809 ATOM 10 H12 UDP 5 −1.462−10.607 −7.294 +0.07 +0.27 +0.393 2.809 ATOM 11 C9 UDP 5 −2.297 −8.801−6.552 −0.49 −0.02 −0.023 2.809 ATOM 12 O18 UDP 5 −3.418 −9.312 −6.515−0.11 −0.02 −0.026 2.809 ATOM 13 C7 UDP 5 −1.940 −7.474 −6.160 −0.44+0.00 +0.000 2.809 ATOM 14 C5 UDP 5 −0.663 −7.075 −6.260 −0.37 −0.01−0.050 2.809 ATOM 15 O21 UDP 5 2.107 −6.423 −8.937 −0.09 −0.37 −0.5372.809 ATOM 16 H21 UDP 5 1.217 −6.286 −9.436 +0.04 +0.23 +0.424 2.809ATOM 17 O23 UDP 5 4.318 −6.297 −7.643 +0.08 −0.59 −0.537 2.809 ATOM 18H23 UDP 5 4.388 −5.948 −8.608 +0.01 +0.45 +0.424 2.809 ATOM 19 C25 UDP 52.914 −4.943 −4.530 −0.38 +0.09 +0.113 2.809 ATOM 20 O28 UDP 5 4.049−4.097 −4.512 −0.04 −0.43 −0.368 2.809 ATOM 21 P39 UDP 5 4.348 −2.670−5.117 −0.66 +1.67 +1.210 2.809 ATOM 22 O30 UDP 5 5.806 −2.405 −4.954−0.34 −1.78 −0.850 2.809 ATOM 23 O31 UDP 5 3.766 −2.603 −6.492 −0.13−1.20 −0.850 2.809 ATOM 24 O32 UDP 5 3.525 −1.861 −4.016 −0.05 −0.46−0.510 2.809 ATOM 25 P33 UDP 5 2.098 −1.141 −4.029 −0.59 +1.34 +1.2102.809 ATOM 26 O36 UDP 5 2.213 −0.310 −5.257 −0.15 −1.48 −0.850 2.809ATOM 27 O35 UDP 5 1.712 −0.517 −2.737 −0.03 −0.15 −0.255 2.809 ATOM 28O34 UDP 5 1.032 −2.339 −4.221 −0.30 −1.93 −0.850 2.809 TER ENDMDL MODEL2 USER Run = 2 USER Cluster Rank = 2 USER Number of conformations inthis cluster = 1 USER USER RMSD from reference structure = 2.094 A USERUSER Estimated Free Energy of Binding = −9.35 kcal/mol  [= (1) + (3)]USER Estimated Inhibition Constant, Ki = +1.39e−07   [Temperature =298.15 K] USER USER Final Docked Energy = −11.99 kcal/mol  [= (1) + (2)]USER USER (1) Final Intermolecular Energy = −11.84 kcal/mol USER (2)Final Internal Energy of Ligand = −0.14 kcal/mol USER (3) Torsional FreeEnergy = +2.49 kcal/mol USER USER USER DPF = ligand_3.dpf USER NEWDPFmove ligand.pdbq USER NEWDPF about −1.222000 −8.102000 −5.172000 USERNEWDPF tran0 0.210183 −7.499820 −6.214437 USER NEWDPF quat0 −0.2203550.763463 0.607097 −21.532182 USER NEWDPF ndihe8 USER NEWDPF dihe0 70.5360.05 53.56 −28.78 −2.13 −55.53 −41.01 −66.06 USER USER Rank x y z vdWElec q RMS ATOM 1 C19 UDP 6 0.033 −8.791 −7.027 −0.61 +0.09 +0.174 2.094ATOM 2 C1 UDP 6 −0.798 −7.550 −6.700 −0.47 +0.03 +0.113 2.094 ATOM 3 C3UDP 6 0.275 −6.447 −6.845 −0.13 +0.00 +0.113 2.094 ATOM 4 O16 UDP 61.245 −8.549 −6.323 −0.10 −0.11 −0.227 2.094 ATOM 5 O14 UDP 6 1.563−7.132 −6.392 −0.51 +0.05 +0.113 2.094 ATOM 6 N1O UDP 6 −0.510 −10.047−6.494 −0.40 +0.03 +0.039 2.094 ATOM 7 C11 UDP 6 −0.724 −11.096 −7.344−0.65 −0.07 −0.073 2.094 ATOM 8 O17 UDP 6 −0.472 −11.019 −8.549 −0.42−0.03 −0.026 2.094 ATOM 9 N12 UDP 6 −1.218 −12.247 −6.782 −0.10 −0.23−0.292 2.094 ATOM 10 H12 UDP 6 −1.376 −13.093 −7.450 −0.10 +0.00 +0.3932.094 ATOM 11 C9 UDP 6 −1.539 −12.435 −5.437 −0.57 −0.02 −0.023 2.094ATOM 12 O18 UDP 6 −1.968 −13.536 −5.091 +0.10 −0.02 −0.026 2.094 ATOM 13C7 UDP 6 −1.299 −11.300 −4.602 −0.50 +0.00 +0.000 2.094 ATOM 14 C5 UDP 6−0.820 −10.169 −5.143 −0.30 −0.03 −0.050 2.094 ATOM 15 O21 UDP 6 −1.809−7.364 −7.663 −0.13 −0.19 −0.537 2.094 ATOM 16 H21 UDP 6 −2.576 −6.812−7.254 +0.01 +0.25 +0.424 2.094 ATOM 17 O23 UDP 6 0.365 −6.129 −8.2380.06 −0.03 −0.537 2.094 ATOM 18 H23 UDP 6 0.079 −5.153 −8.387 0.18 −0.19+0.424 2.094 ATOM 19 C25 UDP 6 2.032 −6.673 −5.010 −0.43 +0.06 +0.1132.094 ATOM 20 O28 UDP 6 3.044 −5.701 −5.197 +0.05 −0.29 −0.368 2.094ATOM 21 P39 UDP 6 4.270 −5.230 −4.322 −0.61 +1.41 +1.210 2.094 ATOM 22O30 UDP 6 4.013 −5.652 −2.916 −0.19 −0.95 −0.850 2.094 ATOM 23 O31 UDP 65.531 −5.692 −4.980 +0.35 −1.45 −0.850 2.094 ATOM 24 O32 UDP 6 3.981−3.670 −4.480 −0.03 −0.59 −0.510 2.094 ATOM 25 P33 UDP 6 4.704 −2.502−5.297 −0.66 +1.91 +1.210 2.094 ATOM 26 O36 UDP 6 6.116 −2.693 −4.873−0.44 −2.01 −0.850 2.094 ATOM 27 O35 UDP 6 4.058 −1.170 −5.169 −0.13−0.31 −0.255 2.094 ATOM 28 O34 UDP 6 4.493 −2.893 −6.851 −0.20 −1.73−0.850 2.094 TER ENDMDL MODEL 42 USER Run = 42 USER Cluster Rank = 7USER Number of conformations in this cluster = 7 USER USER RMSD fromreference structure = 1.403 A USER USER Estimated Free Energy of Binding= −9.01 kcal/mol  [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+2.48e−07   [Temperature = 298.15 K] USER USER Final Docked Energy =−11.81 kcal/mol  [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −11.50 kcal/mol USER (2) Final Internal Energy of Ligand = −0.30kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.002207 −8.061057−5.538286 USER NEWDPF quat0 −0.361604 0.832154 −0.420432 8.389416 USERNEWDPF ndihe8 USER NEWDPF dihe0 7.07 72.36 21.51 15.45 7.25 −64.77−81.28 150.62 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 7−1.246 −9.467 −6.107 −0.49 +0.10 +0.174 1.403 ATOM 2 C1 UDP 7 −2.093−8.317 −5.562 −0.38 +0.07 +0.113 1.403 ATOM 3 C3 UDP 7 −1.383 −7.109−6.217 −0.38 +0.03 +0.113 1.403 ATOM 4 O16 UDP 7 0.079 −8.964 −5.984−0.04 −0.12 −0.227 1.403 ATOM 5 C14 UDP 7 0.081 −7.541 −6.283 −0.45+0.04 +0.113 1.403 ATOM 6 N10 UDP 7 −1.297 −10.696 −5.306 −0.33 +0.03+0.039 1.403 ATOM 7 C11 UDP 7 −1.441 −11.900 −5.938 −0.64 −0.06 −0.0731.403 ATOM 8 O17 UDP 7 −1.528 −11.984 −7.165 −0.22 −0.02 −0.026 1.403ATOM 9 N12 UDP 7 −1.468 −13.012 −5.135 −0.45 −0.20 −0.292 1.403 ATOM 10H12 UDP 7 −1.566 −13.977 −5.632 −0.27 +0.14 +0.393 1.403 ATOM 11 C9 UDP7 −1.382 −13.025 −3.742 −0.66 −0.02 −0.023 1.403 ATOM 12 O18 UDP 7−1.415 −14.115 −3.169 −0.11 −0.02 −0.026 1.403 ATOM 13 C7 UDP 7 −1.240−11.736 −3.141 −0.46 +0.00 +0.000 1.403 ATOM 14 C5 UDP 7 −1.218 −10.642−3.918 −0.20 −0.03 −0.050 1.403 ATOM 15 O21 UDP 7 −3.416 −8.408 −6.036−0.23 −0.63 −0.537 1.403 ATOM 16 H21 UDP 7 −3.988 −8.933 −5.359 +0.08+0.45 +0.424 1.403 ATOM 17 O23 UDP 7 −1.906 −6.984 −7.543 −0.14 −0.14−0.537 1.403 ATOM 18 H23 UDP 7 −2.216 −6.016 −7.700 −0.17 −0.09 +0.4241.403 ATOM 19 C25 UDP 7 0.963 −6.831 −5.254 −0.37 +0.04 +0.113 1.403ATOM 20 O28 UDP 7 2.187 −6.506 −5.885 +0.03 −0.20 −0.368 1.403 ATOM 21P39 UDP 7 3.614 −6.105 −5.342 −0.57 +1.08 +1.210 1.403 ATOM 22 O30 UDP 73.747 −6.658 −3.965 −0.09 −0.77 −0.850 1.403 ATOM 23 O31 UDP 7 4.638−6.491 −6.362 −0.04 −1.02 −0.850 1.403 ATOM 24 O32 UDP 7 3.317 −4.541−5.270 +0.05 −0.49 −0.510 1.403 ATOM 25 P33 UDP 7 4.185 −3.246 −5.625−0.59 +1.76 +1.210 1.403 ATOM 26 O36 UDP 7 5.441 −3.536 −4.885 −0.25−1.66 −0.850 1.403 ATOM 27 O35 UDP 7 3.477 −1.955 −5.422 −0.10 −0.31−0.255 1.403 ATOM 28 O34 UDP 7 4.407 −3.324 −7.224 −0.25 −1.73 −0.8501.403 TER ENDMDL MODEL 16 USER Run = 16 USER Cluster Rank = 7 USERNumber of conformations in this cluster = 7 USER USER RMSD fromreference structure = 1.428 A USER USER Estimated Free Energy of Binding= −9.21 kcal/mol   [= (1) + (3)] USER Estimated Inhibition Constant, Ki= +1.77e−07   [Temperature = 298.15 K] USER USER Final Docked Energy =−11.64 kcal/mol  [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −11.70 kcal/mol USER (2) Final Internal Energy of Ligand = +0.06kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −0.774347 −8.091821−5.085392 USER NEWDPF quat0 −0.326205 −0.760199 0.561861 −10.744813 USERNEWDPF ndihe8 USER NEWDPF dihe0 42.38 122.92 5.66 −35.93 15.79 −34.19−46.64 −178.37 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 7−1.099 −9.411 −5.802 −0.47 +0.10 +0.174 1.428 ATOM 2 C1 UDP 7 −1.877−8.288 −5.116 −0.34 +0.06 +0.113 1.428 ATOM 3 C3 UDP 7 −1.114 −7.052−5.647 −0.36 +0.03 +0.113 1.428 ATOM 4 O16 UDP 7 0.253 −8.992 −5.649+0.00 −0.12 −0.227 1.426 ATOM 5 C14 UDP 7 0.325 −7.547 −5.788 −0.42+0.04 +0.113 1.428 ATOM 6 N10 UDP 7 −1.203 −10.719 −5.141 −0.33 +0.03+0.039 1.428 ATOM 7 C11 UDP 7 −1.241 −11.852 −5.905 −0.67 −0.06 −0.0731.428 ATOM 8 O17 UDP 7 −1.188 −11.808 −7.136 −0.23 −0.02 −0.026 1.428ATOM 9 N12 UDP 7 −1.324 −13.042 −5.227 −0.47 −0.20 −0.292 1.428 ATOM 10H12 UDP 7 −1.339 −13.951 −5.829 −0.14 +0.13 +0.393 1.428 ATOM 11 C9 UDP7 −1.394 −13.199 −3.843 −0.67 −0.02 −0.023 1.428 ATOM 12 O18 UDP 7−1.458 −14.343 −3.391 −0.15 −0.02 −0.026 1.428 ATOM 13 C7 UDP 7 −1.356−11.978 −3.101 −0.52 +0.00 +0.000 1.428 ATOM 14 C5 UDP 7 −1.280 −10.809−3.755 −0.21 −0.03 −0.050 1.428 ATOM 15 O21 UDP 7 −3.209 −8.259 −5.572−0.21 −0.55 −0.537 1.428 ATOM 16 H21 UDP 7 −3.849 −8.269 −4.765 +0.08+0.42 +0.424 1.428 ATOM 17 O23 UDP 7 −1.648 −6.754 −6.941 +0.04 −0.03−0.537 1.428 ATOM 18 H23 UDP 7 −1.173 −5.926 −7.326 −0.19 −0.45 +0.4241.428 ATOM 19 C25 UDP 7 1.255 −7.002 −4.703 −0.38 +0.05 +0.113 1.428ATOM 20 O28 UDP 7 2.057 −5.993 −5.289 +0.07 −0.20 −0.368 1.428 ATOM 21P39 UDP 7 3.606 −5.691 −5.272 −0.53 +1.13 +1.210 1.428 ATOM 22 O30 UDP 74.163 −6.256 −4.010 −0.13 −0.91 −0.850 1.428 ATOM 23 O31 UDP 7 4.194−6.143 −6.570 −0.06 −0.95 −0.850 1.428 ATOM 24 O32 UDP 7 3.453 −4.110−5.135 +0.03 −0.53 −0.510 1.428 ATOM 25 P33 UDP 7 4.404 −2.884 −5.518−0.64 +1.84 +1.210 1.428 ATOM 26 O36 UDP 7 5.679 −3.305 −4.882 −0.29−1.81 −0.850 1.428 ATOM 27 O35 UDP 7 3.828 −1.545 −5.227 −0.15 −0.31−0.255 1.428 ATOM 28 O34 UDP 7 4.502 −2.926 −7.130 −0.15 −1.82 −0.8501.428 TER ENDMDL MODEL 8 USER Run = 8 USER Cluster Rank = 7 USER Numberof conformations in this cluster = 7 USER USER RMSD from referencestructure = 1.526 A USER USER Estimated Free Energy of Binding = −8.80kcal/mol  [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+3.53e−07   [Temperature = 298.15 K] USER USER Final Docked Energy =−11.51 kcal/mol  [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −11.29 kcal/mol USER (2) Final Internal Energy of Ligand = −0.22kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −0.879901 −7.949029−5.794197 USER NEWDPF quat0 −0.681332 −0.681711 −0.266563 9.390671 USERNEWDPF ndihe8 USER NEWDPF dihe0 9.34 94.26 −29.92 172.88 −2.08 −178.30−109.42 27.47 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 7−0.959 −9.394 −6.308 −0.52 +0.10 +0.174 1.526 ATOM 2 C1 UDP 7 −1.931−8.244 −6.048 −0.42 +0.06 +0.113 1.526 ATOM 3 C3 UDP 7 −1.113 −7.054−6.604 −0.36 +0.02 +0.113 1.526 ATOM 4 O16 UDP 7 0.293 −8.839 −5.920−0.04 −0.12 −0.227 1.526 ATOM 5 C14 UDP 7 0.335 −7.438 −6.305 −0.45+0.04 +0.113 1.526 ATOM 6 N10 UDP 7 −1.168 −10.574 −5.458 −0.33 +0.03+0.039 1.526 ATOM 7 C11 UDP 7 −1.331 −11.798 −6.044 −0.66 −0.06 −0.0731.526 ATOM 8 O17 UDP 7 −1.306 −11.942 −7.268 −0.21 −0.02 −0.026 1.526ATOM 9 N12 UDP 7 −1.508 −12.862 −5.195 −0.44 −0.21 −0.292 1.526 ATOM 10H12 UDP 7 −1.623 −13.845 −5.654 −0.26 +0.13 +0.393 1.526 ATOM 11 C9 UDP7 −1.557 −12.806 −3.803 −0.62 −0.02 −0.023 1.526 ATOM 12 O18 UDP 7−1.717 −13.859 −3.184 −0.09 −0.02 −0.026 1.526 ATOM 13 C7 UDP 7 −1.387−11.498 −3.252 −0.41 +0.00 +0.000 1.526 ATOM 14 C5 UDP 7 −1.218 −10.451−4.073 −0.22 −0.03 −0.050 1.526 ATOM 15 O21 UDP 7 −3.107 −8.409 −6.804−0.30 −0.52 −0.537 1.526 ATOM 16 H21 UDP 7 −3.822 −8.877 −6.229 +0.07+0.47 +0.424 1.526 ATOM 17 O23 UDP 7 −1.321 −7.029 −8.020 −0.10 −0.10−0.537 1.526 ATOM 18 H23 UDP 7 −1.242 −6.061 −8.361 −0.25 −0.12 +0.4241.526 ATOM 19 C25 UDP 7 0.942 −6.636 −5.153 −0.35 +0.04 +0.113 1.526ATOM 20 O28 UDP 7 2.340 −6.859 −5.161 −0.01 −0.21 −0.368 1.526 ATOM 21P39 UDP 7 3.537 −6.210 −5.960 −0.57 +1.05 +1.210 1.526 ATOM 22 O30 UDP 74.786 −6.918 −5.558 −0.20 −0.94 −0.850 1.526 ATOM 23 O31 UDP 7 3.179−6.177 −7.411 −0.01 −0.67 −0.850 1.526 ATOM 24 O32 UDP 7 3.459 −4.795−5.231 +0.03 −0.50 −0.510 1.526 ATOM 25 P33 UDP 7 4.428 −3.524 −5.207−0.61 +1.77 +1.210 1.526 ATOM 26 O36 UDP 7 5.729 −4.167 −4.882 −0.16−1.78 −0.850 1.526 ATOM 27 O35 UDP 7 3.931 −2.387 −4.390 −0.06 −0.28−0.255 1.526 ATOM 28 O34 UDP 7 4.407 −2.960 −6.721 −0.24 −1.61 −0.8501.526 TER ENDMDL MODEL 48 USER Run = 48 USER Cluster Rank = 7 USERNumber of conformations in this cluster = 7 USER USER RMSD fromreference structure = 1.587 A USER USER Estimated Free Energy of Binding= −8.43 kcal/mol  [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+6.61e−07   [Temperature = 298.15 K] USER USER Final Docked Energy =−11.17 kcal/mol   [= (1) + (2)] USER USER (1) Final IntermolecularEnergy = −10.92 kcal/mol USER (2) Final Internal Energy of Ligand =−0.25 kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USERUSER DPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −0.771455 −8.035994−5.687962 USER NEWDPF quat0 −0.620735 −0.582754 −0.524486 8.627764 USERNEWDPF ndihe8 USER NEWDPF dihe0 11.34 96.63 −93.54 167.70 1.33 −177.52−106.00 123.25 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 7−0.913 −9.466 −6.229 −0.52 +0.10 +0.174 1.587 ATOM 2 C1 UDP 7 −1.837−8.288 −5.925 −0.41 +0.06 +0.113 1.587 ATOM 3 C3 UDP 7 −0.990 −7.117−6.474 −0.37 +0.02 +0.113 1.587 ATOM 4 O16 UDP 7 0.366 −8.964 −5.857−0.03 −0.12 −0.227 1.587 ATOM 5 C14 UDP 7 0.450 −7.558 −6.215 −0.46+0.04 +0.113 1.587 ATOM 6 N10 UDP 7 −1.146 −10.656 −5.399 −0.34 +0.03+0.039 1.587 ATOM 7 C11 UDP 7 −1.295 −11.873 −6.003 −0.66 −0.06 −0.0731.587 ATOM 8 O17 UDP 7 −1.238 −12.002 −7.228 −0.15 −0.02 −0.026 1.587ATOM 9 N12 UDP 7 −1.496 −12.946 −5.172 −0.44 −0.21 −0.292 1.587 ATOM 10E12 UDP 7 −1.599 −13.923 −5.645 −0.25 +0.13 +0.393 1.587 ATOM 11 C9 UDP7 −1.581 −12.906 −3.781 −0.62 −0.02 −0.023 1.587 ATOM 12 O18 UDP 7−1.758 −13.966 −3.179 −0.09 −0.02 −0.026 1.587 ATOM 13 C7 UDP 7 −1.424−11.605 −3.210 −0.45 +0.00 +0.000 1.587 ATOM 14 C5 UDP 7 −1.232 −10.549−4.014 −0.22 −0.03 −0.050 1.587 ATOM 15 O21 UDP 7 −3.035 −8.396 −6.658−0.29 −0.51 −0.537 1.587 ATOM 16 H21 UDP 7 −3.763 −8.820 −6.065 +0.07+0.47 +0.424 1.587 ATOM 17 O23 UDP 7 −1.226 −7.054 −7.885 −0.10 −0.09−0.537 1.587 ATOM 18 H23 UDP 7 −1.081 −6.091 −8.215 −0.25 −0.15 +0.4241.587 ATOM 19 C25 UDP 7 1.109 −6.802 −5.060 −0.37 +0.04 +0.113 1.587ATOM 20 O28 UDP 7 2.507 −7.009 −5.151 −0.04 −0.21 −0.368 1.587 ATOM 21P39 UDP 7 3.657 −6.302 −5.968 −0.59 +1.07 +1.210 1.587 ATOM 22 O30 UDP 74.948 −6.936 −5.575 −0.19 −0.98 −0.850 1.587 ATOM 23 O31 UDP 7 3.282−6.301 −7.416 +0.02 −0.68 −0.850 1.587 ATOM 24 O32 UDP 7 3.509 −4.887−5.250 +0.03 −0.51 −0.510 1.587 ATOM 25 P33 UDP 7 4.383 −4.123 −4.151−0.39 +1.50 +1.210 1.587 ATOM 26 O36 UDP 7 4.523 −5.181 −3.116 −0.22−1.19 −0.850 1.587 ATOM 27 O35 UDP 7 3.869 −2.778 −3.782 +0.11 −0.26−0.255 1.587 ATOM 28 O34 UDP 7 5.791 −3.818 −4.882 −0.21 −1.87 −0.8501.587 TER ENDMDL MODEL 1 USER Run = 1 USER Cluster Rank = 7 USER Numberof conformations in this cluster = 7 USER USER RMSD from referencestructure = 1.273 A USER USER Estimated Free Energy of Binding = −8.12kcal/mol  [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+1.11e−06   [Temperature = 298.15 K] USER USER Final Docked Energy =−10.79 kcal/mol  [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −10.61 kcal/mol USER (2) Final Internal Energy of Ligand = −0.18kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.036091 −8.065637−5.469619 USER NEWDPF quat0 −0.315820 −0.947573 0.048616 −2.804966 USERNEWDPF ndihe8 USER NEWDPF dihe0 47.56 72.38 −18.67 45.91 7.30 −119.48−102.10 −16.59 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 7−1.154 −9.438 −6.149 −0.49 +0.10 +0.174 1.273 ATOM 2 C1 UDP 7 −2.105−8.378 −5.595 −0.38 +0.07 +0.113 1.273 ATOM 3 C3 UDP 7 −1.421 −7.090−6.110 −0.38 +0.03 +0.113 1.273 ATOM 4 O16 UDP 7 0.127 −8.874 −5.890−0.03 −0.12 −0.227 1.273 ATOM 5 C14 UDP 7 0.067 −7.436 −6.091 −0.42+0.03 +0.113 1.273 ATOM 6 N10 UDP 7 −1.190 −10.723 −5.439 −0.34 +0.03+0.039 1.273 ATOM 7 C11 UDP 7 −1.214 −11.884 −6.160 −0.63 −0.06 −0.0731.273 ATOM 8 O17 UDP 7 −1.204 −11.884 −7.393 −0.21 −0.02 −0.026 1.273ATOM 9 N12 UDP 7 −1.234 −13.051 −5.437 −0.40 −0.20 −0.292 1.273 ATOM 10H12 UDP 7 −1.237 −13.982 −6.005 −0.13 +0.11 +0.393 1.273 ATOM 11 C9 UDP7 −1.252 −13.159 −4.047 −0.71 −0.02 −0.023 1.273 ATOM 12 O18 UDP 7−1.261 −14.287 −3.552 −0.20 −0.02 −0.026 1.273 ATOM 13 C7 UDP 7 −1.232−11.911 −3.351 −0.52 +0.00 +0.000 1.273 ATOM 14 C5 UDP 7 −1.218 −10.764−4.048 −0.25 −0.03 −0.050 1.273 ATOM 15 O21 UDP 7 −3.381 −8.506 −6.176−0.24 −0.59 −0.537 1.273 ATOM 16 H21 UDP 7 −4.100 −8.465 −5.439 +0.07+0.55 +0.424 1.273 ATOM 17 O23 UDP 7 −1.852 −6.899 −7.462 −0.10 −0.10−0.537 1.273 ATOM 18 H23 UDP 7 −2.206 −5.940 −7.577 −0.18 −0.14 +0.4241.273 ATOM 19 C25 UDP 7 0.826 −6.755 −4.951 −0.35 +0.04 +0.113 1.273ATOM 20 O28 UDP 7 2.201 −6.755 −5.287 +0.01 −0.20 −0.368 1.273 ATOM 21P39 UDP 7 3.369 −5.714 −5.078 −0.49 +1.04 +1.210 1.273 ATOM 22 O30 UDP 73.437 −5.395 −3.623 −0.01 −0.76 −0.850 1.273 ATOM 23 O31 UDP 7 4.600−6.238 −5.746 −0.09 −1.03 −0.850 1.273 ATOM 24 O32 UDP 7 2.654 −4.523−5.860 +0.07 −0.41 −0.510 1.273 ATOM 25 P33 UDP 7 3.083 −3.018 −6.186−0.54 +1.36 +1.210 1.273 ATOM 26 O36 UDP 7 3.487 −2.540 −4.838 −0.03−0.94 −0.850 1.273 ATOM 27 O35 UDP 7 2.090 −2.254 −6.984 −0.13 −0.29−0.255 1.273 ATOM 28 O34 UDP 7 4.356 −3.156 −7.173 −0.26 −1.68 −0.8501.273 TER ENDMDL MODEL 44 USER Run = 44 USER Cluster Rank = 7 USERNumber of conformations in this cluster = 7 USER USER RMSD fromreference structure = 1.201 A USER USER Estimated Free Energy of Binding= −8.06 kcal/mol  [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+1.24e−06   [Temperature = 298.15 K] USER USER Final Docked Energy =−10.70 kcal/mol  [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −10.55 kcal/mol USER (2) Final Internal Energy of Ligand = −0.15kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.098799 −8.237813−5.185093 USER NEWDPF quat0 0.049048 −0.696987 0.715404 −4.227680 USERNEWDPF ndihe8 USER NEWDPF dihe0 37.20 107.81 −61.20 −75.12 4.82 27.50−35.16 118.81 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 7−1.289 −9.616 −5.836 −0.48 +0.11 +0.174 1.201 ATOM 2 C1 UDP 7 −2.182−8.499 −5.299 −0.36 +0.07 +0.113 1.201 ATOM 3 C3 UDP 7 −1.439 −7.257−5.844 −0.39 +0.04 +0.113 1.201 ATOM 4 O16 UDP 7 0.020 −9.112 −5.594+0.01 −0.13 −0.227 1.201 ATOM 5 C14 UDP 7 0.030 −7.677 −5.824 −0.42+0.04 +0.113 1.201 ATOM 6 N10 UDP 7 −1.385 −10.883 −5.099 −0.33 +0.03+0.039 1.201 ATOM 7 C11 UDP 7 −1.523 −12.051 −5.796 −0.61 −0.06 −0.0731.201 ATOM 8 O17 UDP 7 −1.567 −12.073 −7.028 −0.21 −0.02 −0.026 1.201ATOM 9 N12 UDP 7 −1.593 −13.202 −5.050 −0.40 −0.20 −0.292 1.201 ATOM 10H12 UDP 7 −1.686 −14.139 −5.598 −0.27 +0.11 +0.393 1.201 ATOM 11 C9 UDP7 −1.558 −13.285 −3.658 −0.64 −0.02 −0.023 1.201 ATOM 12 O18 UDP 7−1.626 −14.401 −3.141 −0.10 −0.02 −0.026 1.201 ATOM 13 C7 UDP 7 −1.419−12.029 −2.989 −0.52 +0.00 +0.000 1.201 ATOM 14 C5 UDP 7 −1.355 −10.899−3.708 −0.27 −0.03 −0.050 1.201 ATOM 15 O21 UDP 7 −3.467 −8.575 −5.870−0.22 −0.58 −0.537 1.201 ATOM 16 H21 UDP 7 −4.172 −8.658 −5.123 +0.07+0.48 +0.424 1.201 ATOM 17 O23 UDP 7 −1.867 −7.072 −7.197 −0.15 −0.16−0.537 1.201 ATOM 18 H23 UDP 7 −1.613 −6.126 −7.511 −0.22 −0.25 +0.4241.201 ATOM 19 C25 UDP 7 0.829 −7.011 −4.702 −0.36 +0.04 +0.113 1.201ATOM 20 O28 UDP 7 1.417 −5.836 −5.229 +0.09 −0.16 −0.368 1.201 ATOM 21P39 UDP 7 2.582 −5.576 −6.262 −0.43 +0.81 +1.210 1.201 ATOM 22 O30 UDP 73.849 −6.068 −5.649 −0.05 −0.83 −0.850 1.201 ATOM 23 O31 UDP 7 2.176−6.132 −7.589 −0.03 −0.47 −0.850 1.201 ATOM 24 O32 UDP 7 2.518 −3.986−6.168 +0.05 −0.42 −0.510 1.201 ATOM 25 P33 UDP 7 3.640 −2.850 −6.087−0.59 +1.57 +1.210 1.201 ATOM 26 O36 UDP 7 4.486 −3.368 −4.981 −0.10−1.22 −0.850 1.201 ATOM 27 O35 UDP 7 3.109 −1.463 −6.038 −0.17 −0.34−0.255 1.201 ATOM 28 O34 UDP 7 4.408 −2.926 −7.507 −0.14 −1.76 −0.8501.201 TER ENDMDL MODEL 39 USER Run = 39 USER Cluster Rank = 7 USERNumber of conformations in this cluster = 7 USER USER RMSD fromreference structure = 1.127 A USER USER Estimated Free Energy of Binding= −7.87 kcal/mol  [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+1.70e−06   [Temperature = 298.15 K] USER USER Final Docked Energy =−10.63 kcal/mol  [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −10.36 kcal/mol USER (2) Final Internal Energy of Ligand = −0.27kcal/mol USER (3) Torsional Free Energy = +2.49 kca1/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.095795 −7.986866−5.569457 USER NEWDPF quat0 0.789896 −0.527010 −0.313567 −2.537097 USERNEWDPF ndihe8 USER NEWDPF dihe0 6.09 100.37 −101.87 156.31 4.99 159.87−92.67 −5.86 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 7 −1.174−9.393 −6.182 −0.49 +0.10 +0.174 1.127 ATOM 2 C1 UDP 7 −2.156 −8.324−5.703 −0.39 +0.07 +0.113 1.127 ATOM 3 C3 UDP 7 −1.482 −7.051 −6.267−0.38 +0.03 +0.113 1.127 ATOM 4 O16 UDP 7 0.090 −8.795 −5.922 −0.02−0.12 −0.227 1.127 ATOM 5 C14 UDP 7 0.011 −7.369 −6.196 −0.42 +0.03+0.113 1.127 ATOM 6 N10 UDP 7 −1.206 −10.642 −5.409 −0.33 +0.03 +0.0391.127 ATOM 7 C11 UDP 7 −1.242 −11.837 −6.071 −0.65 −0.06 −0.073 1.127ATOM 8 O17 UDP 7 −1.246 −11.898 −7.303 −0.22 −0.02 −0.026 1.127 ATOM 9N12 UDP 7 −1.256 −12.967 −5.292 −0.47 −0.21 −0.292 1.127 ATOM 10 H12 UDP7 −1.268 −13.924 −5.813 −0.20 +0.15 +0.393 1.127 ATOM 11 C9 UDP 7 −1.258−13.006 −3.898 −0.69 −0.02 −0.023 1.127 ATOM 12 O18 UDP 7 −1.266 −14.108−3.348 −0.16 −0.02 −0.026 1.127 ATOM 13 C7 UDP 7 −1.227 −11.725 −3.265−0.45 +0.00 +0.000 1.127 ATOM 14 C5 UDP 7 −1.218 −10.615 −4.017 −0.23−0.03 −0.050 1.127 ATOM 15 O21 UDP 7 −3.416 −8.504 −6.305 −0.25 −0.60−0.537 1.127 ATOM 16 H21 UDP 7 −4.003 −9.100 −5.704 +0.07 +0.46 +0.4241.127 ATOM 17 O23 UDP 7 −1.884 −6.935 −7.636 −0.13 −0.12 −0.537 1.127ATOM 18 H23 UDP 7 −1.802 −5.955 −7.936 −0.23 −0.19 +0.424 1.127 ATOM 19C25 UDP 7 0.731 −6.619 −5.075 −0.34 +0.04 +0.113 1.127 ATOM 20 O28 UDP 72.072 −6.419 −5.482 +0.04 −0.19 −0.368 1.127 ATOM 21 P39 UDP 7 2.738−5.637 −6.681 −0.47 +0.85 +1.210 1.127 ATOM 22 O30 UDP 7 4.191 −5.497−6.379 −0.01 −1.07 −0.850 1.127 ATOM 23 O31 UDP 7 2.341 −6.301 −7.961−0.04 −0.52 −0.850 1.127 ATOM 24 O32 UDP 7 1.991 −4.258 −6.398 +0.04−0.32 −0.510 1.127 ATOM 25 P33 UDP 7 2.413 −2.927 −5.618 −0.49 +1.26+1.210 1.127 ATOM 26 O36 UDP 7 2.890 −3.494 −4.330 +0.06 −0.79 −0.8501.127 ATOM 27 O35 UDP 7 1.383 −1.856 −5.629 −0.56 −0.43 −0.255 1.127ATOM 28 O34 UDP 7 3.631 −2.310 −6.482 −0.11 −1.15 −0.850 1.127 TERENDMDL MODEL 34 USER Run = 34 USER Cluster Rank = 8 USER Number ofconformations in this cluster = 7 USER USER RMSD from referencestructure = 1.401 A USER USER Estimated Free Energy of Binding = −8.67kcal/mol  [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+4.38e−07   [Temperature = 298.15 K] USER USER Final Docked Energy =−11.51 kcal/mol  [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −11.17 kcal/mol USER (2) Final Internal Energy of Ligand = −0.34kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.201586 −7.930685−5.845214 USER NEWDPF quat0 −0.716298 −0.472628 0.513361 6.920271 USERNEWDPF ndihe8 USER NEWDPF dihe0 16.44 95.45 −107.70 161.32 −0.03 −92.36−44.17 62.17 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 8 −1.163−9.367 −6.387 −0.51 +0.10 +0.174 1.401 ATOM 2 C1 UDP 8 −2.230 −8.329−6.044 −0.43 +0.07 +0.113 1.401 ATOM 3 C3 UDP 8 −1.575 −7.051 −6.619−0.39 +0.02 +0.113 1.401 ATOM 4 O16 UDP 8 0.046 −8.692 −6.061 −0.02−0.11 −0.227 1.401 ATOM 5 C14 UDP 8 −0.079 −7.288 −6.415 −0.43 +0.03−0.113 1.401 ATOM 6 N10 UDP 8 −1.197 −10.577 −5.555 −0.34 +0.03 +0.0391.401 ATOM 7 C11 UDP 8 −1.226 −11.803 −6.159 −0.64 −0.06 −0.073 1.401ATOM 8 O17 UDP 8 −1.222 −11.923 −7.386 −0.21 −0.02 −0.026 1.401 ATOM 9N12 UDP 8 −1.243 −12.893 −5.326 −0.47 −0.21 −0.292 1.401 ATOM 10 H12 UDP8 −1.250 −13.875 −5.800 −0.22 +0.17 +0.393 1.401 ATOM 11 C9 UDP 8 −1.254−12.865 −3.932 −0.68 −0.02 −0.023 1.401 ATOM 12 O18 UDP 8 −1.263 −13.940−3.329 −0.16 −0.02 −0.026 1.401 ATOM 13 C7 UDP 8 −1.230 −11.555 −3.361−0.40 +0.00 +0.000 1.401 ATOM 14 C5 UDP 8 −1.218 −10.482 −4.167 −0.26−0.03 −0.050 1.401 ATOM 15 O21 UDP 8 −3.427 −8.603 −6.733 −0.26 −0.56−0.537 1.401 ATOM 16 H21 UDP 8 −4.099 −9.047 −6.091 +0.07 +0.47 +0.4241.401 ATOM 17 O23 UDP 8 −1.869 −7.023 −8.019 −0.16 −0.15 −0.537 1.401ATOM 18 H23 UDP 8 −1.891 −6.048 −8.346 −0.17 −0.03 +0.424 1.401 ATOM 19C25 UDP 8 0.511 −6.447 −5.281 −0.32 +0.03 +0.113 1.401 ATOM 20 O28 UDP 81.202 −5.358 −5.866 +0.08 −0.11 −0.368 1.401 ATOM 21 P39 UDP 8 1.842−4.039 −5.280 −0.33 +0.92 +1.210 1.401 ATOM 22 O30 UDP 8 2.633 −3.397−6.369 +0.01 −0.81 −0.850 1.401 ATOM 23 O31 UDP 8 0.764 −3.239 −4.622−0.26 −1.48 −0.850 1.401 ATOM 24 O32 UDP 8 2.822 −4.782 −4.266 +0.09−0.41 −0.510 1.401 ATOM 25 P33 UDP 8 4.327 −5.306 −4.387 −0.62 +1.43+1.210 1.401 ATOM 26 O36 UDP 8 4.253 −6.087 −5.650 −0.08 −0.94 −0.8501.401 ATOM 27 O35 UDP 8 4.863 −5.932 −3.151 −0.37 −0.40 −0.255 1.401ATOM 28 O34 UDP 8 5.217 −3.970 −4.568 −0.20 −1.40 −0.850 1.401 TERENDMDL MODEL 22 USER Run = 22 USER Cluster Rank = 8 USER Number ofconformations in this cluster = 7 USER USER RMSD from referencestructure = 1.481 A USER USER Estimated Free Energy of Binding = −8.66kcal/mol  [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+4.46e−07   [Temperature = 298.15 K] USER USER Final Docked Energy =−11.42 kcal/mol  [= (1) + (2) ] USER USER (1) Final IntermolecularEnergy = −11.15 kcal/mol USER (2) Final Internal Energy of Ligand =−0.27 kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USERUSER DPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.176748 −7.860549−5.992729 USER NEWDPF quat0 −0.594025 −0.717009 0.364735 7.634541 USERNEWDPF ndihe8 USER NEWDPF dihe0 40.60 105.50 −113.84 164.16 −2.25 −95.39−45.52 −178.52 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 8−1.133 −9.293 −6.546 −0.52 +0.10 +0.174 1.481 ATOM 2 C1 UDP 8 −2.201−8.245 −6.235 −0.45 +0.07 +0.113 1.481 ATOM 3 C3 UDP 8 −1.509 −6.970−6.772 −0.21 +0.02 +0.113 1.481 ATOM 4 O16 UDP 8 0.070 −8.634 −6.167−0.02 −0.11 −0.227 1.481 ATOM 5 C14 UDP 8 −0.026 −7.226 −6.513 −0.43+0.03 +0.113 1.481 ATOM 6 N10 UDP 8 −1.213 −10.509 −5.726 −0.34 +0.03+0.039 1.481 ATOM 7 C11 UDP 8 −1.279 −11.727 −6.344 −0.64 −0.06 −0.0731.481 ATOM 8 O17 UDP 8 −1.271 −11.835 −7.572 −0.23 −0.02 −0.026 1.481ATOM 9 N12 UDP 8 −1.338 −12.825 −5.523 −0.40 −0.21 −0.292 1.481 ATOM 10H12 UDP 8 −1.374 −13.801 −6.007 −0.24 +0.09 +0.393 1.481 ATOM 11 C9 UDP8 −1.358 −12.811 −4.128 −0.67 −0.02 −0.023 1.481 ATOM 12 O18 UDP 8−1.406 −13.891 −3.537 −0.17 −0.02 −0.026 1.481 ATOM 13 C7 UDP 8 −1.294−11.508 −3.544 −0.41 +0.00 +0.000 1.481 ATOM 14 C5 UDP 8 −1.241 −10.428−4.337 −0.31 −0.03 −0.050 1.481 ATOM 15 O21 UDP 8 −3.374 −8.499 −6.972−0.27 −0.54 −0.537 1.481 ATOM 16 H21 UDP 8 −4.179 −8.549 −6.331 +0.07+0.59 +0.424 1.481 ATOM 17 O23 UDP 8 −1.749 −6.926 −8.183 −0.14 −0.13−0.537 1.481 ATOM 18 H23 UDP 8 −1.582 −5.972 −8.530 −0.25 −0.07 −0.4241.481 ATOM 19 C25 UDP 8 0.530 −6.402 −5.350 −0.32 +0.03 +0.113 1.481ATOM 20 O28 UDP 8 1.281 −5.334 −5.897 +0.07 −0.12 −0.368 1.481 ATOM 21P39 UDP 8 1.877 −4.004 −5.290 −0.34 +0.94 +1.210 1.481 ATOM 22 O30 UDP 82.714 −3.362 −6.343 +0.00 −0.84 −0.850 1.481 ATOM 23 O31 UDP 8 0.759−3.210 −4.693 −0.25 −1.51 −0.850 1.481 ATOM 24 O32 UDP 8 2.812 −4.728−4.222 +0.09 −0.41 −0.510 1.481 ATOM 25 P33 UDP 8 4.284 −5.348 −4.301−0.62 +1.41 +1.210 1.481 ATOM 26 O36 UDP 8 4.162 −6.212 −5.504 −0.09−0.89 −0.850 1.481 ATOM 27 O35 UDP 8 4.782 −5.914 −3.020 −0.41 −0.40−0.255 1.481 ATOM 28 O34 UDP 8 5.251 −4.083 −4.574 −0.20 −1.41 −0.8501.481 TER ENDMDL MODEL 26 USER Run = 26 USER Cluster Rank = 8 USERNumber of conformations in this cluster = 7 USER USER RMSD fromreference structure = 1.429 A USER USER Estimated Free Energy of Binding= −8.88 kcal/mol  [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+3.08e−07   [Temperature = 298.15 K] USER USER Final Docked Energy =−11.39 kcal/mol  [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −11.37 kcal/mol USER (2) Final Internal Energy of Ligand = −0.02kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.341901 −7.904705−5.264523 USER NEWDPF quat0 0.228582 0.972304 0.048742 13.048923 USERNEWDPF ndihe8 USER NEWDPF dihe0 55.67 109.12 −109.63 163.66 13.93−112.13 −54.80 −148.08 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19UDP 8 −1.561 −9.254 −5.965 −0.45 +0.10 +0.174 1.429 ATOM 2 C1 UDP 8−2.413 −8.230 −5.214 −0.35 +0.07 +0.113 1.429 ATOM 3 C3 UDP 8 −1.843−6.913 −5.791 −0.35 +0.04 +0.113 1.429 ATOM 4 O16 UDP 8 −0.261 −8.678−5.911 +0.01 −0.11 −0.227 1.429 ATOM 5 C14 UDP 8 −0.371 −7.235 −6.043−0.39 +0.03 +0.113 1.429 ATOM 6 N10 UDP 8 −1.460 −10.564 −5.309 −0.31+0.03 +0.039 1.429 ATOM 7 C11 UDP 8 −1.460 −11.696 −6.075 −0.65 −0.06−0.073 1.429 ATOM 8 O17 UDP 8 −1.541 −11.650 −7.304 −0.25 −0.02 −0.0261.429 ATOM 9 N12 UDP 8 −1.348 −12.888 −5.403 −0.42 −0.21 −0.292 1.429ATOM 10 H12 UDP 8 −1.331 −13.795 −6.007 −0.24 +0.10 +0.393 1.429 ATOM 11C9 UDP 8 −1.256 −13.048 −4.020 −0.70 −0.02 −0.023 1.429 ATOM 12 O18 UDP8 −1.155 −14.192 −3.574 −0.21 −0.02 −0.026 1.429 ATOM 13 C7 UDP 8 −1.269−11.828 −3.275 −0.49 +0.00 +0.000 1.429 ATOM 14 C5 UDP 8 −1.382 −10.659−3.923 −0.29 −0.03 −0.050 1.429 ATOM 15 O21 UDP 8 −3.769 −8.360 −5.569−0.10 −0.68 −0.537 1.429 ATOM 16 H21 UDP 8 −4.358 −8.221 −4.735 +0.07+0.49 +0.424 1.429 ATOM 17 O23 UDP 8 −2.505 −6.681 −7.039 −0.25 −0.28−0.537 1.429 ATOM 18 H23 UDP 8 −2.343 −5.711 −7.338 −0.12 −0.24 +0.4241.429 ATOM 19 C25 UDP 8 0.568 −6.581 −5.027 −0.32 +0.04 +0.113 1.429ATOM 20 O28 UDP 8 1.336 −5.609 −5.712 +0.08 −0.13 −0.368 1.429 ATOM 21P39 UDP 8 1.992 −4.242 −5.276 −0.33 +0.89 +1.210 1.429 ATOM 22 O30 UDP 82.827 −3.757 −6.412 +0.02 −0.81 −0.850 1.429 ATOM 23 O31 UDP 8 0.918−3.342 −4.753 −0.26 −1.22 −0.850 1.429 ATOM 24 O32 UDP 8 2.927 −4.872−4.149 +0.08 −0.41 −0.510 1.429 ATOM 25 P33 UDP 8 4.407 −5.476 −4.169−0.64 +1.45 +1.210 1.429 ATOM 26 O36 UDP 8 4.309 −6.427 −5.307 −0.12−0.90 −0.850 1.429 ATOM 27 O35 UDP 8 4.900 −5.939 −2.846 −0.42 −0.44−0.255 1.429 ATOM 28 O34 UDP 8 5.360 −4.220 −4.525 −0.21 −1.43 −0.8501.429 TER ENDMDL MODEL 10 USER Run = 10 USER Cluster Rank = 8 USERNumber of conformations in this cluster = 7 USER USER RMSD fromreference structure = 1.493 A USER USER Estimated Free Energy of Binding= −8.50 kcal/mol  [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+5.93e−07   [Temperature = 298.15 K] USER USER Final Docked Energy =−11.15 kcal/mol  [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −10.99 kcal/mol USER (2) Final Internal Energy of Ligand = −0.16kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.356727 −7.865096−6.072977 USER NEWDPF quat0 −0.540705 −0.771116 0.336182 10.301571 USERNEWDPF ndihe8 USER NEWDPF dihe0 51.17 115.56 −111.77 −173.57 −5.38−103.90 −56.53 96.76 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP8 −1.272 −9.306 −6.598 −0.52 +0.10 +0.174 1.493 ATOM 2 C1 UDP 8 −2.365−8.267 −6.352 −0.46 +0.08 +0.113 1.493 ATOM 3 C3 UDP 8 −1.666 −6.993−6.882 −0.28 +0.02 +0.113 1.493 ATOM 4 O16 UDP 8 −0.094 −8.625 −6.179−0.01 −0.11 −0.227 1.493 ATOM 5 C14 UDP 8 −0.192 −7.224 −6.554 −0.43+0.02 +0.113 1.493 ATOM 6 N10 UDP 8 −1.372 −10.509 −5.761 −0.33 +0.03+0.039 1.493 ATOM 7 C11 UDP 8 −1.461 −11.734 −6.361 −0.65 −0.06 −0.0731.493 ATOM 8 O17 UDP 8 −1.458 −11.859 −7.588 −0.25 −0.02 −0.026 1.493ATOM 9 N12 UDP 8 −1.538 −12.819 −5.524 −0.36 −0.20 −0.292 1.493 ATOM 10H12 UDP 8 −1.593 −13.801 −5.994 −0.25 +0.02 +0.393 1.493 ATOM 11 C9 UDP8 −1.555 −12.785 −4.130 −0.64 −0.02 −0.023 1.493 ATOM 12 O18 UDP 8−1.622 −13.855 −3.523 −0.14 −0.02 −0.026 1.493 ATOM 13 C7 UDP 8 −1.466−11.475 −3.564 −0.44 +0.00 +0.000 1.493 ATOM 14 C5 UDP 8 −1.395 −10.408−4.373 −0.36 −0.03 −0.050 1.493 ATOM 15 O21 UDP 8 −3.501 −8.549 −7.134−0.27 −0.53 −0.537 1.493 ATOM 16 H21 UDP 8 −4.351 −8.425 −6.564 +0.08+0.65 +0.424 1.493 ATOM 17 O23 UDP 8 −1.846 −6.976 −8.302 −0.15 −0.15−0.537 1.493 ATOM 18 H23 UDP 8 −1.515 −6.078 −8.679 −0.19 −0.02 +0.4241.493 ATOM 19 C25 UDP 8 0.302 −6.373 −5.383 −0.30 +0.02 +0.113 1.493ATOM 20 O28 UDP 8 1.265 −5.465 −5.886 +0.07 −0.11 −0.368 1.493 ATOM 21P39 UDP 8 1.824 −4.082 −5.370 −0.33 +0.89 +1.210 1.493 ATOM 22 O30 UDP 82.532 −3.428 −6.507 +0.00 −0.78 −0.850 1.493 ATOM 23 O31 UDP 8 0.712−3.336 −4.706 −0.27 −1.37 −0.850 1.493 ATOM 24 O32 UDP 8 2.886 −4.712−4.363 +0.08 −0.42 −0.510 1.493 ATOM 25 P33 UDP 8 4.396 −5.208 −4.536−0.62 +1.47 +1.210 1.493 ATOM 26 O36 UDP 8 4.268 −6.093 −5.723 −0.08−0.95 −0.850 1.493 ATOM 27 O35 UDP 8 5.025 −5.714 −3.288 −0.27 −0.42−0.255 1.493 ATOM 28 O34 UDP 8 5.233 −3.870 −4.882 −0.20 −1.52 −0.8501.493 TER ENDMDL MODEL 12 USER Run = 12 USER Cluster Rank = 8 USERNumber of conformations in this cluster = 7 USER USER RMSD fromreference structure = 1.208 A USER USER Estimated Free Energy of Binding= −8.44 kcal/mol  [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+6.54e−07   [Temperature = 298.15 K] USER USER Final Docked Energy =−10.92 kcal/mol  [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −10.93 kcal/mol USER (2) Final Internal Energy of Ligand = +0.01kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.031082 −8.105578−5.575735 USER NEWDPF quat0 0.448568 −0.893551 0.018796 −0.606664 USERNEWDPF ndihe8 USER NEWDPF dihe0 28.65 92.28 −83.24 65.58 5.29 −18.345.63 −118.93 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 8 −1.121−9.492 −6.231 −0.51 +0.10 +0.174 1.208 ATOM 2 C1 UDP 8 −2.094 −8.423−5.734 −0.40 +0.07 +0.113 1.208 ATOM 3 C3 UDP 8 −1.394 −7.144 −6.250−0.39 +0.03 +0.113 1.208 ATOM 4 O16 UDP 8 0.148 −8.920 −5.936 −0.03−0.12 −0.227 1.208 ATOM 5 C14 UDP 8 0.092 −7.486 −6.168 −0.43 +0.04+0.113 1.208 ATOM 6 N10 UDP 8 −1.181 −10.762 −5.497 −0.35 +0.03 +0.0391.208 ATOM 7 C11 UDP 8 −1.218 −11.936 −6.196 −0.60 −0.06 −0.073 1.208ATOM 8 O17 UDP 8 −1.200 −11.960 −7.428 −0.15 −0.02 −0.026 1.208 ATOM 9N12 UDP 8 −1.259 −13.089 −5.452 −0.34 −0.20 −0.292 1.208 ATOM 10 H12 UDP8 −1.273 −14.030 −6.001 −0.04 +0.09 +0.393 1.208 ATOM 11 C9 UDP 8 −1.287−13.170 −4.059 −0.70 −0.02 −0.023 1.208 ATOM 12 O18 UDP 8 −1.317 −14.288−3.543 −0.19 −0.02 −0.026 1.208 ATOM 13 C7 UDP 8 −1.253 −11.909 −3.387−0.52 +0.00 +0.000 1.208 ATOM 14 C5 UDP 8 −1.218 −10.777 −4.106 −0.27−0.03 −0.050 1.208 ATOM 15 O21 UDP 8 −3.348 −8.567 −6.359 −0.26 −0.57−0.537 1.208 ATOM 16 H21 UDP 8 −4.054 −8.829 −5.656 +0.07 +0.49 +0.4241.208 ATOM 17 O23 UDP 8 −1.775 −6.981 −7.620 −0.12 −0.12 −0.537 1.208ATOM 18 H23 UDP 8 −1.806 −5.979 −7.851 −0.23 −0.20 +0.424 1.208 ATOM 19C25 UDP 8 0.808 −6.779 −5.015 −0.35 +0.04 +0.113 1.208 ATOM 20 O28 UDP 80.526 −5.396 −5.115 +0.09 −0.09 −0.368 1.208 ATOM 21 P39 UDP 8 1.422−4.122 −5.372 −0.30 +0.81 +1.210 1.208 ATOM 22 O30 UDP 8 1.790 −4.111−6.817 +0.02 −0.45 −0.850 1.208 ATOM 23 O31 UDP 8 0.723 −2.926 −4.810−0.21 −1.92 −0.850 1.208 ATOM 24 O32 UDP 8 2.660 −4.627 −4.504 +0.09−0.40 −0.510 1.208 ATOM 25 P33 UDP 8 4.167 −5.012 −4.870 −0.57 +1.42+1.210 1.208 ATOM 26 O36 UDP 8 3.952 −5.952 −6.002 −0.05 −0.88 −0.8501.208 ATOM 27 O35 UDP 8 4.999 −5.418 −3.708 −0.20 −0.38 −0.255 1.208ATOM 28 O34 UDP 8 4.837 −3.628 −5.368 −0.10 −1.50 −0.850 1.208 TERENDMDL MODEL 14 USER Run = 14 USER Cluster Rank = 8 USER Number ofconformations in this cluster = 7 USER USER RMSD from referencestructure = 0.987 A USER USER Estimated Free Energy of Binding = −7.93kcal/mol  [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+1.53e−06   [Temperature = 298.15 K] USER USER Final Docked Energy =−10.80 kcal/mol  [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −10.42 kcal/mol USER (2) Final Internal Energy of Ligand = −0.38kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.127703 −7.969744−5.657029 USER NEWDPF quat0 0.795322 0.194661 −0.574082 −3.139641 USERNEWDPF ndihe8 USER NEWDPF dihe0 2.81 82.31 39.31 172.53 3.32 −162.25−97.49 37.38 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 8 −1.160−9.382 −6.260 −0.50 +0.10 +0.174 0.987 ATOM 2 C1 UDP 8 −2.176 −8.327−5.824 −0.40 +0.07 +0.113 0.987 ATOM 3 C3 UDP 8 −1.507 −7.047 −6.375−0.38 +0.03 +0.113 0.987 ATOM 4 O16 UDP 8 0.084 −8.758 −5.962 −0.02−0.11 −0.227 0.987 ATOM 5 C14 UDP 8 −0.012 −7.337 −6.251 −0.42 +0.03+0.113 0.987 ATOM 6 N10 UDP 8 −1.195 −10.625 −5.477 −0.34 +0.03 +0.0390.987 ATOM 7 C11 UDP 8 −1.222 −11.825 −6.132 −0.64 −0.06 −0.073 0.987ATOM 8 O17 UDP 8 −1.215 −11.895 −7.363 −0.21 −0.02 −0.026 0.987 ATOM 9H12 UDP 8 −1.240 −12.949 −5.344 −0.46 −0.21 −0.292 0.987 ATOM 10 H12 UDP8 −1.245 −13.910 −5.858 −0.20 +0.15 +0.393 0.987 ATOM 11 C9 UDP 8 −1.254−12.978 −3.950 −0.69 −0.02 −0.023 0.987 ATOM 12 O18 UDP 8 −1.264 −14.076−3.392 −0.17 −0.02 −0.026 0.987 ATOM 13 C7 UDP 8 −1.232 −11.692 −3.326−0.45 +0.00 +0.000 0.987 ATOM 14 C5 UDP 8 −1.220 −10.587 −4.087 −0.25−0.03 −0.050 0.987 ATOM 15 O21 UDP 8 −3.412 −8.535 −6.466 −0.26 −0.59−0.537 0.987 ATOM 16 H21 UDP 8 −3.987 −9.181 −5.906 +0.07 +0.45 +0.4240.987 ATOM 17 O23 UDP 8 −1.864 −6.949 −7.758 −0.14 −0.13 −0.537 0.987ATOM 18 H23 UDP 8 −2.085 −5.971 −7.987 −0.16 −0.09 +0.424 0.987 ATOM 19C25 UDP 8 0.656 −6.564 −5.113 −0.33 +0.04 +0.113 0.987 ATOM 20 O28 UDP 82.032 −6.441 −5.424 +0.04 −0.19 −0.368 0.987 ATOM 21 P39 UDP 8 2.906−5.276 −6.032 −0.43 +0.95 +1.210 0.987 ATOM 22 O30 UDP 8 4.304 −5.777−6.158 −0.04 −1.04 −0.850 0.987 ATOM 23 O31 UDP 8 2.226 −4.761 −7.260+0.01 −0.51 −0.850 0.987 ATOM 24 O32 UDP 8 2.787 −4.317 −4.765 +0.08−0.44 −0.510 0.987 ATOM 25 P33 UDP 8 2.239 −2.828 −4.568 −0.41 +1.30+1.210 0.987 ATOM 26 O36 UDP 8 2.967 −2.115 −5.651 −0.08 −1.01 −0.8500.987 ATOM 27 O35 UDP 8 2.300 −2.329 −3.170 +0.05 −0.21 −0.255 0.987ATOM 28 O34 UDP 8 0.657 −2.926 −4.882 −0.21 −1.98 −0.850 0.987 TERENDMDL MODEL 36 USER Run = 36 USER Cluster Rank = 8 USER Number ofconformations in this cluster = 7 USER USER RMSD from referencestructure = 0.984 A USER USER Estimated Free Energy of Binding = −7.06kcal/mol  [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+6.63e−06   [Temperature = 298.15 K] USER USER Final Docked Energy =−9.81 kcal/mol  [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −9.56 kcal/mol USER (2) Final Internal Energy of Ligand = −0.26kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.365593 −7.922776−5.247683 USER NEWDPF quat0 −0.250453 0.647135 −0.720063 −5.807668 USERNEWDPF ndihe8 USER NEWDPF dihe0 56.95 62.74 57.91 179.99 3.09 172.35−106.34 −125.40 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 8−1.303 −9.289 −5.946 −0.46 +0.10 +0.174 0.984 ATOM 2 C1 UDP 8 −2.387−8.311 −5.495 −0.38 +0.08 +0.113 0.984 ATOM 3 C3 UDP 8 −1.749 −6.968−5.921 −0.36 +0.03 +0.113 0.984 ATOM 4 O16 UDP 8 −0.106 −8.637 −5.540+0.01 −0.11 −0.227 0.984 ATOM 5 C14 UDP 8 −0.251 −7.204 −5.736 −0.37+0.03 +0.113 0.984 ATOM 6 N10 UDP 8 −1.323 −10.584 −5.254 −0.32 +0.03+0.039 0.984 ATOM 7 C11 UDP 8 −1.267 −11.735 −5.989 −0.67 −0.06 −0.0730.984 ATOM 8 O17 UDP 8 −1.198 −11.718 −7.220 −0.25 −0.02 −0.026 0.984ATOM 9 N12 UDP 8 −1.275 −12.912 −5.283 −0.47 −0.21 −0.292 0.984 ATOM 10H12 UDP 8 −1.214 −13.834 −5.861 −0.23 +0.17 +0.393 0.984 ATOM 11 C9 UDP8 −1.355 −13.040 −3.896 −0.67 −0.02 −0.023 0.984 ATOM 12 O18 UDP 8−1.344 −14.174 −3.416 −0.17 −0.02 −0.026 0.984 ATOM 13 C7 UDP 8 −1.418−11.802 −3.185 −0.49 +0.00 +0.000 0.984 ATOM 14 C5 UDP 8 −1.416 −10.646−3.867 −0.29 −0.03 −0.050 0.984 ATOM 15 O21 UDP 8 −3.578 −8.523 −6.217−0.20 −0.64 −0.537 0.984 ATOM 16 H21 UDP 8 −4.387 −8.390 −5.593 +0.07+0.63 +0.424 0.984 ATOM 17 O23 UDP 8 −2.039 −6.788 −7.311 −0.12 −0.12−0.537 0.984 ATOM 18 H23 UDP 8 −2.592 −5.930 −7.438 −0.15 +0.00 +0.4240.984 ATOM 19 C25 UDP 8 0.323 −6.487 −4.513 −0.29 +0.04 +0.113 0.984ATOM 20 O28 UDP 8 1.733 −6.469 −4.645 +0.06 −0.18 −0.368 0.984 ATOM 21P39 UDP 8 2.727 −5.640 −5.548 −0.41 +0.86 +1.210 0.984 ATOM 22 O30 UDP 84.085 −6.233 −5.388 −0.08 −0.86 −0.850 0.984 ATOM 23 O31 UDP 8 2.154−5.548 −6.927 +0.02 −0.46 −0.850 0.984 ATOM 24 O32 UDP 8 2.621 −4.295−4.701 +0.09 −0.42 −0.510 0.984 ATOM 25 P33 UDP 8 1.850 −2.914 −4.935−0.41 +1.42 +1.210 0.984 ATOM 26 O36 UDP 8 2.278 −2.584 −6.320 −0.06−0.92 −0.850 0.984 ATOM 27 O35 UDP 8 2.018 −1.922 −3.843 −0.07 −0.29−0.255 0.984 ATOM 28 O34 UDP 8 0.282 −3.301 −4.876 −0.20 −1.71 −0.8500.984 TER ENDMDL MODEL 38 USER Run = 38 USER Cluster Rank = 9 USERNumber of conformations in this cluster = 5 USER USER RMSD fromreference structure = 1.478 A USER USER Estimated Free Energy of Binding= −8.41 kcal/mol  [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+6.84e−07   [Temperature = 298.15 K] USER USER Final Docked Energy =−11.32 kcal/mol  [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −10.90 kcal/mol USER (2) Final Internal Energy of Ligand = −0.42kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.046979 −7.996171−5.541821 USER NEWDPF quat0 0.894621 0.368239 −0.253089 −1.612643 USERNEWDPF ndihe8 USER NEWDPF dihe0 19.73 86.06 52.40 −10.32 4.12 −147.72−71.97 145.18 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 9−1.113 −9.396 −6.171 −0.49 +0.10 +0.174 1.478 ATOM 2 C1 UDP 9 −2.104−8.325 −5.715 −0.39 +0.07 +0.113 1.478 ATOM 3 C3 UDP 9 −1.404 −7.051−6.243 −0.38 +0.02 +0.113 1.478 ATOM 4 O16 UDP 9 0.145 −8.808 −5.862−0.02 −0.12 −0.227 1.478 ATOM 5 C14 UDP 9 0.084 −7.380 −6.125 −0.42+0.03 +0.113 1.478 ATOM 6 N10 UDP 9 −1.179 −10.652 −5.411 −0.34 +0.03+0.039 1.478 ATOM 7 C11 UDP 9 −1.218 −11.839 −6.087 −0.65 −0.06 −0.0731.478 ATOM 8 O17 UDP 9 −1.197 −11.887 −7.319 −0.20 −0.02 −0.026 1.478ATOM 9 N12 UDP 9 −1.264 −12.977 −5.321 −0.46 −0.20 −0.292 1.478 ATOM 10H12 UDP 9 −1.279 −13.929 −5.852 −0.18 +0.14 +0.393 1.478 ATOM 11 C9 UDP9 −1.296 −13.030 −3.928 −0.69 −0.02 −0.023 1.478 ATOM 12 O18 UDP 9−1.330 −14.138 −3.390 −0.17 −0.02 −0.026 1.478 ATOM 13 C7 UDP 9 −1.260−11.757 −3.280 −0.47 +0.00 +0.000 1.478 ATOM 14 C5 UDP 9 −1.219 −10.639−4.020 −0.23 −0.03 −0.050 1.478 ATOM 15 O21 UDP 9 −3.344 −8.491 −6.361−0.26 −0.59 −0.537 1.478 ATOM 16 H21 UDP 9 −4.027 −8.887 −5.699 +0.07+0.48 +0.424 1.478 ATOM 17 O23 UDP 9 −1.758 −6.919 −7.623 −0.10 −0.10−0.537 1.478 ATOM 18 H23 UDP 9 −1.894 −5.925 −7.849 −0.22 −0.20 +0.4241.478 ATOM 19 C25 UDP 9 0.771 −6.645 −4.973 −0.34 +0.04 +0.113 1.478ATOM 20 O28 UDP 9 1.938 −6.031 −5.487 +0.07 −0.19 −0.368 1.478 ATOM 21P39 UDP 9 2.381 −4.527 −5.672 −0.36 +0.89 +1.210 1.478 ATOM 22 O30 UDP 91.262 −3.664 −5.199 −0.08 −0.78 −0.850 1.478 ATOM 23 O31 UDP 9 3.728−4.347 −5.046 +0.01 −0.93 −0.850 1.478 ATOM 24 O32 UDP 9 2.397 −4.567−7.265 +0.01 −0.35 −0.510 1.478 ATOM 25 P33 UDP 9 3.574 −4.543 −8.347−0.71 +1.27 +1.210 1.478 ATOM 26 O36 UDP 9 4.361 −3.371 −7.882 −0.26−1.68 −0.850 1.478 ATOM 27 O35 UDP 9 3.115 −4.626 −9.757 −0.21 −0.20−0.255 1.478 ATOM 28 O34 UDP 9 4.378 −5.926 −8.114 −0.07 −0.97 −0.8501.478 TER ENDMDL MODEL 30 USER Run = 30 USER Cluster Rank = 9 USERNumber of conformations in this cluster = 5 USER USER RMSD fromreference structure = 1.166 A USER USER Estimated Free Energy of Binding= −8.41 kcal/mol  [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+6.89e−07   [Temperature = 298.15 K] USER USER Final Docked Energy =−11.26 kcal/mol  [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −10.90 kcal/mol USER (2) Final Internal Energy of Ligand = −0.36kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.046941 −8.001134−5.504904 USER NEWDPF quat0 −0.534048 −0.795776 0.285539 1.180865 USERNEWDPF ndihe8 USER NEWDPF dihe0 40.93 74.31 30.18 178.37 4.15 −20.95−0.13 −151.79 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 9−1.111 −9.392 −6.154 −0.49 +0.10 +0.174 1.166 ATOM 2 C1 UDP 9 −2.103−8.326 −5.689 −0.39 +0.07 +0.113 1.166 ATOM 3 C3 UDP 9 −1.398 −7.046−6.194 −0.37 +0.02 +0.113 1.166 ATOM 4 O16 UDP 9 0.146 −8.810 −5.829−0.02 −0.12 −0.227 1.166 ATOM 5 C14 UDP 9 0.088 −7.378 −6.072 −0.42+0.03 +0.113 1.166 ATOM 6 N10 UDP 9 −1.183 −10.658 −5.413 −0.34 +0.03+0.039 1.166 ATOM 7 C11 UDP 9 −1.218 −11.836 −6.106 −0.65 −0.06 −0.0731.166 ATOM 8 O17 UDP 9 −1.190 −11.867 −7.338 −0.20 −0.02 −0.026 1.166ATOM 9 N12 UDP 9 −1.270 −12.984 −5.356 −0.44 −0.20 −0.292 1.166 ATOM 10H12 UDP 9 −1.282 −13.928 −5.901 −0.16 +0.13 +0.393 1.166 ATOM 11 C9 UDP9 −1.311 −13.058 −3.964 −0.69 −0.02 −0.023 1.166 ATOM 12 O18 UDP 9−1.349 −14.173 −3.442 −0.17 −0.02 −0.026 1.166 ATOM 13 C7 UDP 9 −1.278−11.793 −3.298 −0.48 +0.00 +0.000 1.166 ATOM 14 C5 UDP 9 −1.232 −10.665−4.022 −0.24 −0.03 −0.050 1.166 ATOM 15 O21 UDP 9 −3.340 −8.482 −6.344−0.26 −0.59 −0.537 1.166 ATOM 16 H21 UDP 9 −4.095 −8.539 −5.646 +0.07+0.55 +0.424 1.166 ATOM 17 O23 UDP 9 −1.745 −6.894 −7.575 −0.08 −0.09−0.537 1.166 ATOM 18 H23 UDP 9 −2.068 −5.932 −7.744 −0.19 −0.17 −0.4241.166 ATOM 19 C25 UDP 9 0.769 −6.660 −4.906 −0.33 +0.04 +0.113 1.166ATOM 20 O28 UDP 9 0.595 −5.268 −5.094 +0.09 −0.10 −0.368 1.166 ATOM 21P39 UDP 9 1.599 −4.067 −5.295 −0.32 +0.88 +1.210 1.166 ATOM 22 O30 UDP 90.808 −2.804 −5.257 −0.26 −1.66 −0.850 1.166 ATOM 23 O31 UDP 9 2.729−4.223 −4.328 +0.09 −0.72 −0.850 1.166 ATOM 24 O32 UDP 9 1.970 −4.427−6.803 +0.03 −0.28 −0.510 1.166 ATOM 25 P33 UDP 9 3.359 −4.577 −7.580−0.60 +1.24 +1.210 1.166 ATOM 26 O36 UDP 9 4.031 −3.305 −7.205 −0.29−1.40 −0.850 1.166 ATOM 27 O35 UDP 9 3.226 −4.960 −9.009 −0.19 −0.22−0.255 1.166 ATOM 28 O34 UDP 9 4.079 −5.852 −6.897 −0.05 −0.96 −0.8501.166 TER ENDMDL MODEL 32 USER Run = 32 USER Cluster Rank = 9 USERNumber of conformations in this cluster = 5 USER USER RMSD fromreference structure = 1.337 A USER USER Estimated Free Energy of Binding= −8.45 kcal/mol  [(1) + (3)] USER Estimated Inhibition Constant, Ki =6.45e−07   [Temperature = 298.15 K] USER USER Final Docked Energy =−11.15 kcal/mol  [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −10.94 kcal/mol USER (2) Final Internal Energy of Ligand = −0.22kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.007618 −8.024051−5.554527 USER NEWDPF quat0 0.038449 0.977474 −0.207523 4.243013 USERNEWDPF ndihe8 USER NEWDPF dihe0 57.72 87.38 31.32 −156.52 8.88 −34.37−8.16 61.24 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 9 −1.160−9.403 −6.213 −0.50 +0.10 +0.174 1.337 ATOM 2 C1 UDP 9 −2.083 −8.324−5.648 −0.39 +0.07 +0.113 1.337 ATOM 3 C3 UDP 9 −1.397 −7.051 −6.198−0.38 +0.02 +0.113 1.337 ATOM 4 O16 UDP 9 0.134 −8.853 −5.994 −0.03−0.12 −0.227 1.337 ATOM 5 C14 UDP 9 0.086 −7.416 −6.212 −0.43 +0.03+0.113 1.337 ATOM 6 N10 UDP 9 −1.194 −10.679 −5.485 −0.34 +0.03 +0.0391.337 ATOM 7 C11 UDP 9 −1.218 −11.849 −6.190 −0.63 −0.06 −0.073 1.337ATOM 8 O17 UDP 9 −1.211 −11.866 −7.423 −0.21 −0.02 −0.026 1.337 ATOM 9N12 UDP 9 −1.235 −13.006 −5.452 −0.40 −0.20 −0.292 1.337 ATOM 10 H12 UDP9 −1.238 −13.945 −6.007 −0.15 +0.11 +0.393 1.337 ATOM 11 C9 UDP 9 −1.250−13.095 −4.060 −0.71 −0.02 −0.023 1.337 ATOM 12 O18 UDP 9 −1.257 −14.217−3.550 −0.20 −0.02 −0.026 1.337 ATOM 13 C7 UDP 9 −1.230 −11.838 −3.381−0.49 +0.00 +0.000 1.337 ATOM 14 C5 UDP 9 −1.219 −10.701 −4.094 −0.26−0.03 −0.050 1.337 ATOM 15 O21 UDP 9 −3.376 −8.444 −6.193 −0.24 −0.61−0.537 1.337 ATOM 16 H21 UDP 9 −4.076 −8.215 −5.473 +0.07 +0.61 +0.4241.337 ATOM 17 O23 UDP 9 −1.861 −6.872 −7.540 −0.10 −0.10 −0.537 1.337ATOM 18 H23 UDP 9 −1.969 −5.868 −7.735 −0.16 −0.25 +0.424 1.337 ATOM 19C25 UDP 9 0.883 −6.730 −5.102 −0.35 +0.04 +0.113 1.337 ATOM 20 O28 UDP 90.880 −5.339 −5.364 +0.08 −0.11 −0.368 1.337 ATOM 21 P39 UDP 9 2.010−4.237 −5.388 −0.34 +0.88 +1.210 1.337 ATOM 22 O30 UDP 9 1.400 −2.953−4.938 −0.27 −1.16 −0.850 1.337 ATOM 23 O31 UDP 9 3.198 −4.756 −4.643+0.06 −0.76 −0.850 1.337 ATOM 24 O32 UDP 9 2.181 −4.228 −6.973 +0.01−0.33 −0.510 1.337 ATOM 25 P33 UDP 9 3.454 −4.336 −7.935 −0.65 +1.31+1.210 1.337 ATOM 26 O36 UDP 9 4.342 −3.301 −7.344 −0.27 −1.68 −0.8501.337 ATOM 27 O35 UDP 9 3.133 −4.308 −9.385 −0.19 −0.21 −0.255 1.337ATOM 28 O34 UDP 9 4.032 −5.824 −7.689 −0.09 −0.92 −0.850 1.337 TERENDMDL MODEL 18 USER Run = 18 USER Cluster Rank = 9 USER Number ofconformations in this cluster = 5 USER USER RMSD from referencestructure = 1.488 A USER USER Estimated Free Energy of Binding = −7.78kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+1.97e−06  [Temperature = 298.15 K.] USER USER Final Docked Energy =−10.89 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −10.27 kcal/mol USER (2) Final Internal Energy of Ligand = −0.62kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −0.933032 −7.725676−5.704241 USER NEWDPF quat0 −0.183935 −0.981472 0.053677 21.916061 USERNEWDPF ndihe 8 USER NEWDPF dihe0 23.10 75.74 50.86 22.04 −13.62 180.00−65.54 −176.89 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 9−0.757 −9.151 −6.250 −0.50 +0.10 +0.174 1.488 ATOM 2 C1 UDP 9 −1.855−8.088 −6.227 −0.44 +0.06 +0.113 1.488 ATOM 3 C3 UDP 9 −1.025 −6.819−6.529 +0.03 +0.00 +0.113 1.488 ATOM 4 O16 UDP 9 0.303 −8.519 −5.540+0.00 −0.11 −0.227 1.488 ATOM 5 C14 UDP 9 0.325 −7.105 −5.874 −0.39+0.03 +0.113 1.488 ATOM 6 N10 UDP 9 −1.078 −10.376 −5.506 −0.32 +0.03+0.039 1.488 ATOM 7 C11 UDP 9 −1.216 −11.553 −6.187 −0.68 −0.06 −0.0731.488 ATOM 8 O17 UDP 9 −1.077 −11.617 −7.411 −0.25 −0.02 −0.026 1.488ATOM 9 N12 UDP 9 −1.501 −12.665 −5.434 −0.44 −0.21 −0.292 1.488 ATOM 10H12 UDP 9 −1.597 −13.610 −5.968 −0.25 +0.08 +0.393 1.488 ATOM 11 C9 UDP9 −1.682 −12.699 −4.052 −0.60 −0.02 −0.023 1.488 ATOM 12 O18 UDP 9−1.928 −13.785 −3.525 −0.09 −0.02 −0.026 1.488 ATOM 13 C7 UDP 9 −1.532−11.436 −3.399 −0.44 +0.00 +0.000 1.488 ATOM 14 C5 UDP 9 −1.258 −10.343−4.127 −0.26 −0.03 −0.050 1.488 ATOM 15 O21 UDP 9 −2.781 −8.311 −7.264−0.23 −0.41 −0.537 1.488 ATOM 16 H21 UDP 9 −3.671 −8.644 −6.865 +0.07+0.46 +0.424 1.488 ATOM 17 O23 UDP 9 −0.864 −6.751 −7.950 −0.04 −0.01−0.537 1.488 ATOM 18 H23 UDP 9 −1.090 −5.802 −8.276 −0.27 −0.25 +0.4241.488 ATOM 19 C25 UDP 9 0.548 −6.307 −4.588 −0.30 +0.04 +0.113 1.488ATOM 20 O28 UDP 9 1.745 −5.566 −4.741 +0.10 −0.20 −0.368 1.488 ATOM 21P39 UDP 9 2.089 −4.192 −5.438 −0.35 +0.90 +1.210 1.488 ATOM 22 O30 UDP 90.886 −3.318 −5.333 −0.27 −1.01 −0.850 1.488 ATOM 23 O31 UDP 9 3.382−3.686 −4.881 +0.03 −0.88 −0.850 1.488 ATOM 24 O32 UDP 9 2.197 −4.790−6.911 +0.03 −0.30 −0.510 1.488 ATOM 25 P33 UDP 9 3.424 −5.017 −7.910−0.65 +1.17 +1.210 1.488 ATOM 26 O36 UDP 9 4.064 −3.676 −7.882 −0.33−1.36 −0.850 1.488 ATOM 27 O35 UDP 9 3.054 −5.643 −9.206 −0.17 −0.22−0.255 1.488 ATOM 28 O34 UDP 9 4.345 −6.130 −7.186 +0.01 −1.00 −0.8501.488 TER ENDMDL MODEL 13 USER Run = 13 USER Cluster Rank = 9 USERNumber of conformations in this cluster = 5 USER USER RMSD fromreference structure = 1.129 A USER USER Estimated Free Energy of Binding= −8.12 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+1.11e−06  [Temperature = 298.15 K] USER USER Final Docked Energy =−10.82 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −10.61 kcal/mol USER (2) Final Internal Energy of Ligand = −0.20kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.302796 −7.926836−5.187975 USER NEWDPF quat0 0.777049 0.235348 0.583786 6.172968 USERNEWDPF ndihe 8 USER NEWDPF dihe0 34.05 44.04 −38.20 179.83 4.99 −20.08−14.04 178.49 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 9−1.319 −9.253 −5.963 −0.46 +0.10 +0.174 1.129 ATOM 2 C1 UDP 9 −2.347−8.296 −5.360 −0.37 +0.07 +0.113 1.129 ATOM 3 C3 UDP 9 −1.737 −6.934−5.769 −0.35 +0.03 +0.113 1.129 ATOM 4 O16 UDP 9 −0.082 −8.630 −5.635+0.01 −0.11 −0.227 1.129 ATOM 5 C14 UDP 9 −0.231 −7.187 −5.738 −0.36+0.03 +0.113 1.129 ATOM 6 N10 UDP 9 −1.287 −10.584 −5.344 −0.32 +0.03+0.039 1.129 ATOM 7 C11 UDP 9 −1.270 −11.692 −6.144 −0.66 −0.06 −0.0731.129 ATOM 8 O17 UDP 9 −1.280 −11.607 −7.374 −0.27 −0.02 −0.026 1.129ATOM 9 N12 UDP 9 −1.226 −12.906 −5.505 −0.41 −0.21 −0.292 1.129 ATOM 10H12 UDP 9 −1.196 −13.795 −6.136 −0.13 +0.11 +0.393 1.129 ATOM 11 C9 UDP9 −1.217 −13.111 −4.126 −0.72 −0.02 −0.023 1.129 ATOM 12 O18 UDP 9−1.169 −14.270 −3.711 −0.24 −0.02 −0.026 1.129 ATOM 13 C7 UDP 9 −1.242−11.914 −3.344 −0.52 +0.00 +0.000 1.129 ATOM 14 C5 UDP 9 −1.290 −10.723−3.959 −0.26 −0.03 −0.050 1.129 ATOM 15 O21 UDP 9 −3.601 −8.463 −5.978−0.16 −0.66 −0.537 1.129 ATOM 16 H21 UDP 9 −4.297 −8.743 −5.273 +0.07+0.51 +0.424 1.129 ATOM 17 O23 UDP 9 −2.153 −6.676 −7.114 −0.15 −0.13−0.537 1.129 ATOM 18 H23 UDP 9 −2.943 −6.017 −7.109 −0.06 +0.19 +0.4241.129 ATOM 19 C25 UDP 9 0.461 −6.541 −4.536 −0.30 +0.04 +0.113 1.129ATOM 20 O28 UDP 9 0.483 −5.142 −4.751 +0.08 −0.13 −0.368 1.129 ATOM 21P39 UDP 9 1.646 −4.088 −4.914 −0.31 +0.94 +1.210 1.129 ATOM 22 O30 UDP 91.032 −2.730 −4.896 −0.31 −1.66 −0.850 1.129 ATOM 23 O31 UDP 9 2.712−4.396 −3.911 +0.09 −0.68 −0.850 1.129 ATOM 24 O32 UDP 9 2.014 −4.496−6.410 +0.05 −0.30 −0.510 1.129 ATOM 25 P33 UDP 9 2.802 −3.749 −7.584−0.58 +1.12 +1.210 1.129 ATOM 26 O36 UDP 9 2.110 −2.433 −7.595 −0.09−0.88 −0.850 1.129 ATOM 27 O35 UDP 9 2.931 −4.537 −8.836 −0.14 −0.21−0.255 1.129 ATOM 28 O34 UDP 9 4.319 −3.617 −7.044 −0.18 −1.60 −0.8501.129 TER ENDMDL MODEL  3 USER Run = 3 USER Cluster Rank = 10 USERNumber of conformations in this cluster = 1 USER USER RMSD fromreference structure = 2.420 A USER USER Estimated Free Energy of Binding= −8.29 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+8.34e−07  [Temperature = 298.15 K] USER USER Final Docked Energy =−11.12 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −10.78 kcal/mol USER (2) Final Internal Energy of Ligand = −0.34kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −0.045885 −7.584484−4.823250 USER NEWDPF quat0 −0.810371 −0.575655 0.109182 −79.293267 USERNEWDPF ndihe 8. USER NEWDPF dihe0 37.74 40.69 86.97 −109.13 −6.73 −57.52−25.38 −167.24 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 10−1.107 −7.675 −5.930 −0.40 +0.06 +0.174 2.420 ATOM 2 C1 UDP 10 −1.049−7.874 −4.416 −0.30 +0.04 +0.113 2.420 ATOM 3 C3 UDP 10 −0.165 −6.672−4.008 −0.27 +0.04 +0.113 2.420 ATOM 4 O16 UDP 10 0.237 −7.333 −6.252+0.03 −0.07 −0.227 2.420 ATOM 5 C14 UDP 10 0.785 −6.502 −5.192 −0.34+0.04 +0.113 2.420 ATOM 6 N10 UDP 10 −1.416 −8.891 −6.695 −0.28 +0.02+0.039 2.420 ATOM 7 C11 UDP 10 −2.515 −8.907 −7.507 −0.59 −0.05 −0.0732.420 ATOM 8 O17 UDP 10 −3.256 −7.927 −7.619 −0.29 −0.02 −0.026 2.420ATOM 9 N12 UDP 10 −2.742 −10.067 −8.205 −0.41 −0.17 −0.292 2.420 ATOM 10H12 UDP 10 −3.607 −10.082 −8.867 +0.02 +0.18 +0.393 2.420 ATOM 11 C9 UDP10 −1.971 −11.228 −8.145 −0.85 −0.01 −0.023 2.420 ATOM 12 O18 UDP 10−2.308 −12.185 −8.844 −0.40 −0.01 −0.026 2.420 ATOM 13 C7 UDP 10 −0.841−11.150 −7.274 −0.71 +0.00 +0.000 2.420 ATOM 14 C5 UDP 10 −0.614 −10.022−6.584 −0.64 −0.03 −0.050 2.420 ATOM 15 O21 UDP 10 −2.331 −7.739 −3.850+0.12 −0.24 −0.537 2.420 ATOM 16 H21 UDP 10 −2.568 −8.593 −3.326 +0.11+0.20 +0.424 2.420 ATOM 17 O23 UDP 10 −1.026 −5.532 −3.916 +0.09 −0.14−0.537 2.420 ATOM 18 H23 UDP 10 −1.301 −5.387 −2.935 +0.11 +0.12 +0.4242.420 ATOM 19 C25 UDP 10 2.208 −6.977 −4.891 −0.47 +0.06 +0.113 2.420ATOM 20 O28 UDP 10 2.884 −5.923 −4.230 +0.04 −0.27 −0.368 2.420 ATOM 21P39 UDP 10 4.407 −5.534 −4.086 −0.64 +1.45 +1.210 2.420 ATOM 22 O30 UDP10 4.872 −6.011 −2.752 −0.45 −1.45 −0.850 2.420 ATOM 23 O31 UDP 10 5.137−6.007 −5.301 −0.04 −1.25 −0.850 2.420 ATOM 24 O32 UDP 10 4.159 −3.960−4.040 −0.04 −0.59 −0.510 2.420 ATOM 25 P33 UDP 10 3.771 −2.882 −5.156−0.58 +1.45 +1.210 2.420 ATOM 26 O36 UDP 10 4.782 −3.185 −6.203 −0.03−1.79 −0.850 2.420 ATOM 27 O35 UDP 10 3.615 −1.496 −4.644 −0.12 −0.27−0.255 2.420 ATOM 28 O34 UDP 10 2.283 −3.296 −5.630 +0.03 −0.81 −0.8502.420 TER ENDMDL MODEL  5 USER Run = 5 USER Cluster Rank = 11 USERNumber of conformations in this cluster = 2 USER USER RMSD fromreference structure = 2.081 A USER USER Estimated Free Energy of Binding= −8.44 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+6.52e−07  [Temperature = 298.15 K] USER USER Final Docked Energy =−10.98 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −10.93 kcal/mol USER (2) Final Internal Energy of Ligand = −0.05kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.012566 −8.074526−5.325992 USER NEWDPF quat0 0.706358 −0.697817 0.118782 0.464725 USERNEWDPF ndihe 8 USER NEWDPF dihe0 −5.40 87.91 3.44 172.65 5.48 −104.32−116.53 −123.56 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 11−1.090 −9.454 −5.997 −0.49 +0.10 +0.174 2.081 ATOM 2 C1 UDP 11 −2.072−8.392 −5.504 −0.38 +0.07 +0.113 2.081 ATOM 3 C3 UDP 11 −1.367 −7.106−5.995 −0.38 +0.03 +0.113 2.081 ATOM 4 O16 UDP 11 0.173 −8.883 −5.677−0.01 −0.12 −0.227 2.081 ATOM 5 C14 UDP 11 0.119 −7.447 −5.895 −0.41+0.04 +0.113 2.081 ATOM 6 N10 UDP 11 −1.160 −10.732 −5.277 −0.34 +0.03+0.039 2.081 ATOM 7 C11 UDP 11 −1.181 −11.899 −5.989 −0.64 −0.06 −0.0732.081 ATOM 8 O17 UDP 11 −1.141 −11.910 −7.221 −0.17 −0.02 −0.026 2.081ATOM 9 N12 UDP 11 −1.233 −13.059 −5.257 −0.49 −0.20 −0.292 2.081 ATOM 10H12 UDP 11 −1.233 −13.995 −5.817 −0.19 +0.16 +0.393 2.081 ATOM 11 C9 UDP11 −1.286 −13.155 −3.867 −0.69 −0.02 −0.023 2.081 ATOM 12 O18 UDP 11−1.322 −14.278 −3.363 −0.16 −0.02 −0.026 2.081 ATOM 13 C7 UDP 11 −1.268−11.901 −3.181 −0.51 +0.00 +0.000 2.081 ATOM 14 C5 UDP 11 −1.222 −10.761−3.887 −0.20 −0.03 −0.050 2.081 ATOM 15 O21 UDP 11 −3.317 −8.530 −6.149−0.25 −0.57 −0.537 2.081 ATOM 16 H21 UDP 11 −3.855 −9.284 −5.699 +0.08+0.42 +0.424 2.081 ATOM 17 O23 UDP 11 −1.727 −6.930 −7.370 −0.07 −0.09−0.537 2.081 ATOM 18 H23 UDP 11 −1.827 −5.926 −7.572 −0.21 −0.29 +0.4242.081 ATOM 19 C25 UDP 11 0.816 −6.752 −4.724 −0.34 +0.04 +0.113 2.081ATOM 20 O28 UDP 11 2.199 −7.040 −4.812 −0.01 −0.20 −0.368 2.081 ATOM 21P39 UDP 11 3.492 −6.332 −4.248 −0.56 +1.02 +1.210 2.081 ATOM 22 O30 UDP11 4.675 −7.104 −4.725 −0.23 −0.94 −0.850 2.081 ATOM 23 O31 UDP 11 3.419−4.875 −4.577 +0.04 −0.80 −0.850 2.081 ATOM 24 O32 UDP 11 3.202 −6.676−2.720 −0.02 −0.36 −0.510 2.081 ATOM 25 P33 UDP 11 3.687 −6.025 −1.342−0.61 +1.07 +1.210 2.081 ATOM 26 O36 UDP 11 5.157 −5.971 −1.558 −0.40−1.81 −0.850 2.081 ATOM 27 O35 UDP 11 3.132 −6.674 −0.126 −0.09 −0.14−0.255 2.081 ATON 28 O34 UDP 11 3.035 −4.547 −1.332 +0.06 −0.57 −0.8502.081 TER ENDMDL MODEL 28 USER Run = 28 USER Cluster Rank = 11 USERNumber of conformations in this cluster = 2 USER USER RMSD fromreference structure = 2.009 A USER USER Estimated Free Energy of Binding= −8.27 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+8.63e−07  [Temperature = 298.15 K] USER USER Final Docked Energy =−10.64 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −10.76 kcal/mol USER (2) Final Internal Energy of Ligand = +0.13kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.048830 −8.018897−5.305900 USER NEWDPF quat0 0.073887 −0.957739 −0.277987 −0.254508 USERNEWDPF ndihe 8 USER NEWDPF dihe0 30.49 117.86 −5.93 105.75 4.25 −52.96−74.13 −107.76 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 11−1.133 −9.402 −5.968 −0.48 +0.10 +0.174 2.009 ATOM 2 C1 UDP 11 −2.110−8.337 −5.471 −0.37 +0.07 +0.113 2.009 ATOM 3 C3 UDP 11 −1.410 −7.055−5.978 −0.38 +0.03 +0.113 2.009 ATOM 4 O16 UDP 11 0.134 −8.830 −5.664−0.01 −0.12 −0.227 2.009 ATOM 5 C14 UDP 11 0.077 −7.395 −5.890 −0.40+0.03 +0.113 2.009 ATOM 6 N10 UDP 11 −1.195 −10.676 −5.239 −0.33 +0.03+0.039 2.009 ATOM 7 C11 UDP 11 −1.249 −11.846 −5.944 −0.67 −0.06 −0.0732.009 ATOM 8 O17 UDP 11 −1.244 −11.864 −7.177 −0.23 −0.02 −0.026 2.009ATOM 9 N12 UDP 11 −1.291 −13.002 −5.205 −0.48 −0.21 −0.292 2.009 ATOM 10H12 UDP 11 −1.317 −13.941 −5.760 −0.19 +0.15 +0.393 2.009 ATOM 11 C9 UDP11 −1.305 −13.090 −3.814 −0.68 −0.02 −0.023 2.009 ATOM 12 O18 UDP 11−1.338 −14.211 −3.303 −0.14 −0.02 −0.026 2.009 ATOM 13 C7 UDP 11 −1.255−11.833 −3.135 −0.49 +0.00 +0.000 2.009 ATOM 14 C5 UDP 11 −1.218 −10.697−3.848 −0.18 −0.03 −0.050 2.009 ATOM 15 O21 UDP 11 −3.361 −8.480 −6.103−0.24 −0.59 −0.537 2.009 ATOM 16 H21 UDP 11 −4.076 −8.716 −5.400 +0.07+0.49 +0.424 2.009 ATOM 17 O23 UDP 11 −1.784 −6.886 −7.349 −0.07 −0.09−0.537 2.009 ATOM 18 H23 UDP 11 −1.417 −5.991 −7.698 −0.24 −0.31 +0.4242.009 ATOM 19 C25 UDP 11 0.785 −6.692 −4.730 −0.33 +0.04 +0.113 2.009ATOM 20 O28 UDP 11 1.975 −6.116 −5.236 +0.07 −0.19 −0.368 2.009 ATOM 21P39 UDP 11 3.381 −5.792 −4.596 −0.50 +1.03 +1.210 2.009 ATOM 22 O30 UDP11 4.395 −6.648 −5.275 −0.14 −0.89 −0.850 2.009 ATOM 23 O31 UDP 11 3.582−4.311 −4.610 +0.02 −0.87 −0.850 2.009 ATOM 24 O32 UDP 11 3.038 −6.395−3.161 −0.03 −0.36 −0.510 2.009 ATOM 25 P33 UDP 11 3.758 −6.301 −1.736−0.55 +1.13 +1.210 2.009 ATOM 26 O36 UDP 11 5.151 −6.671 −2.099 −0.54−1.69 −0.850 2.009 ATOM 27 O35 UDP 11 3.053 −7.018 −0.642 −0.06 −0.13−0.255 2.009 ATOM 28 O34 UDP 11 3.647 −4.744 −1.320 +0.04 −0.75 −0.8502.009 TER ENDMDL MODEL 41 USER Run = 41 USER Cluster Rank = 12 USERNumber of conformations in this cluster = 1 USER USER RMSD fromreference structure = 2.122 A USER USER Estimated Free Energy of Binding= −8.78 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+3.64e−07  [Temperature = 298.15 K] USER USER Final Docked Energy =−10.75 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −11.27 kcal/mol USER (2) Final Internal Energy of Ligand = +0.52kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 0.614825 −7.020692−6.505622 USER NEWDPF quat0 0.444788 0.808872 0.384564 −35.773088 USERNEWDPF ndihe 8 USER NEWDPF dihe0 45.04 77.48 87.45 −0.60 176.90 −18.84−2.33 50.25 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 12 0.432−8.512 −6.826 −0.60 +0.09 +0.174 2.122 ATOM 2 C1 UDP 12 −0.303 −7.205−7.120 −0.47 +0.02 +0.113 2.122 ATOM 3 C3 UDP 12 −0.891 −6.277 −7.445−0.46 +0.02 +0.113 2.122 ATOM 4 O16 UDP 12 −1.537 −8.078 −6.041 −0.08−0.11 −0.227 2.122 ATOM 5 C14 UDP 12 −2.010 −6.800 −6.547 −0.49 +0.06+0.113 2.122 ATOM 6 N10 UDP 12 −0.319 −9.460 −5.992 −0.33 +0.02 +0.0392.122 ATOM 7 C11 UDP 12 −0.796 −9.050 −4.779 −0.28 −0.04 −0.073 2.122ATOM 8 O17 UDP 12 −0.617 −7.903 −4.363 +0.08 −0.01 −0.026 2.122 ATOM 9N12 UDP 12 −1.501 −9.978 −4.054 −0.22 −0.17 −0.292 2.122 ATOM 10 H12 UDP12 −1.900 −9.654 −3.093 +0.10 +0.19 +0.393 2.122 ATOM 11 C9 UDP 12−1.755 −11.297 −4.431 −0.48 −0.02 −0.023 2.122 ATOM 12 O18 UDP 12 −2.413−12.003 −3.665 +0.00 −0.02 −0.026 2.122 ATOM 13 C7 UDP 12 −1.224 −11.666−5.705 −0.66 +0.00 +0.000 2.122 ATOM 14 C5 UDP 12 −0.529 −10.768 −6.419−0.68 −0.04 −0.050 2.122 ATOM 15 O21 UDP 12 −1.123 −7.344 −8.257 −0.01−0.16 −0.537 2.122 ATOM 16 H21 UDP 12 −2.068 −6.993 −8.045 +0.01 +0.14+0.424 2.122 ATOM 17 O23 UDP 12 1.233 −6.499 −8.817 −0.14 −0.26 −0.5372.122 ATOM 18 H23 UDP 12 1.363 −5.594 −9.289 +0.05 +0.20 +0.424 2.122ATOM 19 C25 UDP 12 2.301 −5.885 −5.356 −0.39 +0.07 +0.113 2.122 ATOM 20O28 UDP 12 2.691 −4.623 −5.866 +0.07 −0.29 −0.368 2.122 ATOM 21 P39 UDP12 4.025 −3.784 −5.780 −0.55 +1.66 +1.210 2.122 ATOM 22 O30 UDP 12 5.068−4.653 −5.164 −0.09 −1.45 −0.850 2.122 ATOM 23 O31 UDP 12 4.302 −3.191−7.125 −0.26 −1.63 −0.850 2.122 ATOM 24 O32 UDP 12 3.482 −2.743 −4.703−0.01 −0.55 −0.510 2.122 ATOM 25 P33 UDP 12 2.458 −1.518 −4.786 −0.63+1.47 +1.210 2.122 ATOM 26 O36 UDP 12 3.004 −0.772 −5.950 −0.08 −1.24−0.850 2.122 ATOM 27 O35 UDP 12 2.224 −0.823 −3.494 −0.09 −0.20 −0.2552.122 ATOM 28 O34 UDP 12 1.032 −2.195 −5.131 −0.40 −1.92 −0.850 2.122TER ENDMDL MODEL 47 USER Run = 47 USER Cluster Rank = 13 USER Number ofconformations in this cluster = 1 USER USER RMSD from referencestructure = 8.313 A USER USER Estimated Free Energy of Binding = −8.36kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+7.47e−07  [Temperature = 298.15 K] USER USER Final Docked Energy =−10.74 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −10.85 kcal/mol USER (2) Final Internal Energy of Ligand = +0.11kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.521974 −0.726960−0.369204 USER NEWDPF quat0 0.912797 0.056531 −0.404483 −168.985079 USERNEWDPF ndihe 8 USER NEWDPF dihe0 10.54 21.96 −94.72 180.00 −12.32 168.27−123.42 57.24 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 13−1.120 0.521 0.430 −0.45 −0.08 +0.174 8.313 ATOM 2 C1 UDP 13 −2.114−0.630 0.577 −0.51 −0.07 +0.113 8.313 ATOM 3 C3 UDP 13 −1.237 −1.8190.119 −0.31 −0.03 +0.113 8.313 ATOM 4 O16 UDP 13 −0.488 0.232 −0.811+0.05 +0.02 −0.227 8.313 ATOM 5 C14 UDP 13 −0.321 −1.207 −0.939 −0.31+0.01 +0.113 8.313 ATOM 6 N10 UDP 13 −1.737 1.846 0.280 −0.39 −0.02+0.039 8.313 ATOM 7 C11 UDP 13 −1.533 2.791 1.246 −0.59 +0.07 −0.0738.313 ATOM 8 O17 UDP 13 −0.843 2.564 2.243 −0.02 +0.03 −0.026 8.313 ATOM9 N12 UDP 13 −2.125 4.012 1.041 −0.50 +0.25 −0.292 8.313 ATOM 10 H12 UDP13 −1.954 4.776 1.799 +0.06 −0.41 +0.393 8.313 ATOM 11 C9 UDP 13 −2.9254.367 −0.045 −0.85 +0.01 −0.023 8.313 ATOM 12 O18 UDP 13 −3.377 5.512−0.083 −0.30 +0.02 −0.026 8.313 ATOM 13 C7 UDP 13 −3.105 3.334 −1.017−0.82 +0.00 +0.000 8.313 ATOM 14 C5 UDP 13 −2.535 2.136 −0.822 −0.67+0.02 −0.050 8.313 ATOM 15 O21 UDP 13 −2.480 −0.799 1.926 −0.09 +0.59−0.537 8.313 ATOM 16 H21 UDP 13 −3.365 −0.303 2.107 −0.25 −0.64 +0.4248.313 ATOM 17 O23 UDP 13 −0.460 −2.227 1.249 +0.16 +0.10 −0.537 8.313ATOM 18 H23 UDP 13 −1.044 −2.788 1.883 +0.11 −0.11 +0.424 8.313 ATOM 19C25 UDP 13 −0.695 −1.614 −2.365 −0.35 +0.11 +0.113 8.313 ATOM 20 O28 UDP13 0.199 −0.964 −3.249 −0.16 −0.66 −0.368 8.313 ATOM 21 P39 UDP 13 1.735−1.142 −3.564 −0.50 +1.30 +1.210 8.313 ATOM 22 O30 UDP 13 2.155 −0.007−4.433 −0.23 −0.94 −0.850 8.313 ATOM 23 O31 UDP 13 2.464 −1.354 −2.275+0.05 −0.34 −0.850 8.313 ATOM 24 O32 UDP 13 1.559 −2.460 −4.443 −0.24−0.78 −0.510 8.313 ATOM 25 P33 UDP 13 1.603 −2.737 −6.017 −0.50 +1.31+1.210 8.313 ATOM 26 O36 UDP 13 0.667 −1.694 −6.513 −0.55 −1.23 −0.8508.313 ATOM 27 O35 UDP 13 1.407 −4.160 −6.397 +0.03 −0.11 −0.255 8.313ATOM 28 O34 UDP 13 3.127 −2.421 −6.450 −0.08 −1.04 −0.850 8.313 TERENDMDL MODEL 11 USER Run = 11 USER Cluster Rank = 14 USER Number ofconformations in this cluster = 1 USER USER RMSD from referencestructure = 9.257 A USER USER Estimated Free Energy of Binding = −8.26kcal/mol [=(1) + (3)] USER Estimated Inhibition Constant, Ki =+8.86e−07  [Temperature = 298.15 K] USER USER Final Docked Energy =−10.21 kcal/mol [=(1) + (2)] USER USER (1) Final Intermolecular Energy =−10.75 kcal/mol USER (2) Final Internal Energy of Ligand = +0.54kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −1.074714 1.2743450.654726 USER NEWDPF quat0 −0.659616 0.137486 0.738921 −150.105716 USERNEWDPF ndihe 8 USER NEWDPF dihe0 50.00 55.60 −31.11 12.36 −178.25 180.00−120.60 179.70 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 14−0.697 2.561 −0.093 −0.54 −0.09 +0.174 9.257 ATOM 2 C1 UDP 14 −0.9132.132 1.357 −0.47 −0.10 +0.113 9.257 ATOM 3 C3 UDP 14 −0.205 0.757 1.353−0.31 −0.06 +0.113 9.257 ATOM 4 O16 UDP 14 −0.956 1.363 −0.815 −0.03+0.05 −0.227 9.257 ATOM 5 C14 UDP 14 −0.446 0.230 −0.061 −0.35 −0.03+0.113 9.257 ATOM 6 N10 UDP 14 −1.659 3.556 −0.587 −0.44 −0.02 +0.0399.257 ATOM 7 C11 UDP 14 −2.996 3.335 −0.410 −0.79 +0.03 −0.073 9.257ATOM 8 O17 UDP 14 −3.420 2.324 0.155 −0.13 +0.01 −0.026 9.257 ATOM 9 N12UDP 14 −3.843 4.308 −0.880 −0.55 +0.13 −0.292 9.257 ATOM 10 H12 UDP 14−4.910 4.148 −0.728 −0.14 −0.31 +0.393 9.257 ATOM 11 C9 UDP 14 −3.4675.481 −1.534 −0.96 +0.01 −0.023 9.257 ATOM 12 O18 UDP 14 −4.354 6.258−1.889 −0.21 +0.01 −0.026 9.257 ATOM 13 C7 UDP 14 −2.057 5.650 −1.694−0.85 +0.00 +0.000 9.257 ATOM 14 C5 UDP 14 −1.221 4.702 −1.243 −0.55+0.02 −0.050 9.257 ATOM 15 O21 UDP 14 −0.250 3.009 2.237 −0.02 +0.66−0.537 9.257 ATOM 16 H21 UDP 14 −0.872 3.241 3.025 −0.01 −0.72 +0.4249.257 ATOM 17 O23 UDP 14 1.193 1.006 1.541 +0.14 +0.20 −0.537 9.257 ATOM18 H23 UDP 14 1.483 0.650 2.461 +0.11 −0.16 +0.424 9.257 ATOM 19 C25 UDP14 −1.483 −0.893 −0.112 −0.42 −0.04 +0.113 9.257 ATOM 20 O28 UDP 14−1.593 −1.318 −1.458 −0.01 +0.02 −0.368 9.257 ATOM 21 P39 UDP 14 −0.749−2.303 −2.357 −0.24 +1.11 +1.210 9.257 ATOM 22 O30 UDP 14 0.000 −3.217−1.448 +0.16 −0.32 −0.850 9.257 ATOM 23 O31 UDP 14 −1.655 −2.910 −3.380−0.36 −1.03 −0.850 9.257 ATOM 24 O32 UDP 14 0.233 −1.186 −2.929 −0.28−0.75 −0.510 9.257 ATOM 25 P33 UDP 14 1.607 −1.252 −3.744 −0.46 +1.54+1.210 9.257 ATOM 26 O36 UDP 14 2.386 −2.200 −2.906 +0.06 −0.61 −0.8509.257 ATOM 27 O35 UDP 14 2.175 0.074 −4.101 −0.18 −0.22 −0.255 9.257ATOM 28 O34 UDP 14 1.211 −1.905 −5.168 −0.48 −1.77 −0.850 9.257 TERENDMDL MODEL  7 USER Run = 7 USER Cluster Rank = 15 USER Number ofconformations in this cluster = 1 USER USER RMSD from referencestructure = 8.035 A USER USER Estimated Free Energy of Binding = −9.09kcal/mol [=(1) + (3)] USER Estimated Inhibition Constant, Ki =+2.18e−07  [Temperature = 298.15 K] USER USER Final Docked Energy =−10.07 kcal/mol [=(1) + (2)] USER USER (1) Final Intermolecular Energy =−11.58 kcal/mol USER (2) Final Internal Energy of Ligand = +1.51kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 −0.323475 −0.046387−1.524826 USER NEWDPF quat0 0.962843 0.192599 −0.189314 −162.709260 USERNEWDPF ndihe 8 USER NEWDPF dihe0 40.34 30.33 −46.04 −179.95 62.45 −78.6010.17 179.76 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 15−0.544 −0.997 −0.419 −0.43 −0.04 +0.174 8.035 ATOM 2 C1 UDP 15 −1.260−0.248 −0.944 −0.48 −0.01 +0.113 8.035 ATOM 3 C3 UDP 15 −0.056 −1.192−1.168 −0.30 +0.02 +0.113 8.035 ATOM 4 O16 UDP 15 0.588 1.090 −1.276+0.03 +0.00 −0.227 8.035 ATOM 5 C14 UDP 15 1.075 −0.248 −1.573 −0.36+0.03 +0.113 8.035 ATOM 6 N10 UDP 15 −1.293 2.249 −0.588 −0.37 −0.01+0.039 8.035 ATOM 7 C11 UDP 15 −0.662 3.440 −0.358 −0.56 +0.04 −0.0738.035 ATOM 8 O17 UDP 15 0.521 3.494 −0.015 +0.02 +0.02 −0.026 8.035 ATOM9 N12 UDP 15 −1.411 4.574 −0.547 −0.32 +0.20 −0.292 8.035 ATOM 10 H12UDP 15 −0.911 5.528 −0.382 +0.03 −0.56 +0.393 8.035 ATOM 11 C9 UDP 15−2.752 4.621 −0.928 −0.89 +0.01 −0.023 8.035 ATOM 12 O18 UDP 15 −3.2805.727 −1.061 −0.29 +0.01 −0.026 8.035 ATOM 13 C7 UDP 15 −3.356 3.344−1.146 −0.75 +0.00 +0.000 8.035 ATOM 14 C5 UDP 15 −2.634 2.230 −0.959−0.63 +0.02 −0.050 8.035 ATOM 15 O21 UDP 15 −2.110 −0.783 0.043 −0.05+0.28 −0.537 8.035 ATOM 16 H21 UDP 15 −3.062 −0.879 −0.338 −0.27 −0.37+0.424 8.035 ATOM 17 O23 UDP 15 0.248 −1.790 0.097 +0.17 +0.00 −0.5378.035 ATOM 18 H23 UDP 15 −0.328 −2.632 0.226 +0.11 −0.01 +0.424 8.035ATOM 19 C25 UDP 15 1.412 −0.321 −3.063 −0.22 +0.08 +0.113 8.035 ATOM 20O28 UDP 15 1.531 −1.688 −3.412 −0.16 −0.44 −0.368 8.035 ATOM 21 P39 UDP15 1.925 −2.437 −4.744 −0.46 +1.56 +1.210 8.035 ATOM 22 O30 UDP 15 1.649−3.889 −4.546 +0.05 −0.74 −0.850 8.035 ATOM 23 O31 UDP 15 1.267 −1.743−5.894 −0.59 −1.45 −0.850 8.035 ATOM 24 O32 UDP 15 3.489 −2.161 −4.619−0.05 −0.54 −0.510 8.035 ATOM 25 P33 UDP 15 4.782 −2.940 −5.147 −0.65+1.95 +1.210 8.035 ATOM 26 O36 UDP 15 4.492 −4.320 −4.675 −0.10 −1.14−0.850 8.035 ATOM 27 O35 UDP 15 6.074 −2.289 −4.808 −0.41 −0.55 −0.2558.035 ATOM 28 O34 UDP 15 4.699 −2.834 −6.757 −0.13 −1.89 −0.850 8.035TER ENDMDL MODEL 19 USER Run = 19 USER Cluster Rank = 16 USER Number ofconformations in this cluster = 1 USER USER RMSD from referencestructure = 4.207 A USER USER Estimated Free Energy of Binding = −7.01kcal/mol [=(1) + (3)] USER Estimated Inhibition Constant, Ki =+7.33e−06  [Temperature = 298.15 K] USER USER Final Docked Energy =−9.69 kcal/mol [=(1) + (2)] USER USER (1) Final Intermolecular Energy =−9.50 kcal/mol USER (2) Final Internal Energy of Ligand = −0.20 kcal/molUSER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USER DPF =ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about −1.222000−8.102000 −5.172000 USER NEWDPF tran0 −0.979803 −4.544452 −2.904171 USERNEWDPF quat0 0.536869 0.454790 −0.710589 95.326407 USER NEWDPF ndihe 8USER NEWDPF dihe0 −6.06 40.91 −28.38 30.29 6.49 −154.36 −81.51 22.93USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 16 −2.370 −4.104−3.387 −0.42 +0.04 +0.174 4.207 ATOM 2 C1 UDP 16 −1.530 −3.968 −2.117−0.27 +0.03 +0.113 4.207 ATOM 3 C3 UDP 16 −0.143 −3.661 −2.728 −0.23+0.09 +0.113 4.207 ATOM 4 O16 UDP 16 −1.521 −4.861 −4.242 +0.02 −0.04−0.227 4.207 ATOM 5 C14 UDP 16 −0.143 −4.445 −4.039 −0.26 +0.07 +0.1134.207 ATOM 6 N10 UDP 16 −3.600 −4.890 −3.226 −0.30 +0.00 +0.039 4.207ATOM 7 C11 UDP 16 −4.768 −4.419 −3.757 −0.56 +0.00 −0.073 4.207 ATOM 8O17 UDP 16 −4.819 −3.351 −4.371 +0.25 +0.00 −0.026 4.207 ATOM 9 N12 UDP16 −5.878 −5.206 −3.585 −0.43 +0.02 −0.292 4.207 ATOM 10 H12 UDP 16−6.811 −4.846 −4.019 −0.26 −0.18 +0.393 4.207 ATOM 11 C9 UDP 16 −5.928−6.423 −2.905 −0.54 −0.01 −0.023 4.207 ATOM 12 O18 UDP 16 −7.008 −7.012−2.846 −0.17 −0.01 −0.026 4.207 ATOM 13 C7 UDP 16 −4.677 −6.858 −2.367−0.30 +0.00 +0.000 4.207 ATOM 14 C5 UDP 16 −3.586 −6.093 −2.526 −0.27−0.01 −0.050 4.207 ATOM 15 O21 UDP 16 −1.968 −2.872 −1.349 +0.12 +0.08−0.537 4.207 ATOM 16 H21 UDP 16 −2.809 −3.137 −0.818 −0.16 −0.22 +0.4244.207 ATOM 17 O23 UDP 16 −0.109 −2.258 −3.007 −0.28 −1.11 −0.537 4.207ATOM 18 H23 UDP 16 0.363 −1.766 −2.237 +0.10 +0.36 +0.424 4.207 ATOM 19C25 UDP 16 0.738 −5.694 −3.990 −0.26 +0.05 +0.113 4.207 ATOM 20 O28 UDP16 1.420 −5.791 −5.227 +0.09 −0.16 −0.368 4.207 ATOM 21 P39 UDP 16 2.920−5.563 −5.660 −0.43 +0.92 +1.210 4.207 ATOM 22 O30 UDP 16 3.791 −6.113−4.583 −0.05 −0.80 −0.850 4.207 ATOM 23 O31 UDP 16 3.100 −6.084 −7.050−0.02 −0.66 −0.850 4.207 ATOM 24 O32 UDP 16 2.870 −3.973 −5.556 +0.06−0.47 −0.510 4.207 ATOM 25 P33 UDP 16 3.993 −2.838 −5.623 −0.62 +1.64+1.210 4.207 ATOM 26 O36 UDP 16 4.978 −3.358 −4.639 −0.17 −1.33 −0.8504.207 ATOM 27 O35 UDP 16 3.474 −1.451 −5.501 −0.16 −0.31 −0.255 4.207ATOM 28 O34 UDP 16 4.566 −2.912 −7.132 −0.07 −1.90 −0.850 4.207 TERENDMDL MODEL 45 USER Run = 45 USER Cluster Rank = 17 USER Number ofconformations in this cluster = 1 USER USER RMSD from referencestructure = 6.471 A USER USER Estimated Free Energy of Binding = −7.96kcal/mol [=(1) + (3)] USER Estimated Inhibition Constant, Ki =+1.47e−06  [Temperature = 298.15 K] USER USER Final Docked Energy =−9.26 kcal/mol [=(1) + (2)] USER USER (1) Final Intermolecular Energy =−10.45 kcal/mol USER (2) Final Internal Energy of Ligand = +1.19kcal/mol USER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USERDPF = ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about−1.222000 −8.102000 −5.172000 USER NEWDPF tran0 2.363581 −2.545108−3.968424 USER NEWDPF quat0 −0.722216 0.139035 −0.677549 146.873699 USERNEWDPF ndihe 8 USER NEWDPF dihe0 55.50 79.14 142.50 −48.91 −165.73−80.26 −108.82 −24.10 USER USER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP17 1.450 −1.537 −3.256 −0.42 +0.20 +0.174 6.471 ATOM 2 C1 UDP 17 2.011−1.740 −4.663 −0.56 +0.15 +0.113 6.471 ATOM 3 C3 UDP 17 1.843 −3.270−4.814 −0.37 +0.12 +0.113 6.471 ATOM 4 O16 UDP 17 2.012 −2.628 −2.536+0.09 −0.16 −0.227 6.471 ATOM 5 C14 UDP 17 2.051 −3.799 −3.396 −0.29+0.09 +0.113 6.471 ATOM 6 N10 UDP 17 1.915 −0.317 −2.583 −0.32 +0.02+0.039 6.471 ATOM 7 C11 UDP 17 3.207 0.092 −2.761 −0.54 −0.02 −0.0736.471 ATOM 8 O17 UDP 17 3.996 −0.534 −3.473 −0.08 −0.01 −0.026 6.471ATOM 9 N12 UDP 17 3.576 1.247 −2.117 −0.44 +0.02 −0.292 6.471 ATOM 10H12 UDP 17 4.601 1.589 −2.267 −0.27 −0.10 +0.393 6.471 ATOM 11 C9 UDP 172.766 2.023 −1.289 −0.54 +0.00 −0.023 6.471 ATOM 12 O18 UDP 17 3.2503.040 −0.790 −0.16 +0.00 −0.026 6.471 ATOM 13 C7 UDP 17 1.429 1.540−1.138 −0.50 +0.00 +0.000 6.471 ATOM 14 C5 UDP 17 1.060 0.409 −1.759−0.33 −0.01 −0.050 6.471 ATOM 15 O21 UDP 17 1.212 −1.076 −5.614 −0.74−1.18 −0.537 6.471 ATOM 16 H21 UDP 17 1.815 −0.654 −6.335 +0.05 +1.00+0.424 6.471 ATOM 17 O23 UDP 17 0.491 −3.506 −5.221 −0.21 −0.64 −0.5376.471 ATOM 18 H23 UDP 17 0.478 −4.199 −5.981 −0.17 −0.02 +0.424 6.471ATOM 19 C25 UDP 17 3.401 −4.494 −3.208 −0.32 +0.10 +0.113 6.471 ATOM 20O28 UDP 17 3.356 −5.200 −1.981 −0.03 −0.31 −0.368 6.471 ATOM 21 P39 UDP17 4.408 −6.074 −1.194 −0.59 +1.54 +1.210 6.471 ATOM 22 O30 UDP 17 5.157−6.890 −2.192 −0.38 −1.72 −0.850 6.471 ATOM 23 O31 UDP 17 5.186 −5.179−0.284 −0.35 −1.30 −0.850 6.471 ATOM 24 O32 UDP 17 3.328 −6.984 −0.454−0.06 −0.29 −0.510 6.471 ATOM 25 P33 UDP 17 1.765 −6.809 −0.167 −0.37+0.34 +1.210 6.471 ATOM 26 O36 UDP 17 1.737 −5.445 0.423 +0.14 −0.25−0.850 6.471 ATOM 27 O35 UDP 17 1.141 −7.949 0.553 −0.01 −0.03 −0.2556.471 ATOM 28 O34 UDP 17 1.071 −6.839 −1.626 +0.03 −0.26 −0.850 6.471TER ENDMDL MODEL 37 USER Run = 37 USER Cluster Rank = 18 USER Number ofconformations in this cluster = 1 USER USER RMSD from referencestructure = 5.907 A USER USER Estimated Free Energy of Binding = −5.38kcal/mol [=(1) + (3)] USER Estimated Inhibition Constant, Ki =+1.13e−04  [Temperature = 298.15 K] USER USER Final Docked Energy =−7.90 kcal/mol [=(1) + (2)] USER USER (1) Final Intermolecular Energy =−7.87 kcal/mol USER (2) Final Internal Energy of Ligand = −0.02 kcal/molUSER (3) Torsional Free Energy = +2.49 kcal/mol USER USER USER DPF =ligand_3.dpf USER NEWDPF move ligand.pdbq USER NEWDPF about −1.222000−8.102000 −5.172000 USER NEWDPF tran0 2.658573 −5.712394 −1.136308 USERNEWDPF quat0 0.602972 0.510813 −0.612777 −175.487763 USER NEWDPF ndihe 8USER NEWDPF dihe0 −8.75 31.27 −8.80 82.55 −9.84 28.21 −33.98 65.05 USERUSER Rank x y z vdW Elec q RMS ATOM 1 C19 UDP 18 2.413 −4.726 0.015−0.25 +0.07 +0.174 5.907 ATOM 2 C1 UDP 18 2.899 −6.167 −0.141 −0.46+0.06 +0.113 5.907 ATOM 3 C3 UDP 18 3.826 −6.020 −1.370 −0.63 +0.11+0.113 5.907 ATOM 4 O16 UDP 18 2.152 −4.337 −1.328 +0.12 −0.11 −0.2275.907 ATOM 5 C14 UDP 18 3.156 −4.926 −2.200 −0.38 +0.09 +0.113 5.907ATOM 6 N10 UDP 18 1.143 −4.585 0.739 −0.06 +0.01 +0.039 5.907 ATOM 7 C11UDP 18 1.116 −3.879 1.910 −0.09 −0.01 −0.073 5.907 ATOM 8 O17 UDP 182.130 −3.355 2.376 +0.20 +0.00 −0.026 5.907 ATOM 9 N12 UDP 18 −0.104−3.772 2.530 −0.04 +0.02 −0.292 5.907 ATOM 10 H12 UDP 18 −0.137 −3.1973.455 +0.11 −0.06 +0.393 5.907 ATOM 11 C9 UDP 18 −1.304 −4.329 2.089−0.12 +0.00 −0.023 5.907 ATOM 12 O18 UDP 18 −2.317 −4.133 2.762 +0.13+0.01 −0.026 5.907 ATOM 13 C7 UDP 18 −1.209 −5.060 0.865 −0.09 +0.00+0.000 5.907 ATOM 14 C5 UDP 18 −0.020 −5.175 0.253 −0.10 −0.01 −0.0505.907 ATOM 15 O21 UDP 18 3.652 −6.560 0.982 −0.02 −0.32 −0.537 5.907ATOM 16 H21 UDP 18 3.018 −6.768 1.766 +0.08 +0.16 +0.424 5.907 ATOM 17O23 UDP 18 5.090 −5.551 −0.888 −0.39 −0.97 −0.537 5.907 ATOM 18 H23 UDP18 5.674 −6.354 −0.621 +0.08 +0.80 +0.424 5.907 ATOM 19 C25 UDP 18 2.458−5.464 −3.450 −0.35 +0.07 +0.113 5.907 ATOM 20 O28 UDP 18 3.385 −5.413−4.518 +0.03 −0.32 −0.368 5.907 ATOM 21 P39 UDP 18 4.037 −4.229 −5.334−0.55 +1.52 +1.210 5.907 ATOM 22 O30 UDP 18 5.316 −3.865 −4.660 −0.22−1.49 −0.850 5.907 ATOM 23 O31 UDP 18 4.082 −4.613 −6.778 −0.04 −1.20−0.850 5.907 ATOM 24 O32 UDP 18 2.913 −3.158 −4.973 +0.05 −0.52 −0.5105.907 ATOM 25 P33 UDP 18 2.593 −1.687 −5.512 −0.65 +1.54 +1.210 5.907ATOM 26 O36 UDP 18 3.929 −1.046 −5.394 −0.16 −1.05 −0.850 5.907 ATOM 27O35 UDP 18 1.401 −1.051 −4.893 −0.76 −0.49 −0.255 5.907 ATOM 28 O34 UDP18 2.168 −1.895 −7.057 −0.12 −1.09 0.850 5.907 TER ENDMDL

[0595] TABLE 16 USER Run = 1 USER Cluster Rank = 1 USER Number ofconformations in this cluster = 4 USER USER RMSD from referencestructure = 1.369 A USER USER Estimated Free Energy of Binding = −10.40kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+2.38e−08 [Temperature = 298.15 K] USER USER Final Docked Energy =−13.24 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −12.58 kcal/mol USER (2) Final Internal Energy of Ligand = −0.66kcal/mol USER (3) Torsional Free Energy = +2.18 kcal/mol USER USER USERDPF = test.dpf USER NEWDPF move m_udp.pdbq USER NEWDPF about −1.18200020.257999 9.670000 USER NEWDPF tranO −1.632364 19.512117 9.441649 USERNEWDPF quatO −0.465894 0.713117 0.523838 −10.780137 USER NEWDPF ndihe 7USER NEWDPF dihe0 179.95 136.12 179.58 35.98 90.64 41.18 9.31 USER USERRank x y z vdW Elec q RMS ATOM 1 N1 UD1 1 −1.824 19.845 7.132 −0.42−0.29 −0.211 1.369 ATOM 2 C8 UD1 1 −2.934 20.410 6.502 −0.78 +0.43+0.396 1.369 ATOM 3 N2 UD1 1 −2.631 21.275 5.477 −0.46 −0.28 −0.4401.369 ATOM 4 H2 UD1 1 −3.431 21.710 4.995 −0.31 −0.09 −0.440 1.369 ATOM5 C9 UD1 1 −1.361 21.630 5.017 −0.64 +0.33 +0.396 1.369 ATOM 6 C1O UD1 1−0.270 21.012 5.713 −0.60 +0.00 +0.000 1.369 ATOM 7 C11 UD1 1 −0.53020.159 6.724 −0.61 +0.00 +0.000 1.369 ATOM 8 O6 UD1 1 −4.093 20.1656.828 −0.32 −0.45 −0.396 1.369 ATOM 9 O7 UD1 1 −1.253 22.422 4.077 +0.00−0.25 −0.396 1.369 ATOM 10 C12 UD1 1 −2.066 18.909 8.242 −0.75 +0.50+0.324 1.369 ATOM 11 C13 UD1 1 −1.315 17.578 8.148 −0.81 +0.14 +0.1131.369 ATOM 12 C14 UD1 1 −1.263 17.155 9.615 −0.83 +0.15 +0.113 1.369ATOM 13 C15 UD1 1 −1.262 18.479 10.389 −0.69 +0.19 +0.113 1.369 ATOM 14O9 UD1 1 −1.632 19.512 9.442 −0.17 −0.44 −0.227 1.369 ATOM 15 O8 UD1 1−1.974 16.669 7.289 −0.21 −0.44 −0.537 1.369 ATOM 16 H8 UD1 1 −1.51615.748 7.347 −0.27 +0.11 +0.424 1.369 ATOM 17 O10 UD1 1 −2.344 16.31310.033 −0.15 −0.55 −0.537 1.369 ATOM 18 HO10 UD1 1 −2.424 15.513 9.389−0.18 +0.11 +0.424 1.369 ATOM 19 C16 UD1 1 0.092 18.847 10.951 −0.61+0.22 +0.113 1.369 ATOM 20 O11 UD1 1 0.209 18.367 12.296 −0.28 −0.97−0.368 1.369 ATOM 21 PA UD1 1 −0.060 19.320 13.554 −0.50 +2.45 +1.0191.369 ATOM 22 O1A UD1 1 −0.058 18.406 14.718 −0.41 −0.71 −0.255 1.369ATOM 23 02A UD1 1 −1.384 19.973 13.396 −0.09 −0.46 −0.255 1.369 ATOM 2403A UD1 1 1.061 20.319 13.595 −0.09 −1.14 −0.510 1.369 ATOM 25 PB UD1 12.633 20.205 13.643 −0.59 +2.49 +1.019 1.369 ATOM 26 O1B UD1 1 3.08719.447 14.832 −0.17 −0.66 −0.255 1.369 ATOM 27 O2B UD1 1 3.280 21.53713.510 −0.17 −0.47 −0.255 1.369 ATOM 28 O UD1 1 3.064 19.465 12.291−0.59 −0.81 −0.255 1.369 TER ENDMDL MODEL 4 USER Run = 4 USER ClusterRank = 1 USER Number of conformations in this cluster = 4 USER USER RMSDfrom reference structure = 1.337 A USER USER Estimated Free Energy ofBinding = −10.09 kcal/mol [= (1) + (3)] USER Estimated InhibitionConstant, Ki = +4.03e−08 [Temperature = 298.15 K] USER USER Final DockedEnergy = −13.00 kcal/mol [= (1) + (2)] USER USER (1) FinalIntermolecular Energy = −12.27 kcal/mol USER (2) Final Internal Energyof Ligand = −0.74 kcal/mol USER (3) Torsional Free Energy = +2.18kcal/mol USER USER USER DPF = test.dpf USER NEWDPF move m_udp.pdbq USERNEWDPF about −1.182000 20.257999 9.670000 USER NEWDPF tran0 −1.26592319.405158 9.226950 USER NEWDPF quat0 −0.608979 0.494057 0.620526−12.489947 USER NEWDPF ndihe 7 USER NEWDPF dihe0 −105.04 135.16 −48.9233.68 −14.24 −0.03 −21.94 USER USER Rank x y z vdW Elec q RMS ATOM 1 N1UD1 1 −1.504 19.857 6.942 −0.39 −0.28 −0.211 1.337 ATOM 2 C8 UD1 1−2.609 20.487 6.369 −0.73 +0.43 +0.396 1.337 ATOM 3 N2 UD1 1 −2.30421.391 5.380 −0.45 −0.30 −0.440 1.337 ATOM 4 H2 UD1 1 −3.101 21.8744.940 −0.29 −0.03 +0.440 1.337 ATOM 5 C9 UD1 1 −1.034 21.728 4.904 −0.62+0.36 +0.396 1.337 ATOM 6 C10 UD1 1 0.053 21.042 5.541 −0.59 +0.00+0.000 1.337 ATOM 7 C11 UD1 1 −0.211 20.149 6.515 −0.61 +0.00 +0.0001.337 ATOM 8 O6 UD1 1 −3.768 20.264 6.714 −0.31 −0.44 −0.396 1.337 ATOM9 O7 UD1 1 −0.924 22.561 4.000 −0.01 −0.29 −0.396 1.337 ATOM 10 C12 UD11 −1.749 18.876 8.011 −0.74 +0.47 +0.324 1.337 ATOM 11 C13 UD1 1 −1.04417.528 7.834 −0.68 +0.14 +0.113 1.337 ATOM 12 C14 UD1 1 −0.971 17.0329.277 −0.84 +0.15 +0.113 1.337 ATOM 13 C15 UD1 1 −0.906 18.316 10.113−0.67 +0.19 +0.113 1.337 ATOM 14 O9 UD1 1 −1.266 19.405 9.227 −0.09−0.40 −0.227 1.337 ATOM 15 O8 UD1 1 −1.754 16.683 6.950 −0.06 −0.49−0.537 1.337 ATOM 16 H8 UD1 1 −2.338 16.030 7.492 −0.15 +0.19 +0.4241.337 ATOM 17 O10 UD1 1 −2.068 16.205 9.681 −0.20 −0.49 −0.537 1.337ATOM 18 HO10 UD1 1 −2.201 15.450 8.994 −0.30 +0.03 +0.424 1.337 ATOM 19C16 UD1 1 0.472 18.612 10.656 −0.64 +0.23 +0.113 1.337 ATOM 20 O11 UD1 10.415 18.755 12.082 −0.37 −0.93 −0.368 1.337 ATOM 21 PA UD1 1 1.24319.893 12.845 −0.41 +2.62 +1.019 1.337 ATOM 22 O1A UD1 1 0.633 21.16212.390 −0.03 −0.45 −0.255 1.337 ATOM 23 O2A UD1 1 2.668 19.815 12.436−0.53 −0.73 −0.255 1.337 ATOM 24 O3A UD1 1 1.064 19.654 14.317 −0.28−1.36 −0.510 1.337 ATOM 25 PB UD1 1 −0.188 19.563 15.270 −0.57 +2.24+1.019 1.337 ATOM 26 O1B UD1 1 −0.942 18.305 15.061 −0.40 −0.67 −0.2551.337 ATOM 27 O2B UD1 1 −1.036 20.782 15.174 −0.05 −0.46 −0.255 1.337ATOM 28 O UD1 1 0.385 19.648 16.762 −0.30 −0.67 −0.255 1.337 TER ENDMDLMODEL 6 USER Run = 6 USER Cluster Rank = 1 USER Number of conformationsin this cluster = 4 USER USER RMSD from reference structure = 1.224 AUSER USER Estimated Free Energy of Binding = −9.83 kcal/mol [= (1) +(3)] USER Estimated Inhibition Constant, Ki = +6.19e−08 [Temperature =298.15 K] USER USER Final Docked Energy = −12.51 kcal/mol [= (1) + (2)]USER USER (1) Final Intermolecular Energy = −12.01 kcal/mol USER (2)Final Internal Energy of Ligand = −0.50 kcal/mol USER (3) Torsional FreeEnergy = +2.18 kcal/mol USER USER USER DPF = test.dpf USER NEWDPF movem_udp.pdbq USER NEWDPF about −1.182000 20.257999 9.670000 USER NEWDPFtran0 −1.501670 19.962002 9.532995 USER NEWDPF quat0 0.323925 0.6755470.662351 −9.134749 USER NEWDPF ndihe 7 USER NEWDPF dihe0 −176.62 96.89−48.25 81.53 −50.86 −6.24 7.25 USER USER Rank x y z vdW Elec q RMS ATOM1 N1 UD1 1 −1.769 19.981 7.207 −0.41 −0.29 −0.211 1.224 ATOM 2 C8 UD1 1−2.892 20.474 6.542 −0.80 +0.44 +0.396 1.224 ATOM 3 N2 UD1 1 −2.61421.185 5.399 −0.43 −0.28 −0.440 1.224 ATOM 4 H2 UD1 1 −3.425 21.5644.888 −0.33 −0.11 +0.440 1.224 ATOM 5 C9 UD1 1 −1.356 21.452 4.854 −0.55+0.34 +0.396 1.224 ATOM 6 C10 UD1 1 −0.249 20.916 5.592 −0.60 +0.00+0.000 1.224 ATOM 7 C11 UD1 1 −0.486 20.213 6.718 −0.61 +0.00 +0.0001.224 ATOM 8 O6 UD1 1 −4.043 20.296 6.936 −0.24 −0.47 −0.396 1.224 ATOM9 O7 UD1 1 −1.271 22.107 3.811 −0.09 −0.24 −0.396 1.224 ATOM 10 C12 UD11 −1.984 19.209 8.442 −0.71 +0.53 +0.324 1.224 ATOM 11 C13 UD1 1 −1.25417.865 8.506 −0.77 +0.15 +0.113 1.224 ATOM 12 C14 UD1 1 −1.157 17.64510.015 −0.75 +0.17 +0.113 1.224 ATOM 13 C15 UD1 1 −1.112 19.062 10.600−0.64 +0.20 +0.113 1.224 ATOM 14 O9 UD1 1 −1.502 19.962 9.533 −0.25−0.45 −0.227 1.224 ATOM 15 O8 UD1 1 −1.953 16.858 7.802 −0.33 −0.49−0.537 1.224 ATOM 16 H8 UD1 1 −1.541 15.939 8.016 −0.18 +0.19 +0.4241.224 ATOM 17 O10 UD1 1 −2.233 16.886 10.579 −0.25 −0.70 −0.537 1.224ATOM 18 HO10 UD1 1 −2.773 16.442 9.823 +0.00 +0.42 +0.424 1.224 ATOM 19C16 UD1 1 0.265 19.479 11.062 −0.59 +0.22 +0.113 1.224 ATOM 20 O11 UD1 10.405 19.229 12.467 −0.33 −0.92 −0.368 1.224 ATOM 21 PA UD1 1 1.26520.197 13.410 −0.48 +2.41 +1.019 1.224 ATOM 22 O1A UD1 1 1.157 21.52712.770 −0.04 −0.45 −0.255 1.224 ATOM 23 O2A UD1 1 2.674 19.732 13.429−0.44 −0.74 −0.255 1.224 ATOM 24 O3A UD1 1 0.636 20.151 14.773 +0.01−1.10 −0.510 1.224 ATOM 25 PB UD1 1 −0.705 19.552 15.345 −0.63 +2.15+1.019 1.224 ATOM 26 O1B UD1 1 −0.649 18.074 15.428 −0.46 −0.68 −0.2551.224 ATOM 27 O2B UD1 1 −1.889 20.056 14.599 −0.09 −0.44 −0.255 1.224ATOM 28 O UD1 1 −0.898 20.203 16.794 −0.25 −0.64 −0.255 1.224 TER ENDMDLMODEL 9 USER Run = 9 USER Cluster Rank = 1 USER Number of conformationsin this cluster = 4 USER USER RMSD from reference structure = 1.336 AUSER USER Estimated Free Energy of Binding = −9.64 kcal/mol [= (1) +(3)] USER Estimated Inhibition Constant, Ki = +8.57e−08 [Temperature =298.15 K] USER USER Final Docked Energy = −12.51 kcal/mol [= (1) + (2)]USER USER (1) Final Intermolecular Energy = −11.82 kcal/mol USER (2)Final Internal Energy of Ligand = −0.69 kcal/mol USER (3) Torsional FreeEnergy = +2.18 kcal/mol USER USER USER DPF = test.dpf USER NEWDPF movem_udp.pdbq USER NEWDPF about −1.182000 20.257999 9.670000 USER NEWDPFtran0 −1.801914 19.676305 9.934226 USER NEWDPF quat0 0.278019 0.7438840.607736 −15.232066 USER NEWDPF ndihe 7 USER NEWDPF dihe0 −174.00 109.3587.54 151.81 −135.47 −94.79 −43.87 USER USER Rank x y z vdW Elec q RMSATOM 1 N1 UD1 1 −1.859 19.648 7.594 −0.43 −0.31 −0.211 1.336 ATOM 2 C8UD1 1 −2.889 20.183 6.819 −0.84 +0.48 +0.396 1.336 ATOM 3 N2 UD1 1−2.471 20.848 5.691 −0.36 −0.38 −0.440 1.336 ATOM 4 H2 UD1 1 −3.21021.256 5.101 −0.20 +0.09 +0.440 1.336 ATOM 5 C9 UD1 1 −1.155 21.0325.257 −0.54 +0.42 +0.396 1.336 ATOM 6 C10 UD1 1 −0.151 20.457 6.104−0.61 +0.00 +0.000 1.336 ATOM 7 C11 UD1 1 −0.526 19.798 7.218 −0.61+0.00 +0.000 1.336 ATOM 8 O6 UD1 1 −4.078 20.077 7.111 −0.20 −0.51−0.396 1.336 ATOM 9 O7 UD1 1 −0.941 21.654 4.212 −0.10 −0.34 −0.3961.336 ATOM 10 C12 UD1 1 −2.226 18.922 8.820 −0.62 +0.56 +0.324 1.336ATOM 11 C13 UD1 1 −1.581 17.542 8.980 −0.83 +0.15 +0.113 1.336 ATOM 12C14 UD1 1 −1.632 17.358 10.495 −0.78 +0.16 +0.113 1.336 ATOM 13 C15 UD11 −1.560 18.785 11.051 −0.71 +0.20 +0.113 1.336 ATOM 14 O9 UD1 1 −1.80219.676 9.934 −0.24 −0.49 −0.227 1.336 ATOM 15 O8 UD1 1 −2.270 16.5568.236 −0.29 −0.40 −0.537 1.336 ATOM 16 H8 UD1 1 −1.962 15.621 8.538−0.34 +0.05 +0.424 1.336 ATOM 17 O10 UD1 1 −2.795 16.672 10.975 −0.17−0.70 −0.537 1.336 ATOM 18 HO10 UD1 1 −3.171 16.070 10.230 −0.06 +0.40+0.424 1.336 ATOM 19 C16 UD1 1 −0.209 19.140 11.627 −0.59 +0.23 +0.1131.336 ATOM 20 O11 UD1 1 −0.371 20.030 12.739 −0.05 −0.72 −0.368 1.336ATOM 21 PA UD1 1 0.271 19.709 14.171 −0.48 +2.37 +1.019 1.336 ATOM 22O1A UD1 1 −0.252 18.370 14.519 −0.34 −0.73 −0.255 1.336 ATOM 23 O2A UD11 −0.188 20.727 15.149 +0.02 −0.49 −0.255 1.336 ATOM 24 O3A UD1 1 1.76319.726 13.996 −0.33 −1.48 −0.510 1.336 ATOM 25 PB UD1 1 2.803 20.81913.536 −0.64 +2.16 +1.019 1.336 ATOM 26 O1B UD1 1 3.984 20.205 12.886−0.55 −0.71 −0.255 1.336 ATOM 27 O2B UD1 1 3.154 21.740 14.650 −0.02−0.44 −0.255 1.336 ATOM 28 O UD1 1 2.018 21.775 12.520 −0.07 −0.45−0.255 1.336 TER ENDMDL MODEL 3 USER Run = 3 USER Cluster Rank = 2 USERNumber of conformations in this cluster = 1 USER USER RMSD fromreference structure = 1.112 A USER USER Estimated Free Energy of Binding= −9.92 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+5.31e−08 [Temperature = 298.15 K] USER USER Final Docked Energy =−12.49 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −12.10 kcal/mol USER (2) Final Internal Energy of Ligand −0.39kcal/mol USER (3) Torsional Free Energy = +2.18 kcal/mol USER USER USERDPF = test.dpf USER NEWDFF move m_udp.pdbq USER NEWDPF about −1.18200020.257999 9.670000 USER NEWDPF tran0 −1.497053 19.925561 9.322984 USERNEWDPF quat0 0.015430 0.595437 0.803254 −12.063578 USER NEWDPF ndihe 7USER NEWDPF dihe0 −156.03 −180.00 −96.01 −166.78 37.73 −66.89 −57.92USER USER Rank x y z vdW Elec q RMS ATOM 1 N1 UD1 2 −1.708 20.076 6.996−0.41 −0.28 −0.211 1.112 ATOM 2 C8 UD1 2 −2.784 20.669 6.335 −0.81 +0.40+0.396 1.112 ATOM 3 N2 UD1 2 −2.438 21.419 5.236 −0.37 −0.25 −0.4401.112 ATOM 4 H2 UD1 2 −3.212 21.871 4.728 −0.29 −0.18 +0.440 1.112 ATOM5 C9 UD1 2 −1.153 21.636 4.730 −0.61 +0.34 +0.396 1.112 ATOM 6 C10 UD1 2−0.098 20.997 5.463 −0.60 +0.00 +0.000 1.112 ATOM 7 C11 UD1 2 −0.40220.255 6.546 −0.61 +0.00 +0.000 1.112 ATOM 8 O6 UD1 2 −3.952 20.5426.695 −0.30 −0.43 −0.396 1.112 ATOM 9 O7 UD1 2 −1.005 22.335 3.724 −0.05−0.27 −0.396 1.112 ATOM 10 C12 UD1 2 −1.998 19.259 8.185 −0.73 +0.51+0.324 1.112 ATOM 11 C13 UD1 2 −1.351 17.871 8.196 −0.79 +0.15 +0.1131.112 ATOM 12 C14 UD1 2 −1.303 17.571 9.692 −0.79 +0.16 +0.113 1.112ATOM 13 C15 UD1 2 −1.187 18.951 10.350 −0.65 +0.20 +0.113 1.112 ATOM 14O9 UD1 2 −1.497 19.926 9.323 −0.21 −0.43 −0.227 1.112 ATOM 15 O8 UD1 2−2.092 16.945 7.426 −0.24 −0.49 −0.537 1.112 ATOM 16 H8 UD1 2 −1.99816.004 7.835 −0.20 +0.17 +0.424 1.112 ATOM 17 O10 UD1 2 −2.435 16.85110.195 −0.26 −0.67 −0.537 1.112 ATOM 18 HO10 UD1 2 −2.217 15.845 10.225+0.01 +0.10 +0.424 1.112 ATOM 19 C16 UD1 2 0.201 19.260 10.861 −0.59+0.22 +0.113 1.112 ATOM 20 O11 UD1 2 0.141 20.313 11.833 −0.03 −0.70−0.368 1.112 ATOM 21 PA UD1 2 1.255 20.467 12.973 −0.54 +2.22 +1.0191.112 ATOM 22 O1A UD1 2 1.870 21.787 12.712 −0.09 −0.44 −0.255 1.112ATOM 23 O2A UD1 2 2.254 19.379 12.828 −0.42 −0.88 −0.255 1.112 ATOM 24O3A UD1 2 0.541 20.405 14.293 +0.01 −1.05 −0.510 1.112 ATOM 25 PB UD1 20.353 19.288 15.389 −0.55 +2.42 +1.019 1.112 ATOM 26 O1B UD1 2 1.46118.305 15.360 −0.36 −0.80 −0.255 1.112 ATOM 27 O2B UD1 2 −0.994 18.66215.304 −0.38 −0.60 −0.255 1.112 ATOM 28 O UD1 2 0.299 20.051 16.795−0.32 −0.67 −0.255 1.112 TER ENDMDL MODEL 7 USER Run = 7 USER ClusterRank = 3 USER Number of conformations in this cluster = 2 USER USER RMSDfrom reference structure = 7.924 A USER USER Estimated Free Energy ofBinding = −8.22 kcal/mol [= (1) + (3)] USER Estimated InhibitionConstant, Ki = +9.39e−07 [Temperature = 298.15 K] USER USER Final DockedEnergy = −11.47 kcal/mol [= (1) + (2)] USER USER (1) FinalIntermolecular Energy = −10.40 kcal/mol USER (2) Final Internal Energyof Ligand = −1.06 kcal/mol USER (3) Torsional Free Energy = +2.18kcal/mol USER USER USER DPF = test.dpf USER NEWDPF move m_udp.pdbq USERNEWDPF about −1.182000 20.257999 9.670000 USER NEWDPF tran0 4.35195715.649956 19.507160 USER NEWDPF quat0 −0.493337 −0.186735 −0.849558−60.910644 USER NEWDPF ndihe 7 USER NEWDPF dihe0 133.56 70.58 13.73−1.17 −119.13 17.14 −53.91 USER USER Rank x y z vdW Elec q RMS ATOM 1 N1UD1 3 3.103 16.083 17.575 −0.33 −0.37 −0.211 7.924 ATOM 2 C8 UD1 3 1.87715.490 17.274 −0.83 +0.67 +0.396 7.924 ATOM 3 N2 UD1 3 0.950 16.34016.720 −0.45 −0.83 −0.440 7.924 ATOM 4 H2 UD1 3 0.033 15.930 16.489−0.03 +0.72 +0.440 7.924 ATOM 5 C9 UD1 3 1.112 17.699 16.435 −0.65 +0.95+0.396 7.924 ATOM 6 C10 UD1 3 2.396 18.239 16.773 −0.43 +0.00 +0.0007.924 ATOM 7 C11 UD1 3 3.329 17.434 17.318 −0.42 +0.00 +0.000 7.924 ATOM8 O6 UD1 3 1.630 14.304 17.484 −0.21 −0.61 −0.396 7.924 ATOM 9 O7 UD1 30.179 18.330 15.929 −0.29 −0.98 −0.396 7.924 ATOM 10 C12 UD1 3 4.14815.237 18.173 −0.57 +0.50 +0.324 7.924 ATOM 11 C13 UD1 3 5.519 15.31917.497 −0.62 +0.16 +0.113 7.924 ATOM 12 C14 UD1 3 6.444 14.888 18.634−0.65 +0.17 +0.113 7.924 ATOM 13 C15 UD1 3 5.708 15.328 19.905 −0.43+0.17 +0.113 7.924 ATOM 14 O9 UD1 3 4.352 15.650 19.507 +0.02 −0.34−0.227 7.924 ATOM 15 O8 UD1 3 5.578 14.506 16.341 −0.54 −0.81 −0.5377.924 ATOM 16 H8 UD1 3 6.114 14.990 15.607 −0.55 +0.35 +0.424 7.924 ATOM17 O10 UD1 3 6.740 13.486 18.665 −0.20 −0.89 −0.537 7.924 ATOM 18 HO10UD1 3 6.092 12.984 18.043 +0.04 +0.76 +0.424 7.924 ATOM 19 C16 UD1 36.296 16.563 20.545 −0.46 +0.17 +0.113 7.924 ATOM 20 O11 UD1 3 5.95816.601 21.937 −0.03 −0.54 −0.368 7.924 ATOM 21 PA UD1 3 5.153 17.83222.572 −0.55 +1.78 +1.019 7.924 ATOM 22 O1A UD1 3 5.709 19.025 21.896+0.03 −0.53 −0.255 7.924 ATOM 23 O2A UD1 3 5.414 17.882 24.033 −0.14−0.46 −0.255 7.924 ATOM 24 O3A UD1 3 3.700 17.610 22.265 −0.13 −0.89−0.510 7.924 ATOM 25 PB UD1 3 2.741 18.065 21.099 −0.69 +2.19 +1.0197.924 ATOM 26 O1B UD1 3 1.894 16.947 20.624 −0.14 −0.55 −0.255 7.924ATOM 27 O2B UD1 3 3.494 18.740 20.008 +0.03 −0.53 −0.255 7.924 ATOM 28 OUD1 3 1.848 19.250 21.698 −0.65 −0.80 −0.255 7.924 TER ENDMDL MODEL 8USER Run = 8 USER Cluster Rank = 3 USER Number of conformations in thiscluster = 2 USER USER RMSD from reference structure = 7.896 A USER USEREstimated Free Energy of Binding = −8.11 kcal/mol [= (1) + (3)] USEREstimated Inhibition Constant, Ki = +1.13e−06 [Temperature = 298.15 K]USER USER Final Docked Energy = −11.16 kcal/mol [= (1) + (2)] USER USER(1) Final Intermolecular Energy = −10.29 kcal/mol USER (2) FinalInternal Energy of Ligand = −0.87 kcal/mol USER (3) Torsional FreeEnergy = +2.18 kcal/mol USER USER USER DPF = test.dpf USER NEWDPF movem_udp.pdbq USER NEWDPF about −1.182000 20.257999 9.670000 USER NEWDPFtran0 4.600642 15.689170 19.538800 USER NEWDPF quat0 0.567262 0.3204680.758626 54.723788 USER NEWDPF ndihe 7 USER NEWDPF dihe0 123.18 37.99−89.31 154.06 −99.82 15.33 −89.05 USER USER Rank x y z vdW Elec q RMSATOM 1 N1 UD1 3 3.165 16.207 17.764 −0.30 −0.37 −0.211 7.896 ATOM 2 C8UD1 3 1.840 15.781 17.665 −0.79 +0.70 +0.396 7.896 ATOM 3 N2 UD1 3 0.96816.729 17.184 −0.53 −0.91 −0.440 7.896 ATOM 4 H2 UD1 3 −0.018 16.44317.103 +0.05 +0.93 +0.440 7.896 ATOM 5 C9 UD1 3 1.271 18.036 16.793−0.62 +0.95 +0.396 7.896 ATOM 6 C10 UD1 3 2.651 18.403 16.923 −0.42+0.00 +0.000 7.896 ATOM 7 C11 UD1 3 3.533 17.498 17.392 −0.40 +0.00+0.000 7.896 ATOM 8 O6 UD1 3 1.467 14.654 17.982 −0.13 −0.65 −0.3967.896 ATOM 9 O7 UD1 3 0.371 18.770 16.374 −0.18 −0.98 −0.396 7.896 ATOM10 C12 UD1 3 4.159 15.249 18.273 −0.56 +0.50 +0.324 7.896 ATOM 11 C13UD1 3 5.422 15.103 17.418 −0.66 +0.17 +0.113 7.896 ATOM 12 C14 UD1 36.429 14.597 18.449 −0.70 +0.17 +0.113 7.896 ATOM 13 C15 UD1 3 5.94315.195 19.775 −0.48 +0.17 +0.113 7.896 ATOM 14 O9 UD1 3 4.601 15.68919.539 +0.03 −0.34 −0.227 7.896 ATOM 15 O8 UD1 3 5.209 14.238 16.320−0.49 −0.97 −0.537 7.896 ATOM 16 H8 UD1 3 5.546 14.689 15.457 −0.57+0.41 +0.424 7.896 ATOM 17 O10 UD1 3 6.534 13.171 18.532 −0.15 −0.91−0.537 7.896 ATOM 18 HO10 UD1 3 5.591 12.757 18.557 +0.05 +0.71 +0.4247.896 ATOM 19 C16 UD1 3 6.776 16.363 20.251 −0.50 +0.17 +0.113 7.896ATOM 20 O11 UD1 3 6.112 17.028 21.333 +0.02 −0.58 −0.368 7.896 ATOM 21PA UD1 3 5.765 18.590 21.271 −0.38 +1.94 +1.019 7.896 ATOM 22 O1A UD1 36.663 19.127 20.225 +0.03 −0.52 −0.255 7.896 ATOM 23 O2A UD1 3 6.05819.207 22.589 −0.05 −0.57 −0.255 7.896 ATOM 24 O3A UD1 3 4.312 18.70220.906 +0.04 −1.01 −0.510 7.896 ATOM 25 PB UD1 3 2.968 18.251 21.597−0.73 +2.12 +1.019 7.896 ATOM 26 O1B UD1 3 3.073 18.297 23.074 −0.23−0.47 −0.255 7.896 ATOM 27 O2B UD1 3 2.505 16.935 21.079 −0.19 −0.47−0.255 7.896 ATOM 28 O UD1 3 1.840 19.255 21.068 −0.73 −0.88 −0.2557.896 TER ENDMDL MODEL 10 USER Run = 10 USER Cluster Rank = 4 USERNumber of conformations in this cluster = 1 USER USER RMSD fromreference structure = 8.626 A USER USER Estimated Free Energy of Binding= −7.75 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+2.08e−06 [Temperature = 298.15 K] USER USER Final Docked Energy =−10.63 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −9.93 kcal/mol USER (2) Final Internal Energy of Ligand = −0.70kcal/mol USER (3) Torsional Free Energy = +2.18 kcal/mol USER USER USERDPF = test.dpf USER NEWDPF move m_udp.pdbq USER NEWDPF about −1.18200020.257999 9.670000 USER NEWDPF tran0 4.652540 15.568594 19.549531 USERNEWDPF quat0 −0.485208 −0.203504 −0.850388 −61.166312 USER NEWDPF ndihe7 USER NEWDPF dihe0 109.54 59.29 −76.53 29.66 71.64 21.75 −54.46 USERUSER Rank x y z vdW Elec q RMS ATOM 1 N1 UD1 4 3.377 15.966 17.627 −0.31−0.36 −0.211 8.626 ATOM 2 C8 UD1 4 2.153 15.358 17.348 −0.81 +0.66+0.396 8.626 ATOM 3 N2 UD1 4 1.211 16.192 16.795 −0.50 −0.82 −0.4408.626 ATOM 4 H2 UD1 4 0.296 15.771 16.580 +0.02 +0.69 +0.440 8.626 ATOM5 C9 UD1 4 1.357 17.549 16.491 −0.62 +0.95 +0.396 8.626 ATOM 6 C10 UD1 42.640 18.106 16.807 −0.39 +0.00 +0.000 8.626 ATOM 7 C11 UD1 4 3.58717.315 17.351 −0.41 +0.00 +0.000 8.626 ATOM 8 O6 UD1 4 1.920 14.17217.575 −0.22 −0.61 −0.396 8.626 ATOM 9 O7 UD1 4 0.412 18.165 15.989−0.27 −0.98 −0.396 8.626 ATOM 10 C12 UD1 4 4.437 15.138 18.223 −0.58+0.49 +0.324 8.626 ATOM 11 C13 UD1 4 5.800 15.224 17.530 −0.65 +0.16+0.113 8.626 ATOM 12 C14 UD1 4 6.741 14.815 18.661 −0.66 +0.17 +0.1138.626 ATOM 13 C15 UD1 4 6.016 15.264 19.935 −0.46 +0.17 +0.113 8.626ATOM 14 O9 UD1 4 4.653 15.569 19.550 +0.02 −0.34 −0.227 8.626 ATOM 15 O8UD1 4 5.853 14.398 16.384 −0.49 −0.84 −0.537 8.626 ATOM 16 H8 UD1 45.995 14.980 15.546 −0.56 +0.35 +0.424 8.626 ATOM 17 O10 UD1 4 7.05113.418 18.706 −0.17 −0.91 −0.537 8.626 ATOM 18 HO10 UD1 4 6.295 12.88318.255 +0.05 +0.75 +0.424 8.626 ATOM 19 C16 UD1 4 6.600 16.513 20.553−0.48 +0.17 +0.113 8.626 ATOM 20 O11 UD1 4 6.267 16.571 21.946 −0.03−0.54 −0.368 8.626 ATOM 21 PA UD1 4 5.365 17.752 22.545 −0.54 +1.76+1.019 8.626 ATOM 22 O1A UD1 4 4.694 17.147 23.717 −0.10 −0.42 −0.2558.626 ATOM 23 O2A UD1 4 4.372 18.171 21.524 +0.02 −0.47 −0.255 8.626ATOM 24 O3A UD1 4 6.297 18.869 22.917 −0.06 −1.08 −0.510 8.626 ATOM 25PB UD1 4 7.495 19.008 23.934 −0.68 +2.06 +1.019 8.626 ATOM 26 O1B UD1 48.407 17.842 23.862 −0.13 −0.40 −0.255 8.626 ATOM 27 O2B UD1 4 7.01019.295 25.311 −0.22 −0.57 −0.255 8.626 ATOM 28 O UD1 4 8.256 20.35923.538 −0.14 −0.59 −0.255 8.626 TER ENDMDL MODEL 5 USER Run = 5 USERCluster Rank = 5 USER Number of conformations in this cluster = 1 USERUSER RMSD from reference structure = 8.587 A USER USER Estimated FreeEnergy of Binding = −7.45 kcal/mol [= (1) + (3)] USER EstimatedInhibition Constant, Ki = +3.45e−06 [Temperature = 298.15 K] USER USERFinal Docked Energy = −10.28 kcal/mol [= (1) + (2)] USER USER (1) FinalIntermolecular Energy = −9.63 kcal/mol USER (2) Final Internal Energy ofLigand = −0.65 kcal/mol USER (3) Torsional Free Energy = +2.18 kcal/molUSER USER USER DPF = test.dpf USER NEWDPF move m_udp.pdbq USER NEWDPFabout −1.182000 20.257999 9.670000 USER NEWDPF tran0 4.070648 14.90332518.004813 USER NEWDPF quat0 −0.481332 −0.652037 0.585805 166.647551 USERNEWDPF ndihe 7 USER NEWDPF dihe0 −58.14 −180.00 111.23 −109.19 91.7115.34 179.95 USER USER Rank x y z vdW Elec q RMS ATOM 1 N1 UD1 5 5.99815.961 18.808 −0.26 −0.32 −0.211 8.587 ATOM 2 C8 UD1 5 7.192 15.30819.116 −0.66 +0.61 +0.396 8.587 ATOM 3 N2 UD1 5 8.328 15.981 18.735−0.49 −0.75 −0.440 8.587 ATOM 4 H2 UD1 5 9.225 15.520 18.948 +0.00 +0.86+0.440 8.587 ATOM 5 C9 UD1 5 8.403 17.219 18.092 −0.80 +0.71 +0.3968.587 ATOM 6 C10 UD1 5 7.137 17.830 17.806 −0.45 +0.00 +0.000 8.587 ATOM7 C11 UD1 5 6.002 17.197 18.166 −0.42 +0.00 +0.000 8.587 ATOM 8 O6 UD1 57.238 14.217 19.680 −0.05 −0.63 −0.396 8.587 ATOM 9 O7 UD1 5 9.50717.697 17.819 −0.30 −0.77 −0.396 8.587 ATOM 10 C12 UD1 5 4.737 15.30319.183 −0.49 +0.48 +0.324 8.587 ATOM 11 C13 UD1 5 3.743 16.183 19.946−0.49 +0.18 +0.113 8.587 ATOM 12 C14 UD1 5 2.420 15.487 19.634 −0.73+0.19 +0.113 8.587 ATOM 13 C15 UD1 5 2.644 14.852 18.256 −0.70 +0.18+0.113 8.587 ATOM 14 O9 UD1 5 4.071 14.903 18.005 −0.06 −0.35 −0.2278.587 ATOM 15 O8 UD1 5 4.065 16.260 21.321 −0.08 −0.79 −0.537 8.587 ATOM16 H8 UD1 5 4.202 15.311 21.696 +0.05 +0.52 +0.424 8.587 ATOM 17 O10 UD15 2.018 14.506 20.598 −0.18 −0.93 −0.537 8.587 ATOM 18 HO10 UD1 5 1.36514.932 21.270 −0.17 +0.90 +0.424 8.587 ATOM 19 C16 UD1 5 1.961 15.59417.132 −0.80 +0.20 +0.113 8.587 ATOM 20 O11 UD1 5 2.710 16.769 16.795−0.35 −0.85 −0.368 8.587 ATOM 21 PA UD1 5 2.045 18.225 16.823 −0.48+2.43 +1.019 8.587 ATOM 22 O1A UD1 5 3.179 19.153 16.614 +0.02 −0.55−0.255 8.587 ATOM 23 O2A UD1 5 1.416 18.448 18.149 +0.00 −0.69 −0.2558.587 ATOM 24 O3A UD1 5 1.041 18.270 15.707 −0.30 −1.38 −0.510 8.587ATOM 25 PB UD1 5 −0.219 19.167 15.398 −0.60 +2.35 +1.019 8.587 ATOM 26O1B UD1 5 −1.422 18.343 15.135 −0.39 −0.62 −0.255 8.587 ATOM 27 O2B UD15 0.067 20.155 14.324 +0.00 −0.53 −0.255 8.587 ATOM 28 O UD1 5 −0.42820.095 16.685 −0.27 −0.65 −0.255 8.587 TER ENDMDL MODEL 2 USER Run = 2USER Cluster Rank = 6 USER Number of conformations in this cluster = 1USER USER RMSD from reference structure = 6.324 A USER USER EstimatedFree Energy of Binding = −7.48 kcal/mol [= (1) + (3)] USER EstimatedInhibition Constant, Ki = +3.27e−06 [Temperature = 298.15 K] USER USERFinal Docked Energy = −9.91 kcal/mol [= (1) + (2)] USER USER (1) FinalIntermolecular Energy = −9.66 kcal/mol USER (2) Final Internal Energy ofLigand = −0.25 kcal/mol USER (3) Torsional Free Energy = +2.18 kcal/molUSER USER USER DPF = test.dpf USER NEWDPF move m_udp.pdbq USER NEWDPFabout −1.182000 20.257999 9.670000 USER NEWDPF tran0 0.122584 17.84077016.939086 USER NEWDPF quat0 0.703706 −0.228448 −0.672763 −157.282277USER NEWDPF ndihe 7 USER NEWDPF dihe0 −97.11 −85.18 −176.90 −165.8172.22 3.63 132.07 USER USER Rank x y z vdW Elec q RMS ATOM 1 N1 UD1 61.926 16.494 17.582 −0.45 −0.41 −0.211 6.324 ATOM 2 C8 UD1 6 2.08615.935 18.850 −0.72 +0.71 +0.396 6.324 ATOM 3 N2 UD1 6 2.563 14.64618.852 −0.36 −0.71 −0.440 6.324 ATOM 4 H2 UD1 6 2.688 14.206 19.775+0.05 +0.71 +0.440 6.324 ATOM 5 C9 UD1 6 2.895 13.865 17.741 −0.82 +0.60+0.396 6.324 ATOM 6 C10 UD1 6 2.704 14.505 16.472 −0.92 +0.00 +0.0006.324 ATOM 7 C11 UD1 6 2.238 15.769 16.434 −0.50 +0.00 +0.000 6.324 ATOM8 O6 UD1 6 1.824 16.534 19.891 −0.17 −0.81 −0.396 6.324 ATOM 9 O7 UD1 63.318 12.718 17.908 −0.22 −0.60 −0.396 6.324 ATOM 10 C12 UD1 6 1.41817.873 17.497 −0.58 +0.77 +0.324 6.324 ATOM 11 C13 UD1 6 2.233 18.81416.606 −0.44 +0.27 +0.113 6.324 ATOM 12 C14 UD1 6 1.187 19.865 16.239−0.45 +0.26 +0.113 6.324 ATOM 13 C15 UD1 6 −0.142 19.101 16.273 −0.52+0.27 +0.113 6.324 ATOM 14 O9 UD1 6 0.123 17.841 16.939 −0.09 −0.56−0.227 6.324 ATOM 15 O8 UD1 6 3.369 19.317 17.282 +0.08 −1.10 −0.5376.324 ATOM 16 H8 UD1 6 3.120 20.188 17.772 +0.10 +0.87 +0.424 6.324 ATOM17 O10 UD1 6 1.152 21.004 17.107 −0.13 −1.24 −0.537 6.324 ATOM 18 HO10UD1 6 0.315 21.567 16.902 +0.08 +0.92 +0.424 6.324 ATOM 19 C16 UD1 6−0.689 18.780 14.901 −0.60 +0.27 +0.113 6.324 ATOM 20 O11 UD1 6 0.39018.629 13.969 −0.30 −1.22 −0.368 6.324 ATOM 21 PA UD1 6 0.340 19.29512.513 −0.48 +2.50 +1.019 6.324 ATOM 22 O1A UD1 6 1.759 19.514 12.158−0.42 −0.73 −0.255 6.324 ATOM 23 O2A UD1 6 −0.390 20.586 12.594 −0.03−0.46 −0.255 6.324 ATOM 24 O3A UD1 6 −0.346 18.315 11.606 −0.11 −1.02−0.510 6.324 ATOM 25 PB UD1 6 −1.795 18.213 10.992 −0.73 +1.73 +1.0196.324 ATOM 26 O1B UD1 6 −2.835 18.247 12.046 −0.16 −0.45 −0.255 6.324ATOM 27 O2B UD1 6 −1.919 17.046 10.078 −0.25 −0.33 −0.255 6.324 ATOM 28O UD1 6 −1.942 19.458 9.998 −0.22 −0.54 −0.255 6.324 TER ENDMDL

[0596] TABLE 17 CLUSTERING HISTOGRAM Lowest Mean Num Cluster DockedDocked in Histogram Rank Energy Run Energy Clus 5 10 15 20 25 30 35 1−15.93 74 −15.07 2 ## 2 −14.82 86 −14.82 1 # 3 −14.49 71 −14.49 1 # 4−14.27 15 −14.27 1 # 5 −14.04 82 −14.04 1 # 6 −14.02 67 −14.02 1 # 7−13.98 55 −13.98 1 # 8 −13.86 72 −11.86 2 ## 9 −13.83 90 −13.83 1 # 10 −13.67 66 −13.67 1 # LOWEST ENERGY DOCKED CONFORMATION from EACH CLUSTERResidue number will be set to the conformation's cluster rank. MODEL 74USER Run = 74 USER Cluster Rank = 1 USER Number of conformations in thiscluster = 2 USER USER RMSD from reference structure = 1.625 A USER USEREstimated Free Energy of Binding = −12.17 kcal/mol [= (1) + (3)] USEREstimated Inhibition Constant, Ki = +1.19e−09 [Temperature = 298.15 K]USER USER Final Docked Energy = −15.93 kcal/mol [= (1) + (2)] USER USER(1) Final Intermolecular Energy = −16.53 kcal/mol USER (2) FinalInternal Energy of Ligand = +0.60 kcal/mol USER (3) Torsional FreeEnergy = +4.36 kcal/mol USER USER USER DPF = gglc.dpf USER NEWDPF movegglc.pdbq USER NEWDPF about 1.374000 18.170000 13.289000 USER NEWDPFtran0 0.599466 19.158218 13.267607 USER NEWDPF quat0 0.972175 0.233954−0.011893 −10.711334 USER NEWDPF ndihe 14 USER NEWDPF dihe0 179.90179.99 −96.55 −93.70 −177.20 −158.17 174.40 −38.27 28.40 40.85 −111.90−1.16 64.91 2.21 USER USER Rank x y z vdW Elec q RMS ATOM 1 N1 MOL 1−0.542 19.605 7.026 −0.35 −0.19 −0.211 1.625 ATOM 2 C8 MOL 1 0.26320.673 6.650 −0.54 +0.00 +0.000 1.625 ATOM 3 C6 MOL 1 −0.188 21.7135.933 −0.62 +0.00 +0.000 1.625 ATOM 4 C5 MOL 1 −1.549 21.731 5.497 −0.72+0.21 +0.396 1.625 ATOM 5 O11 MOL 1 −2.110 22.609 4.841 −0.07 −0.14−0.396 1.625 ATOM 6 N3 MOL 1 −2.301 20.626 5.897 −0.53 −0.28 −0.4401.625 ATOM 7 H3 MOL 1 −3.291 20.610 5.612 −0.28 +0.11 +0.440 1.625 ATOM8 C2 MOL 1 −1.851 19.561 6.634 −0.79 +0.42 +0.396 1.625 ATOM 9 O10 MOL 1−2.589 18.623 6.940 −0.52 −0.67 −0.396 1.625 ATOM 10 C12 MOL 1 0.00118.503 7.833 −0.55 +0.30 +0.324 1.625 ATOM 11 O22 MOL 1 0.375 19.0709.084 +0.00 −0.23 −0.227 1.625 ATOM 12 C20 MOL 1 1.368 18.219 9.718−0.52 +0.12 +0.113 1.625 ATOM 13 C25 MOL 1 2.465 19.105 10.309 −0.49+0.14 +0.113 1.625 ATOM 14 O28 MOL 1 2.573 18.802 11.687 +0.03 −0.45−0.368 1.625 ATOM 15 P29 MOL 1 2.784 19.684 12.977 −0.41 +1.10 +1.0191.625 ATOM 16 O30 MOL 1 4.033 19.220 13.645 +0.09 −0.27 −0.255 1.625ATOM 17 O31 MOL 1 2.680 21.127 12.591 −0.08 −0.28 −0.255 1.625 ATOM 18O32 MOL 1 1.513 19.121 13.760 −0.03 −0.58 −0.510 1.625 ATOM 19 P33 MOL 10.113 19.769 14.180 −0.60 +1.20 +1.019 1.625 ATOM 20 O35 MOL 1 −0.66019.607 12.922 −0.27 −0.39 −0.255 1.625 ATOM 21 O36 MOL 1 0.219 21.10014.828 −0.12 −0.21 −0.255 1.625 ATOM 22 O34 MOL 1 −0.451 18.803 15.351−0.20 −0.37 −0.368 1.625 ATOM 23 C37 MOL 1 1.157 16.647 15.594 −0.39+0.21 +0.227 1.625 ATOM 24 O39 MOL 1 2.042 17.425 16.021 +0.04 −0.18−0.227 1.625 ATOM 25 C40 MOL 1 1.987 18.072 17.313 −0.25 +0.05 +0.1131.625 ATOM 26 C50 MOL 1 3.394 18.600 17.522 −0.29 +0.08 +0.113 1.625ATOM 27 O61 MOL 1 3.451 19.458 18.606 +0.06 −0.38 −0.537 1.625 ATOM 28H61 MOL 1 2.540 19.620 18.897 −0.21 +0.11 +0.424 1.625 ATOM 29 C41 MOL 11.541 17.040 18.334 −0.57 −0.08 +0.113 1.625 ATOM 30 O48 MOL 1 1.33517.630 19.594 −0.27 −0.56 −0.537 1.625 ATOM 31 H48 MOL 1 0.659 18.28819.529 −0.26 +0.10 +0.424 1.625 ATOM 32 C42 MOL 1 0.213 16.442 17.902−0.73 +0.10 +0.113 1.625 ATOM 33 O46 MOL 1 −0.222 15.470 18.804 −0.22−0.62 −0.537 1.625 ATOM 34 H46 MOL 1 0.214 15.635 19.631 −0.16 +0.31−0.424 1.625 ATOM 35 C43 MOL 1 0.369 15.772 16.537 −0.65 +0.23 +0.2111.625 ATOM 36 N51 MOL 1 −0.888 15.369 15.977 −0.56 −0.88 −0.650 1.625ATOM 37 H51 MOL 1 −1.601 16.091 15.801 +0.07 +0.64 −0.440 1.625 ATOM 38C53 MOL 1 −1.179 14.081 15.667 −0.89 +0.63 +0.396 1.625 ATOM 39 O54 MOL1 −0.372 13.195 15.693 −0.02 −0.65 −0.396 1.625 ATOM 40 C55 MOL 1 −2.62913.838 15.309 −0.67 +0.00 +0.000 1.625 ATOM 41 C18 MOL 1 1.878 17.2948.612 −0.49 +0.11 +0.113 1.625 ATOM 42 O23 MOL 1 1.266 16.007 8.741−0.12 −0.32 −0.537 1.625 ATOM 43 H23 MOL 1 1.053 15.633 7.804 −0.21+0.00 −0.424 1.625 ATOM 44 C14 MOL 1 1.323 17.930 7.316 −0.56 +0.10+0.113 1.625 ATOM 45 O16 MOL 1 1.085 16.929 6.355 −0.17 −0.36 −0.5371.625 ATOM 46 H16 MOL 1 0.441 16.226 6.744 +0.01 +0.20 +0.424 1.625 TERENDMDL MODEL 13 USER Run = 13 USER Cluster Rank = 1 USER Number ofconformations in this cluster = 2 USER USER RMSD from referencestructure = 1.728 A USER USER Estimated Free Energy of Binding = −10.31kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+2.75e−08 [Temperature = 298.15 K] USER USER Final Docked Energy =−14.21 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −14.67 kcal/mol USER (2) Final Internal Energy of Ligand = +0.47kcal/mol USER (3) Torsional Free Energy = +4.36 kcal/mol USER USER USERDPF = gglc.dpf USER NEWDPF move gglc.pdbq USER NEWDPF about 1.37400018.170000 13.289000 USER NEWDPF tran0 0.239632 19.390169 12.990590 USERNEWDPF quat0 −0.646734 −0.649829 0.399322 14.597981 USER NEWDPF ndihe 14USER NEWDPF dihe0 172.13 −102.40 178.85 −111.85 −22.15 107.13 153.11−36.41 19.36 39.05 −57.47 81.23 −26.13 −20.57 USER USER Rank x y z vdWElec q RMS ATOM 1 N1 MOL 1 −0.245 19.837 6.664 −0.34 −0.18 −0.211 1.728ATOM 2 C8 MOL 1 0.474 20.994 6.390 −0.53 +0.00 +0.000 1.728 ATOM 3 C6MOL 1 −0.007 21.994 5.635 −0.60 +0.00 +0.000 1.728 ATOM 4 C5 MOL 1−1.305 21.872 5.048 −0.64 +0.20 +0.396 1.728 ATOM 5 O11 MOL 1 −1.88322.697 4.341 −0.13 −0.16 −0.396 1.728 ATOM 6 N3 MOL 1 −1.970 20.6845.353 −0.44 −0.22 −0.440 1.728 ATOM 7 H3 MOL 1 −2.914 20.566 4.958 −0.27−0.07 +0.440 1.728 ATOM 8 C2 MOL 1 −1.490 19.659 6.127 −0.74 +0.36+0.396 1.728 ATOM 9 O10 MOL 1 −2.149 18.640 6.340 −0.47 −0.55 −0.3961.728 ATOM 10 C12 MOL 1 0.324 18.785 7.518 −0.53 +0.29 +0.324 1.728 ATOM11 O22 MOL 1 0.492 19.364 8.808 −0.04 −0.22 −0.227 1.728 ATOM 12 C20 MOL1 1.496 18.613 9.542 −0.50 −0.12 +0.113 1.728 ATOM 13 C25 MOL 1 2.41619.602 10.260 −0.24 +0.14 +0.113 1.728 ATOM 14 O28 MOL 1 2.021 19.65411.618 +0.10 −0.43 −0.368 1.728 ATOM 15 P29 MOL 1 2.807 19.521 12.979−0.39 +1.11 +1.019 1.728 ATOM 16 O30 MOL 1 3.841 18.461 12.806 +0.06−0.33 −0.255 1.728 ATOM 17 O31 MOL 1 3.252 20.884 13.409 −0.04 −0.25−0.255 1.728 ATOM 18 O32 MOL 1 1.575 18.941 13.813 −0.05 −0.58 −0.5101.728 ATOM 19 P33 MOL 1 0.096 19.479 14.095 −0.58 +1.30 +1.019 1.728ATOM 20 O35 MOL 1 −0.592 19.078 12.842 −0.35 −0.40 −0.255 1.728 ATOM 21O36 MOL 1 0.032 20.884 14.570 −0.13 −0.24 −0.255 1.728 ATOM 22 O34 MOL 1−0.421 18.609 15.360 −0.20 −0.38 −0.368 1.728 ATOM 23 C37 MOL 1 1.17516.457 15.689 −0.41 +0.21 +0.227 1.728 ATOM 24 O39 MOL 1 2.075 17.24916.054 +0.04 −0.18 −0.227 1.728 ATOM 25 C40 MOL 1 2.052 17.967 17.308−0.31 +0.06 +0.113 1.728 ATOM 26 C50 MOL 1 3.467 18.493 17.459 −0.30+0.08 +0.113 1.728 ATOM 27 O61 MOL 1 3.699 19.559 16.608 +0.13 −0.39−0.537 1.728 ATOM 28 H61 MOL 1 2.996 19.556 15.940 +0.11 +0.30 +0.4241.728 ATOM 29 C41 MOL 1 1.620 16.996 18.394 −0.57 +0.08 +0.113 1.728ATOM 30 O48 MOL 1 1.445 17.657 19.624 −0.29 −0.59 −0.537 1.728 ATOM 31H48 MOL 1 0.667 17.329 20.051 +0.02 +0.55 −0.424 1.728 ATOM 32 C42 MOL 10.278 16.387 18.023 −0.74 +0.10 +0.113 1.728 ATOM 33 O46 MOL 1 −0.14515.470 18.986 −0.13 −0.57 −0.537 1.728 ATOM 34 H46 MOL 1 0.489 14.76419.005 −0.24 +0.40 +0.424 1.728 ATOM 35 C43 MOL 1 0.400 15.641 16.694−0.63 +0.24 +0.211 1.728 ATOM 36 N51 MOL 1 −0.871 15.220 16.183 −0.58−0.93 −0.650 1.728 ATOM 37 H51 MOL 1 −1.678 15.850 16.291 +0.04 +0.63+0.440 1.728 ATOM 38 C53 MOL 1 −1.059 14.027 15.563 −0.86 +0.62 +0.3961.728 ATOM 39 O54 MOL 1 −0.163 13.293 15.257 −0.28 −0.57 −0.396 1.728ATOM 40 C55 MOL 1 −2.509 13.677 15.310 −0.81 +0.00 +0.000 1.728 ATOM 41C18 MOL 1 2.225 17.772 8.493 −0.48 +0.12 +0.113 1.728 ATOM 42 O23 MOL 11.749 16.424 8.542 −0.07 −0.42 −0.537 1.728 ATOM 43 H23 MOL 1 1.39616.151 7.613 −0.15 +0.16 +0.424 1.728 ATOM 44 C14 MOL 1 1.751 18.3717.149 −0.54 +0.10 +0.113 1.728 ATOM 45 O16 MOL 1 1.732 17.370 6.159−0.14 −0.41 −0.537 1.728 ATOM 46 H16 MOL 1 1.946 17.789 5.242 +0.06+0.36 +0.424 1.728 TER ENDMOL MODEL 86 USER Run = 86 USER Cluster Rank =2 USER Number of conformations in this cluster = 1 USER USER RMSD fromreference structure = 2.106 A USER USER Estimated Free Energy of Binding= −11.06 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+7.86e−09 [Temperature 298.15 K] USER USER Final Docked Energy = −14.82kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy =−15.41 kcal/mol USER (2) Final Internal Energy of Ligand = +0.59kcal/mol USER (3) Torsional Free Energy = +4.36 kcal/mol USER USER USERDPF = gglc.dpf USER NEWDPF move gglc.pdbq USER NEWDPF about 1.37400018.170000 13.289000 USER NEWDPF tran0 −2.629603 18.598510 12.778890 USERNEWDPF quat0 0.240744 0.891367 0.384067 −30.553694 USER NEWDPF ndihe 14USER NEWDPF dihe0 166.12 180.00 −179.69 −29.10 78.48 178.55 −166.9440.75 −27.36 97.83 151.59 166.60 93.29 172.74 USER USER Rank x y z vdWElec q RMS ATOM 1 N1 MOL 2 −0.859 19.332 6.714 −0.38 −0.20 −0.211 2.106ATOM 2 C8 MOL 2 0.178 20.252 6.814 −0.55 +0.00 +0.000 2.106 ATOM 3 C6MOL 2 0.243 21.366 6.068 −0.57 +0.00 +0.000 2.106 ATOM 4 C5 MOL 2 −0.77321.623 5.096 −0.56 +0.23 +0.396 2.106 ATOM 5 O11 MOL 2 −0.856 22.5944.344 −0.08 −0.24 −0.396 2.106 ATOM 6 N3 MOL 2 −1.778 20.657 5.037 −0.41−0.20 −0.440 2.106 ATOM 7 H3 MOL 2 −2.535 20.815 4.357 −0.25 −0.15+0.440 2.106 ATOM 8 C2 MOL 2 −1.857 19.519 5.799 −0.77 +0.38 +0.3962.106 ATOM 9 O10 MOL 2 −2.783 18.717 5.675 −0.35 −0.72 −0.396 2.106 ATOM10 C12 MOL 2 −0.890 18.141 7.575 −0.64 +0.32 +0.324 2.106 ATOM 11 O22MOL 2 −1.019 18.616 8.910 −0.09 −0.23 −0.227 2.106 ATOM 12 C20 MOL 2−0.539 17.598 9.829 −0.66 +0.11 +0.113 2.106 ATOM 13 C25 MOL 2 0.30818.274 10.908 −0.50 +0.12 +0.113 2.106 ATOM 14 O28 MOL 2 1.458 18.81210.283 +0.00 −0.40 −0.368 2.106 ATOM 15 P29 MOL 2 2.991 18.445 10.337−0.53 +1.41 +1.019 2.106 ATOM 16 O30 MOL 2 3.110 16.968 10.185 −0.37−0.41 −0.255 2.106 ATOM 17 O31 MOL 2 3.726 19.321 9.370 −0.36 −0.47−0.255 2.106 ATOM 18 O32 MOL 2 3.192 18.847 11.868 +0.04 −0.66 −0.5102.106 ATOM 19 P33 MOL 2 4.205 18.356 13.004 −0.32 +1.33 +1.019 2.106ATOM 20 O35 MOL 2 4.528 19.645 13.668 +0.06 −0.25 −0.255 2.106 ATOM 21O36 MOL 2 5.293 17.470 12.518 −0.23 −0.61 −0.255 2.106 ATOM 22 O34 MOL 23.315 17.401 13.962 +0.07 −0.37 −0.368 2.106 ATOM 23 C37 MOL 2 1.32518.844 15.077 −0.41 +0.20 +0.227 2.106 ATOM 24 O39 MOL 2 0.622 17.80715.030 −0.22 −0.29 −0.227 2.106 ATOM 25 C40 MOL 2 0.841 16.651 15.869−0.52 +0.11 +0.113 2.106 ATOM 26 C50 MOL 2 −0.429 15.835 15.712 −0.61+0.14 +0.113 2.106 ATOM 27 O61 MOL 2 −0.162 14.478 15.766 −0.37 −0.75−0.537 2.106 ATOM 28 H61 MOL 2 0.773 14.356 15.540 +0.05 +0.46 +0.4242.106 ATOM 29 C41 MOL 2 1.106 17.142 17.282 −0.52 +0.08 +0.113 2.106ATOM 30 O48 MOL 2 1.460 16.077 18.130 −0.10 −0.46 −0.537 2.106 ATOM 31H48 MOL 2 2.250 15.667 17.810 +0.07 +0.36 +0.424 2.106 ATOM 32 C42 MOL 22.277 18.109 17.271 −0.30 +0.06 +0.113 2.106 ATOM 33 O46 MOL 2 2.54018.601 18.549 +0.09 −0.27 −0.537 2.106 ATOM 34 H46 MOL 2 1.766 19.07018.837 −0.20 −0.21 +0.424 2.106 ATOM 35 C43 MOL 2 1.954 19.301 16.370−0.20 +0.09 +0.211 2.106 ATOM 36 N51 MOL 2 3.089 20.146 16.150 −0.16−0.43 −0.650 2.106 ATOM 37 H51 MOL 2 3.798 19.849 15.464 +0.10 +0.35+0.440 2.106 ATOM 38 C53 MOL 2 3.274 21.321 16.803 −0.34 +0.26 +0.3962.106 ATOM 39 O54 MOL 2 2.443 21.826 17.504 +0.03 −0.15 −0.396 2.106ATOM 40 C55 MOL 2 4.639 21.941 16.599 −0.29 +0.00 +0.000 2.106 ATOM 41C18 MOL 2 0.259 16.617 8.970 −0.69 +0.09 +0.113 2.106 ATOM 42 O23 MOL 2−0.529 15.452 8.711 −0.30 −0.37 −0.537 2.106 ATOM 43 H23 MOL 2 0.09314.648 8.538 −0.28 +0.21 +0.424 2.106 ATOM 44 C14 MOL 2 0.425 17.3597.623 −0.62 +0.09 +0.113 2.106 ATOM 45 O16 MOL 2 0.485 16.429 6.568−0.23 −0.29 −0.537 2.106 ATOM 46 H16 MOL 2 1.148 15.678 6.808 −0.15−0.06 +0.424 2.106 TER ENDMDL MODEL 71 USER Run = 71 USER Cluster Rank =3 USER Number of conformations in this cluster = 1 USER USER RMSD fromreference structure = 2.639 A USER USER Estimated Free Energy of Binding= −10.36 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+2.53e−08 [Temperature = 298.15 K] USER USER Final Docked Energy =−14.49 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −14.72 kcal/mol USER (2) Final Internal Energy of Ligand = +0.23kcal/mol USER (3) Torsional Free Energy = +4.36 kcal/mol USER USER USERDPF = gglc.dpf USER NEWDPF move gglc.pdbq USER NEWDPF about 1.37400018.170000 13.289000 USER NEWDPF tran0 −1.433666 17.572181 13.035157 USERNEWDPF quat0 0.027984 −0.613581 −0.789136 23.555567 USER NEWDPF ndihe 14USER NEWDPF dihe0 −177.88 −63.40 162.06 −96.64 58.90 4.20 −152.40 89.03−120.12 −98.99 43.02 132.86 64.29 −171.52 USER USER Rank x y z vdW Elecq RMS ATOM 1 N1 MOL 3 −0.750 19.327 6.960 −0.36 −0.20 −0.211 2.639 ATOM2 C8 MOL 3 0.382 20.131 7.006 −0.52 +0.00 +0.000 2.639 ATOM 3 C6 MOL 30.431 21.359 6.469 −0.51 +0.00 +0.000 2.639 ATOM 4 C5 MOL 3 −0.71321.874 5.783 −0.68 +0.27 +0.396 2.639 ATOM 5 O11 MOL 3 −0.825 22.9755.246 −0.12 −0.29 −0.396 2.639 ATOM 6 N3 MOL 3 −1.812 21.016 5.763 −0.50−0.26 −0.440 2.639 ATOM 7 H3 MOL 3 −2.660 21.358 5.289 −0.26 −0.01+0.440 2.639 ATOM 8 C2 MOL 3 −1.874 19.761 6.314 −0.79 +0.39 +0.3962.639 ATOM 9 O10 MOL 3 −2.891 19.069 6.244 −0.46 −0.74 −0.396 2.639 ATOM10 C12 MOL 3 −0.753 17.998 7.588 −0.63 +0.31 +0.324 2.639 ATOM 11 O22MOL 3 −0.579 18.215 8.984 −0.07 −0.22 −0.227 2.639 ATOM 12 C20 MOL 3−0.053 17.006 9.594 −0.65 +0.10 +0.113 2.639 ATOM 13 C25 MOL 3 1.05017.396 10.579 −0.40 +0.11 +0.113 2.639 ATOM 14 O28 MOL 3 1.940 18.2699.910 −0.01 −0.42 −0.368 2.639 ATOM 15 P29 MOL 3 3.510 18.422 9.908−0.56 +1.62 +1.019 2.639 ATOM 16 O30 MOL 3 4.085 17.213 10.565 −0.65−0.58 −0.255 2.639 ATOM 17 O31 MOL 3 3.955 18.755 8.519 −0.32 −0.44−0.255 2.639 ATOM 18 O32 MOL 3 3.547 19.654 10.921 −0.12 −0.76 −0.5102.639 ATOM 19 P33 MOL 3 2.788 19.964 12.295 −0.45 +1.18 +1.019 2.639ATOM 20 O35 MOL 3 1.371 19.866 11.860 +0.66 −0.30 −0.255 2.639 ATOM 21O36 MOL 3 3.272 21.174 13.006 −0.11 −0.27 −0.255 2.639 ATOM 22 O34 MOL 33.195 18.740 13.273 +0.09 −0.41 −0.368 2.639 ATOM 23 C37 MOL 3 1.29118.420 15.160 −0.41 +0.21 +0.227 2.639 ATOM 24 O39 MOL 3 2.114 17.71715.792 +0.06 −0.18 −0.227 2.639 ATOM 25 C40 MOL 3 3.288 18.249 16.447−0.27 +0.09 +0.113 2.639 ATOM 26 C50 MOL 3 3.753 17.119 17.347 −0.39+0.10 +0.113 2.639 ATOM 27 O61 MOL 3 2.692 16.322 17.740 +0.02 −0.44−0.537 2.639 ATOM 28 H61 MOL 3 1.879 16.740 17.416 +0.08 +0.32 +0.4242.639 ATOM 29 C41 MOL 3 2.880 19.515 17.181 −0.20 +0.05 +0.113 2.639ATOM 30 O48 MOL 3 4.000 20.163 17.734 +0.11 −0.40 −0.537 2.639 ATOM 31H48 MOL 3 3.727 20.967 18.150 +0.10 +0.29 +0.424 2.639 ATOM 32 C42 MOL 32.245 20.486 16.201 −0.32 +0.06 +0.113 2.639 ATOM 33 O46 MOL 3 1.83521.656 16.841 +0.01 −0.14 −0.537 2.639 ATOM 34 H46 MOL 3 1.008 21.47117.268 −0.36 −0.25 +0.424 2.639 ATOM 35 C43 MOL 3 1.010 19.846 15.568−0.43 +0.12 +0.211 2.639 ATOM 36 N51 MOL 3 0.483 20.623 14.485 −0.37−0.60 −0.650 2.639 ATOM 37 H51 MOL 3 0.797 20.409 13.528 +0.08 +0.48+0.440 2.639 ATOM 38 C53 MOL 3 −0.412 21.628 14.664 −0.77 +0.37 +0.3962.639 ATOM 39 O54 MOL 3 −0.949 21.856 15.711 −0.31 −0.24 −0.396 2.639ATOM 40 C55 MOL 3 −0.661 22.468 13.431 −0.52 +0.00 +0.000 2.639 ATOM 41C18 MOL 3 0.458 16.152 8.433 −0.67 +0.07 +0.113 2.639 ATOM 42 O23 MOL 3−0.489 15.121 8.141 −0.28 −0.27 −0.537 2.639 ATOM 43 H23 MOL 3 −0.58215.019 7.119 −0.13 +0.10 +0.424 2.639 ATOM 44 C14 MOL 3 0.452 17.1257.231 −0.68 +0.08 +0.113 2.639 ATOM 45 O16 MOL 3 0.211 16.414 6.040−0.26 −0.34 −0.537 2.639 ATOM 46 H16 MOL 3 1.011 15.796 5.840 −0.05+0.13 +0.424 2.639 TER ENDMDL MODEL 15 USER Run = 15 USER Cluster Rank =4 USER Number of conformations in this cluster = 1 USER USER RMSD fromreference structure = 2.357 A USER USER Estimated Free Energy of Binding= −11.14 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+6.83e−09 [Temperature = 298.15 K] USER USER Final Docked Energy =−14.27 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −15.50 kcal/mol USER (2) Final Internal Energy of Ligand = +1.23kcal/mol USER (3) Torsional Free Energy = +4.36 kcal/mol USER USER USERDPF = gglc.dpf USER NEWDPF move gglc.pdbq USER NEWDPF about 1.37400018.170000 13.289000 USER NEWDPF tran0 −1.885183 18.542385 13.095416 USERNEWDPF quat0 −0.244916 −0.731261 −0.636611 26.291954 USER NEWDPF ndihe14 USER NEWDPF dihe0 −80.30 103.41 90.05 −73.90 69.78 −148.03 −11.12−57.83 −140.70 −113.73 44.74 −113.80 110.17 178.98 USER USER Rank x y zvdW Elec q RMS ATOM 1 N1 MOL 4 −0.839 19.463 6.890 −0.37 −0.20 −0.2112.357 ATOM 2 C8 MOL 4 0.281 20.286 6.893 −0.54 +0.00 +0.000 2.357 ATOM 3C6 MOL 4 0.351 21.430 6.196 −0.55 +0.00 +0.000 2.357 ATOM 4 C5 MOL 4−0.753 21.826 5.378 −0.64 +0.25 +0.396 2.357 ATOM 5 O11 MOL 4 −0.84222.841 4.688 −0.11 −0.27 −0.396 2.357 ATOM 6 N3 MOL 4 −1.840 20.9525.409 −0.47 −0.22 −0.440 2.357 ATOM 7 H3 MOL 4 −2.660 21.211 4.841 −0.26−0.16 +0.440 2.357 ATOM 8 C2 MOL 4 −1.924 19.784 6.122 −0.80 +0.38+0.396 2.357 ATOM 9 O10 MOL 4 −2.927 19.070 6.086 −0.43 −0.74 −0.3962.357 ATOM 10 C12 MOL 4 −0.868 18.233 7.693 −0.63 +0.32 +0.324 2.357ATOM 11 O22 MOL 4 −0.784 18.641 9.053 −0.08 −0.23 −0.227 2.357 ATOM 12C20 MOL 4 −0.285 17.537 9.855 −0.64 +0.11 +0.113 2.357 ATOM 13 C25 MOL 40.750 18.078 10.843 −0.47 +0.12 +0.113 2.357 ATOM 14 O28 MOL 4 1.78818.682 10.095 +0.00 −0.41 −0.368 2.357 ATOM 15 P29 MOL 4 3.179 18.1659.561 −0.52 +1.51 +1.019 2.357 ATOM 16 O30 MOL 4 3.397 16.797 10.110−0.48 −0.48 −0.255 2.357 ATOM 17 O31 MOL 4 3.218 18.349 8.075 −0.08−0.33 −0.255 2.357 ATOM 18 O32 MOL 4 4.059 19.219 10.374 −0.30 −0.90−0.510 2.357 ATOM 19 P33 MOL 4 4.034 19.725 11.891 −0.53 +1.41 +1.0192.357 ATOM 20 O35 MOL 4 2.797 20.548 11.891 −0.04 −0.31 −0.255 2.357ATOM 21 O36 MOL 4 5.316 20.298 12.371 −0.27 −0.36 −0.255 2.357 ATOM 22O34 MOL 4 3.849 18.377 12.770 +0.05 −0.48 −0.368 2.357 ATOM 23 C37 MOL 43.591 19.027 15.377 −0.24 +0.19 +0.227 2.357 ATOM 24 O39 MOL 4 2.74219.879 15.024 +0.10 −0.18 −0.227 2.357 ATOM 25 C40 MOL 4 1.426 19.54214.529 −0.42 +0.11 +0.113 2.357 ATOM 26 C50 MOL 4 0.666 20.854 14.577−0.58 +0.10 +0.113 2.357 ATOM 27 O61 MOL 4 −0.629 20.701 14.112 −0.22−0.65 −0.537 2.357 ATOM 28 H61 MOL 4 −1.190 20.496 14.875 +0.06 +0.50+0.424 2.357 ATOM 29 C41 MOL 4 0.858 18.450 15.419 −0.47 +0.10 +0.1132.357 ATOM 30 O48 MOL 4 −0.369 17.975 14.918 −0.22 −0.81 −0.537 2.357ATOM 31 H48 MOL 4 −0.707 18.586 14.280 +0.03 +0.75 +0.424 2.357 ATOM 32C42 MOL 4 1.813 17.269 15.443 −0.39 +0.10 +0.113 2.357 ATOM 33 O46 MOL 41.338 16.250 16.269 −0.05 −0.47 −0.537 2.357 ATOM 34 H46 MOL 4 2.09215.778 16.601 +0.08 +0.37 +0.424 2.357 ATOM 35 C43 MOL 4 3.170 17.71415.988 −0.30 +0.17 +0.211 2.357 ATOM 36 N51 MOL 4 4.177 16.704 15.846−0.22 −0.58 −0.650 2.357 ATOM 37 H51 MOL 4 4.699 16.409 16.683 +0.08+0.40 +0.440 2.357 ATOM 38 C53 MOL 4 4.474 16.120 14.658 −0.42 +0.40+0.396 2.357 ATOM 39 O54 MOL 4 3.829 16.283 13.661 −0.12 −0.44 −0.3962.357 ATOM 40 C53 MOL 4 5.716 15.257 14.680 −0.61 +0.00 +0.000 2.357ATOM 41 C18 MOL 4 0.307 16.542 8.856 −0.70 +0.09 +0.113 2.357 ATOM 42O23 MOL 4 −0.610 15.463 8.651 −0.29 −0.38 −0.537 2.357 ATOM 43 H23 MOL 4−0.373 14.973 7.775 −0.16 +0.13 +0.424 2.357 ATOM 44 C14 MOL 4 0.36717.341 7.533 −0.63 +0.09 +0.113 2.357 ATOM 45 O16 MOL 4 0.208 16.4706.439 −0.25 −0.33 −0.537 2.357 ATOM 46 H16 MOL 4 0.925 15.732 6.480−0.11 +0.03 +0.424 2.357 TER ENDMDL MODEL 82 USER Run = 82 USER ClusterRank = 5 USER Number of conformations in this cluster = 1 USER USER RMSDfrom reference structure = 1.930 A USER USER Estimated Free Energy ofBinding = −10.21 kcal/mol [= (1) + (3)] USER Estimated InhibitionConstant, Ki = +3.29e−08 [Temperature = 298.15 K] USER USER Final DockedEnergy = −14.04 kcal/mol [= (1) + (2)] USER USER (1) FinalIntermolecular Energy = −14.57 kcal/mol USER (2) Final Internal Energyof Ligand = +0.53 kcal/mol USER (3) Torsional Free Energy = +4.36kcal/mol USER USER USER DPF = gglc.dpf USER NEWDPF move gglc.pdbq USERNEWDPF about 1.374000 18.170000 13.289000 USER NEWDPF tran0 0.19390317.421421 13.547938 USER NEWDPF quat0 −0.008747 −0.059915 −0.99816518.282000 USER NEWDPF ndihe 14 USER NEWDPF dihe0 13.49 37.08 −171.27−65.94 93.80 −171.40 161.25 −47.65 −75.60 −32.21 −150.60 163.10 54.42−74.79 USER USER Rank x y z vdW Elec q RMS ATOM 1 N1 MOL 5 −0.543 19.3147.520 −0.34 −0.20 −0.211 1.930 ATOM 2 C8 MOL 5 0.567 20.127 7.324 −0.46+0.00 +0.000 1.930 ATOM 3 C6 MOL 5 0.486 21.367 6.818 −0.34 +0.00 +0.0001.930 ATOM 4 C5 MOL 5 −0.788 21.886 6.426 −0.70 +0.30 +0.396 1.930 ATOM5 O11 MOL 5 −1.026 22.998 5.954 −0.13 −0.31 −0.396 1.930 ATOM 6 N3 MOL 5−1.859 21.018 6.638 −0.51 −0.34 −0.440 1.930 ATOM 7 H3 MOL 5 −2.79421.362 6.379 −0.04 +0.24 +0.440 1.930 ATOM 8 C2 MOL 5 −1.787 19.7527.159 −0.74 +0.42 +0.396 1.930 ATOM 9 O10 MOL 5 −2.789 19.051 7.308−0.50 −0.63 −0.396 1.930 ATOM 10 C12 MOL 5 −0.396 17.972 8.101 −0.60+0.30 +0.324 1.930 ATOM 11 O22 MOL 5 0.093 18.160 9.424 −0.05 −0.22−0.227 1.930 ATOM 12 C20 MOL 5 0.751 16.943 9.869 −0.56 +0.10 +0.1131.930 ATOM 13 C25 MOL 5 2.049 17.322 10.584 −0.51 +0.13 +0.113 1.930ATOM 14 O28 MOL 5 1.755 18.368 11.490 +0.00 −0.43 −0.368 1.930 ATOM 15P29 MOL 5 2.594 19.577 12.057 −0.43 +1.20 +1.019 1.930 ATOM 16 O30 MOL 53.351 20.177 10.923 −0.11 −0.38 −0.255 1.930 ATOM 17 O31 MOL 5 1.68220.462 12.849 +0.09 −0.28 −0.255 1.930 ATOM 18 O32 MOL 5 3.572 18.68312.946 +0.09 −0.60 −0.510 1.930 ATOM 19 P33 MOL 5 4.346 18.944 14.321−0.27 +0.99 +1.019 1.930 ATOM 20 O35 MOL 5 3.734 20.229 14.747 +0.08−0.21 −0.255 1.930 ATOM 21 O36 MOL 5 5.821 18.809 14.233 +0.07 −0.26−0.255 1.930 ATOM 22 O34 MOL 5 3.893 17.724 15.284 +0.12 −0.33 −0.3681.930 ATOM 23 C37 MOL 5 2.319 18.670 17.263 −0.09 +0.09 +0.227 1.930ATOM 24 O39 MOL 5 1.548 19.095 16.370 +0.08 −0.09 −0.227 1.930 ATOM 25C40 MOL 5 0.732 18.239 15.540 −0.49 +0.10 +0.113 1.930 ATOM 26 C50 MOL 5−0.259 19.188 14.891 −0.60 +0.13 +0.113 1.930 ATOM 27 O61 MOL 5 −0.74518.670 13.704 −0.40 −1.04 −0.537 1.930 ATOM 28 H61 MOL 5 −1.303 19.35113.296 +0.04 +0.90 +0.424 1.930 ATOM 29 C41 MOL 5 0.104 17.183 16.433−0.62 +0.10 +0.113 1.930 ATOM 30 O48 MOL 5 −0.600 16.231 15.673 −0.17−0.65 −0.537 1.930 ATOM 31 H48 MOL 5 −1.460 16.565 15.464 +0.02 +0.63+0.424 1.930 ATOM 32 C42 MOL 5 1.196 16.436 17.179 −0.56 +0.09 +0.1131.930 ATOM 33 O46 MOL 5 0.659 15.469 18.029 −0.30 −0.61 −0.537 1.930ATOM 34 H46 MOL 5 0.015 15.900 18.578 +0.03 +0.42 +0.424 1.930 ATOM 35C43 MOL 5 1.997 17.415 18.036 −0.45 +0.14 +0.211 1.930 ATOM 36 N51 MOL 53.169 16.816 18.604 −0.30 −0.59 −0.650 1.930 ATOM 37 H51 MOL 5 3.77716.251 17.994 +0.07 +0.40 +0.440 1.930 ATOM 38 C53 MOL 5 3.514 16.95919.909 −0.60 +0.48 +0.396 1.930 ATOM 39 O54 MOL 5 2.960 17.712 20.660−0.42 −0.71 −0.396 1.930 ATOM 40 C55 MOL 5 4.647 16.064 20.357 −0.61+0.00 +0.000 1.930 ATOM 41 C18 MOL 5 0.985 16.119 8.602 −0.50 +0.07+0.113 1.930 ATOM 42 O23 MOL 5 0.001 15.086 8.511 −0.37 −0.26 −0.5371.930 ATOM 43 H23 MOL 5 0.047 14.650 7.578 −0.34 −0.05 +0.424 1.930 ATOM44 C14 MOL 5 0.700 17.118 7.457 −0.65 +0.08 +0.113 1.930 ATOM 45 O16 MOL5 0.195 16.431 6.336 −0.26 −0.33 −0.537 1.930 ATOM 46 H16 MOL 5 0.60915.489 6.295 −0.08 +0.04 +0.424 1.930 TER ENDMDL MODEL 67 USER Run = 67USER Cluster Rank = 6 USER Number of conformations in this cluster = 1USER USER RMSD from reference structure = 2.315 A USER USER EstimatedFree Energy of Binding = −10.51 kcal/mol [= (1) + (3)] USER EstimatedInhibition Constant, Ki = +1.98e−08 [Temperature = 298.15 K] USER USERFinal Docked Energy = −14.02 kcal/mol [= (1) + (2)] USER USER (1) FinalIntermolecular Energy = −14.87 kcal/mol USER (2) Final Internal Energyof Ligand = +0.85 kcal/mol USER (3) Torsional Free Energy = +4.36kcal/mol USER USER USER DPF = gglc.dpf USER NEWDPF move gglc.pdbq USERNEWDPF about 1.374000 18.170000 13.289000 USER NEWDPF tran0 −1.84190718.296664 12.801292 USER NEWDPF quat0 0.212135 0.883799 0.417012−24.189452 USER NEWDPF ndihe 14 USER NEWDPF dihe0 −173.02 −25.87 34.48−36.19 −123.99 17.62 157.83 −14.42 −143.56 164.52 86.74 123.61 90.14176.84 USER USER Rank x y z vdW Elec q RMS ATOM 1 N1 MOL 6 −0.712 19.3336.628 −0.37 −0.19 −0.211 2.315 ATOM 2 C8 MOL 6 0.302 20.283 6.665 −0.54+0.00 +0.000 2.315 ATOM 3 C6 MOL 6 0.258 21.427 5.965 −0.56 +0.00 +0.0002.315 ATOM 4 C5 MOL 6 −0.858 21.689 5.111 −0.58 +0.23 +0.396 2.315 ATOM5 O11 MOL 6 −1.045 22.686 4.414 −0.11 −0.24 −0.396 2.315 ATOM 6 N3 MOL 6−1.834 20.693 5.110 −0.42 −0.20 −0.440 2.315 ATOM 7 H3 MOL 6 −2.66020.852 4.516 −0.26 −0.19 +0.440 2.315 ATOM 8 C2 MOL 6 −1.802 19.5235.825 −0.76 +0.38 +0.396 2.315 ATOM 9 O10 MOL 6 −2.712 18.695 5.760−0.43 −0.70 −0.396 2.315 ATOM 10 C12 MOL 6 −0.621 18.108 7.435 −0.63+0.31 +0.324 2.315 ATOM 11 O22 MOL 6 −0.630 18.524 8.796 −0.06 −0.22−0.227 2.315 ATOM 12 C20 MOL 6 −0.030 17.487 9.618 −0.63 +0.10 +0.1132.315 ATOM 13 C25 MOL 6 0.901 18.148 10.636 −0.51 +0.12 +0.113 2.315ATOM 14 O28 MOL 6 1.913 18.829 9.920 +0.00 −0.42 −0.368 2.315 ATOM 15P29 MOL 6 3.473 18.631 9.796 −0.56 +1.60 +1.019 2.315 ATOM 16 O30 MOL 63.839 17.411 10.571 −0.54 −0.50 −0.255 2.315 ATOM 17 O31 MOL 6 3.84818.691 8.348 −0.26 −0.41 −0.255 2.315 ATOM 18 O32 MOL 6 3.862 19.93510.629 −0.25 −0.87 −0.510 2.315 ATOM 19 P33 MOL 6 4.085 20.212 12.188−0.53 +1.36 +1.019 2.315 ATOM 20 O35 MOL 6 3.763 21.659 12.265 −0.31−0.33 −0.255 2.315 ATOM 21 O36 MOL 6 5.369 19.699 12.727 −0.08 −0.31−0.255 2.315 ATOM 22 O34 MOL 6 2.958 19.314 12.928 +0.07 −0.41 −0.3682.315 ATOM 23 C37 MOL 6 3.118 19.684 15.597 −0.27 +0.17 +0.227 2.315ATOM 24 O39 MOL 6 2.275 20.602 15.464 +0.05 −0.16 −0.227 2.315 ATOM 25C40 MOL 6 0.885 20.374 15.141 −0.51 +0.08 +0.113 2.315 ATOM 26 C50 MOL 60.214 21.702 15.437 −0.64 +0.07 +0.113 2.315 ATOM 27 O61 MOL 6 1.03122.518 16.199 −0.10 −0.29 −0.537 2.315 ATOM 28 H61 MOL 6 1.847 22.02616.380 +0.07 +0.23 +0.424 2.315 ATOM 29 C41 MOL 6 0.392 19.214 15.989−0.31 +0.05 +0.113 2.315 ATOM 30 O48 MOL 6 −0.919 18.847 15.633 +0.01−0.48 −0.537 2.315 ATOM 31 H48 MOL 6 −1.390 18.570 16.405 +0.07 +0.23+0.424 2.315 ATOM 32 C42 MOL 6 1.273 18.001 15.749 −0.43 +0.09 +0.1132.315 ATOM 33 O46 MOL 6 0.867 16.917 16.528 −0.06 −0.44 −0.537 2.315ATOM 34 H46 MOL 6 1.124 16.126 16.071 +0.06 +0.39 +0.424 2.315 ATOM 35C43 MOL 6 2.717 18.329 16.127 −0.29 +0.15 +0.211 2.315 ATOM 36 N51 MOL 63.635 17.302 15.732 −0.18 −0.56 −0.650 2.315 ATOM 37 H51 MOL 6 3.53016.882 14.798 +0.09 +0.40 +0.440 2.315 ATOM 38 C53 MOL 6 4.637 16.85816.534 −0.40 +0.36 +0.396 2.315 ATOM 39 O54 MOL 6 4.934 17.380 17.571+0.02 −0.38 −0.396 2.315 ATOM 40 C55 MOL 6 5.340 15.619 16.025 −0.45+0.00 +0.000 2.315 ATOM 41 C18 MOL 6 0.708 16.569 8.642 −0.67 +0.08+0.113 2.315 ATOM 42 O23 MOL 6 −0.068 15.389 8.413 −0.32 −0.28 −0.5372.315 ATOM 43 H23 MOL 6 0.540 14.648 8.030 −0.28 −0.11 +0.424 2.315 ATOM44 C14 MOL 6 0.715 17.370 7.319 −0.63 +0.09 +0.113 2.315 ATOM 45 O16 MOL6 0.696 16.485 6.224 −0.23 −0.31 −0.537 2.315 ATOM 46 H16 MOL 6 −0.21816.541 5.752 +0.03 +0.32 +0.424 2.315 TER ENDMDL MODEL 55 USER Run = 55USER Cluster Rank = 7 USER Number of conformations in this cluster = 1USER USER RMSD from reference structure = 2.537 A USER USER EstimatedFree Energy of Binding = −10.49 kcal/mol [= (1) + (3)] USER EstimatedInhibition Constant, Ki = +2.06e−08 [Temperature = 298.15 K] USER USERFinal Docked Energy = −13.98 kcal/mol [= (1) + (2)] USER USER (1) FinalIntermolecular Energy = −14.84 kcal/mol USER (2) Final Internal Energyof Ligand = +0.86 kcal/mol USER (3) Torsional Free Energy = +4.36kcal/mol USER USER USER DPF = gglc.dpf USER NEWDPF move gglc.pdbq USERNEWDPF about 1.374000 18.170000 13.289000 USER NEWDPF tran0 −0.65291018.021718 13.498063 USER NEWDPF quat0 −0.275211 −0.299395 −0.91357622.617879 USER NEWDPF ndihe 14 USER NEWDPF dihe0 30.21 5.52 45.90 −49.02−170.17 90.62 173.88 55.56 −57.61 176.17 93.35 −123.78 −37.83 160.53USER USER Rank x y z vdW Elec q RMS ATOM 1 N1 MOL 7 −0.826 19.201 7.250−0.37 −0.20 −0.211 2.537 ATOM 2 C8 MOL 7 0.333 19.942 7.053 −0.52 +0.00+0.000 2.537 ATOM 3 C6 MOL 7 0.352 21.114 6.401 −0.54 +0.00 +0.000 2.537ATOM 4 C5 MOL 7 −0.860 21.631 5.846 −0.69 +0.27 +0.396 2.537 ATOM 5 O11MOL 7 −1.007 22.686 5.229 −0.15 −0.27 −0.396 2.537 ATOM 6 N3 MOL 7−1.985 20.836 6.069 −0.53 −0.30 −0.440 2.537 ATOM 7 H3 MOL 7 −2.88021.183 5.694 −0.24 +0.08 +0.440 2.537 ATOM 8 C2 MOL 7 −2.015 19.6406.738 −0.80 +0.43 +0.396 2.537 ATOM 9 O10 MOL 7 −3.059 19.002 6.884−0.46 −0.80 −0.396 2.537 ATOM 10 C12 MOL 7 −0.789 17.935 7.994 −0.63+0.31 +0.324 2.537 ATOM 11 O22 MOL 7 −0.396 18.262 9.322 −0.07 −0.22−0.227 2.537 ATOM 12 C20 MOL 7 0.165 17.082 9.960 −0.56 +0.10 +0.1132.537 ATOM 13 C25 MOL 7 1.420 17.495 10.730 −0.45 +0.12 +0.113 2.537ATOM 14 O28 MOL 7 2.470 17.655 9.796 −0.06 −0.46 −0.368 2.537 ATOM 15P29 MOL 7 3.355 18.886 9.362 −0.51 +1.58 +1.019 2.537 ATOM 16 O30 MOL 74.767 18.583 9.733 −0.49 −0.54 −0.255 2.537 ATOM 17 O31 MOL 7 3.05119.214 7.934 −0.05 −0.33 −0.255 2.537 ATOM 18 O32 MOL 7 2.728 19.90610.417 −0.02 −0.68 −0.510 2.537 ATOM 19 P33 MOL 7 3.162 20.365 11.887−0.44 +1.28 +1.019 2.537 ATOM 20 O35 MOL 7 1.837 20.480 12.547 +0.18−0.28 −0.255 2.537 ATOM 21 O36 MOL 7 4.119 21.499 11.921 −0.20 −0.43−0.255 2.537 ATOM 22 O34 MOL 7 4.010 19.115 12.471 +0.04 −0.47 −0.3682.537 ATOM 23 C37 MOL 7 2.364 17.470 13.841 −0.14 +0.23 +0.227 2.537ATOM 24 O39 MOL 7 3.244 16.584 13.725 +0.08 −0.21 −0.227 2.537 ATOM 25C40 MOL 7 4.508 16.613 14.424 −0.37 +0.12 +0.113 2.537 ATOM 26 C50 MOL 75.057 15.208 14.254 −0.60 +0.11 +0.113 2.537 ATOM 27 O61 MOL 7 5.18414.879 12.916 −0.39 −0.67 −0.537 2.537 ATOM 28 H61 MOL 7 5.190 13.91112.854 −0.24 +0.10 +0.424 2.537 ATOM 29 C41 MOL 7 4.237 17.015 15.864−0.34 +0.10 +0.113 2.537 ATOM 30 O48 MOL 7 5.438 17.194 16.575 +0.08−0.52 −0.537 2.537 ATOM 31 H48 MOL 7 5.509 16.531 17.246 +0.07 +0.41+0.424 2.537 ATOM 32 C42 MOL 7 3.505 18.345 15.888 −0.25 +0.09 +0.1132.537 ATOM 33 O46 MOL 7 3.216 18.741 17.195 +0.10 −0.35 −0.537 2.537ATOM 34 H46 MOL 7 2.993 19.663 17.170 +0.07 +0.21 +0.424 2.537 ATOM 35C43 MOL 7 2.179 18.218 15.138 −0.33 +0.19 +0.211 2.537 ATOM 36 N51 MOL 71.535 19.484 14.943 −0.22 −0.54 −0.650 2.537 ATOM 37 H51 MOL 7 2.03620.215 14.420 +0.10 +0.39 +0.440 2.537 ATOM 38 C53 MOL 7 0.294 19.76215.417 −0.54 +0.27 +0.396 2.537 ATOM 39 O54 MOL 7 −0.427 18.938 15.906−0.15 −0.26 −0.396 2.537 ATOM 40 C55 MOL 7 −0.104 21.217 15.309 −0.68+0.00 +0.000 2.537 ATOM 41 C18 MOL 7 0.457 16.104 8.821 −0.72 +0.08+0.113 2.537 ATOM 42 O23 MOL 7 −0.566 15.106 8.770 −0.37 −0.37 −0.5372.537 ATOM 43 H23 MOL 7 −0.313 14.390 8.072 −0.33 +0.17 +0.424 2.537ATOM 44 C14 MOL 7 0.310 16.968 7.547 −0.68 +0.08 +0.113 2.537 ATOM 45O16 MOL 7 −0.139 16.171 6.477 −0.28 −0.32 −0.537 2.537 ATOM 46 H16 MOL 7−1.080 15.809 6.689 +0.02 +0.30 +0.424 2.537 TER ENDMDL MODEL 72 USERRun = 72 USER Cluster Rank = 8 USER Number of conformations in thiscluster = 2 USER USER RMSD from reference structure = 2.922 A USER USEREstimated Free Energy of Binding = −10.64 kcal/mol [= (1) + (3)] USEREstimated Inhibition Constant, Ki = +1.59e−08 [Temperature = 298.15 K]USER USER Final Docked Energy = −13.86 kcal/mol [= (1) + (2)] USER USER(1) Final Intermolecular Energy = −15.00 kcal/mol USER (2) FinalInternal Energy of Ligand = +1.14 kcal/mol USER (3) Torsional FreeEnergy = +4.36 kcal/mol USER USER USER DPF = gglc.dpf USER NEWDPF movegglc.pdbq USER NEWDPF about 1.374000 18.170000 13.289000 USER NEWDPFtran0 −1.524094 17.653868 12.293702 USER NEWDPF quat0 0.070250 −0.728192−0.681763 22.721636 USER NEWDPF ndihe 14 USER NEWDPF dihe0 100.39 −38.45−111.32 30.63 106.78 127.39 175.81 93.21 −143.01 31.02 122.18 −164.6917.90 153.28 USER USER Rank x y z vdW Elec q RMS ATOM 1 N1 MOL 8 −0.70719.470 6.253 −0.37 −0.19 −0.211 2.922 ATOM 2 C8 MOL 8 0.378 20.334 6.344−0.54 +0.00 +0.000 2.922 ATOM 3 C6 MOL 8 0.380 21.565 5.811 −0.55 +0.00+0.000 2.922 ATOM 4 C8 MOL 8 −0.764 22.020 5.084 −0.61 +0.24 +0.3962.922 ATOM 5 O11 MOL 8 −0.916 23.116 4.545 −0.10 −0.28 −0.396 2.922 ATOM6 N3 MOL 8 −1.814 21.103 5.020 −0.37 −0.16 −0.440 2.922 ATOM 7 H3 MOL 8−2.660 21.401 4.514 −0.23 −0.30 +0.440 2.922 ATOM 8 C2 MOL 8 −1.82719.845 5.565 −0.74 +0.32 +0.396 2.922 ATOM 9 O10 MOL 8 −2.801 19.0995.454 −0.41 −0.56 −0.396 2.922 ATOM 10 C12 MOL 8 −0.661 18.140 6.877−0.66 +0.30 +0.324 2.922 ATOM 11 O22 MOL 8 −0.552 18.360 8.279 −0.04−0.22 −0.227 2.922 ATOM 12 C20 MOL 8 0.016 17.179 8.906 −0.65 +0.10+0.113 2.922 ATOM 13 C25 MOL 8 1.057 17.624 9.934 −0.55 +0.11 +0.1132.922 ATOM 14 O28 MOL 8 2.282 17.820 9.253 −0.03 −0.43 −0.368 2.922 ATOM15 P29 MOL 8 3.685 18.393 9.691 −0.56 +1.70 +1.019 2.922 ATOM 16 O30 MOL8 4.366 17.350 10.509 −0.66 −0.61 −0.255 2.922 ATOM 17 O31 MOL 8 4.38818.914 8.477 −0.32 −0.52 −0.255 2.922 ATOM 18 O32 MOL 8 3.097 19.52910.646 −0.07 −0.71 −0.510 2.922 ATOM 19 P33 MOL 8 3.309 19.875 12.193−0.50 +1.24 +1.019 2.922 ATOM 20 O35 MOL 8 4.685 20.434 12.169 −0.39−0.38 −0.255 2.922 ATOM 21 O36 MOL 8 2.965 18.771 13.124 +0.09 −0.28−0.255 2.922 ATOM 22 O34 MOL 8 2.209 21.019 12.511 +0.09 −0.40 −0.3682.922 ATOM 23 C37 MOL 8 2.454 21.818 15.078 −0.22 +0.21 +0.227 2.922ATOM 24 O39 MOL 8 1.288 22.272 14.990 −0.04 −0.21 −0.227 2.922 ATOM 25C40 MOL 8 0.108 21.441 14.905 −0.70 +0.09 +0.113 2.922 ATOM 26 C50 MOL 8−1.038 22.399 15.174 −0.89 +0.11 +0.113 2.922 ATOM 27 O61 MOL 8 −1.57122.886 13.993 −0.40 −0.71 −0.537 2.922 ATOM 28 H61 MOL 8 −1.064 23.67613.750 +0.00 +0.61 +0.424 2.922 ATOM 29 C41 MOL 8 0.250 20.323 15.924+0.00 +0.03 +0.113 2.922 ATOM 30 O48 MOL 8 −0.802 19.396 15.808 −0.08−0.36 −0.537 2.922 ATOM 31 H48 MOL 8 −0.901 18.926 16.623 +0.04 +0.13+0.424 2.922 ATOM 32 C42 MOL 8 1.540 19.565 15.667 −0.37 +0.07 +0.1132.922 ATOM 33 O46 MOL 8 1.720 18.540 16.597 +0.06 −0.25 −0.537 2.922ATOM 34 H46 MOL 8 0.928 18.488 17.118 −0.06 +0.02 +0.424 2.922 ATOM 35C43 MOL 8 2.731 20.516 15.788 −0.34 +0.14 +0.211 2.922 ATOM 36 N51 MOL 83.959 19.917 15.356 −0.15 −0.52 −0.650 2.922 ATOM 37 H51 MOL 8 4.03519.602 14.378 +0.10 +0.40 +0.440 2.922 ATOM 38 C53 MOL 8 5.026 19.74516.176 −0.29 +0.34 +0.396 2.922 ATOM 39 O54 MOL 8 5.092 20.207 17.280+0.09 −0.35 −0.396 2.922 ATOM 40 C55 MOL 8 6.129 18.889 15.595 −0.37+0.00 +0.000 2.922 ATOM 41 C18 MOL 8 0.616 16.359 7.763 −0.58 +0.06+0.113 2.922 ATOM 42 O23 MOL 8 −0.261 15.279 7.433 −0.13 −0.16 −0.5372.922 ATOM 43 H23 MOL 8 0.027 14.433 7.947 −0.39 +0.07 +0.424 2.922 ATOM44 C14 MOL 8 0.603 17.336 6.565 −0.68 +0.09 +0.113 2.922 ATOM 45 O16 MOL8 0.447 16.618 5.363 −0.02 −0.41 −0.537 2.922 ATOM 46 H16 MOL 8 0.69915.631 5.517 −0.01 +0.19 +0.424 2.922 TER ENDMDL MODEL 97 USER Run = 97USER Cluster Rank = 8 USER Number of conformations in this cluster = 2USER USER RMSD from reference structure = 2.881 A USER USER EstimatedFree Energy of Binding = −7.70 kcal/mol [= (1) + (3)] USER EstimatedInhibition Constant, Ki = +2.29e−06 [Temperature = 298.15 K] USER USERFinal Docked Energy = −9.87 kcal/mol [= (1) + (2)] USER USER (1) FinalIntermolecular Energy = −12.05 kcal/mol USER (2) Final Internal Energyof Ligand = +2.18 kcal/mol USER (3) Torsional Free Energy = +4.36kcal/mol USER USER USER DPF = gglc.dpf USER NEWDPF move gglc.pdbq USERNEWDPF about 1.374000 18.170000 13.289000 USER NEWDPF tran0 −3.09005716.985686 11.648671 USER NEWDPF quat0 −0.328188 0.860514 0.389626−36.276032 USER NEWDPF ndihe 14 USER NEWDPF dihe0 157.96 59.07 −104.02−174.50 9.03 58.34 −174.77 106.42 −160.68 50.24 137.09 124.83 61.90165.61 USER USER Rank x y z vdW Elec q RMS ATOM 1 N1 MOL 8 −0.775 19.6496.357 −0.38 −0.19 −0.211 2.881 ATOM 2 C8 MOL 8 0.193 20.513 6.855 −0.54+0.00 +0.000 2.881 ATOM 3 C6 MOL 8 0.268 21.807 6.508 −0.56 +0.00 +0.0002.881 ATOM 4 C5 MOL 8 −0.661 22.337 5.559 −0.67 +0.28 +0.396 2.881 ATOM5 O11 MOL 8 −0.724 23.495 5.146 −0.04 −0.33 −0.396 2.881 ATOM 6 N3 MOL 8−1.599 21.417 5.089 −0.41 −0.19 −0.440 2.881 ATOM 7 H3 MOL 8 −2.29221.766 4.413 −0.21 −0.08 +0.440 2.881 ATOM 8 C2 MOL 8 −1.687 20.0955.441 −0.69 +0.28 +0.396 2.881 ATOM 9 O10 MOL 8 −2.550 19.353 4.970−0.26 −0.36 −0.396 2.881 ATOM 10 C12 MOL 8 −0.823 18.246 6.792 −0.67+0.31 +0.324 2.881 ATOM 11 O22 MOL 8 −1.110 18.269 8.185 −0.07 −0.23−0.227 2.881 ATOM 12 C20 MOL 8 −0.666 17.022 8.786 −0.65 +0.10 +0.1132.881 ATOM 13 C25 MOL 8 0.031 17.340 10.110 −0.57 +0.10 +0.113 2.881ATOM 14 O28 MOL 8 1.283 17.926 9.811 −0.02 −0.38 −0.368 2.881 ATOM 15P29 MOL 8 2.713 17.820 10.468 −0.52 +1.35 +1.019 2.881 ATOM 16 O30 MOL 82.640 16.800 11.552 −0.10 −0.29 −0.255 2.881 ATOM 17 O31 MOL 8 3.72517.630 9.381 −0.13 −0.48 −0.255 2.881 ATOM 18 O32 MOL 8 2.701 19.28311.103 +0.00 −0.65 −0.510 2.881 ATOM 19 P33 MOL 8 3.167 19.865 12.519−0.47 +1.17 +1.019 2.881 ATOM 20 O35 MOL 8 4.566 20.260 12.213 −0.37−0.36 −0.255 2.881 ATOM 21 O36 MOL 8 2.872 18.982 13.675 −0.10 −0.26−0.255 2.881 ATOM 22 O34 MOL 8 2.225 21.160 12.759 +0.01 −0.39 −0.3682.881 ATOM 23 C37 MOL 8 2.344 21.895 15.354 −0.31 +0.20 +0.227 2.881ATOM 24 O39 MOL 8 1.152 22.268 15.245 −0.07 −0.19 −0.227 2.881 ATOM 25C40 MOL 8 0.036 21.361 15.103 −0.69 +0.08 +0.113 2.881 ATOM 26 C50 MOL 8−1.181 22.228 15.366 −0.76 +0.10 +0.113 2.881 ATOM 27 O61 MOL 8 −0.92223.557 15.078 −0.29 −0.71 −0.537 2.881 ATOM 28 H61 MOL 8 0.021 23.71115.243 +0.04 +0.52 +0.424 2.881 ATOM 29 C41 MOL 8 0.228 20.225 16.092+0.35 +0.02 +0.113 2.881 ATOM 30 O48 MOL 8 −0.752 19.231 15.919 −0.10−0.33 −0.537 2.881 ATOM 31 H48 MOL 8 −1.610 19.606 16.055 +0.11 +0.20+0.424 2.881 ATOM 32 C42 MOL 8 1.576 19.566 15.851 −0.33 +0.06 +0.1132.881 ATOM 33 O46 MOL 8 1.802 18.528 16.756 +0.08 −0.23 −0.537 2.881ATOM 34 H46 MOL 8 0.972 18.328 17.171 −0.06 +0.06 +0.424 2.881 ATOM 35C43 MOL 8 2.692 20.593 16.033 −0.34 +0.13 +0.211 2.881 ATOM 36 N51 MOL 83.971 20.094 15.620 −0.15 −0.51 −0.650 2.881 ATOM 37 H51 MOL 8 4.14219.955 14.614 +0.08 +0.37 +0.440 2.881 ATOM 38 C53 MOL 8 4.966 19.79616.493 −0.29 +0.34 +0.396 2.881 ATOM 39 O54 MOL 8 4.921 20.061 17.662+0.10 −0.35 −0.396 2.881 ATOM 40 C55 MOL 8 6.140 19.069 15.877 −0.38+0.00 +0.000 2.881 ATOM 41 C18 MOL 8 0.268 16.384 7.757 −0.69 +0.07+0.113 2.881 ATOM 42 O23 MOL 8 −0.424 15.344 7.060 +0.04 −0.18 −0.5372.881 ATOM 43 H23 MOL 8 −1.237 15.743 6.568 +0.03 +0.30 +0.424 2.881ATOM 44 C14 MOL 8 0.523 17.519 6.739 −0.65 +0.09 +0.113 2.881 ATOM 45O16 MOL 8 0.739 16.974 5.458 +0.01 −0.43 −0.537 2.881 ATOM 46 H16 MOL 81.693 17.203 5.144 +0.05 +0.37 +0.424 2.881 TER ENDMDL MODEL 90 USER Run= 90 USER Cluster Rank = 9 USER Number of conformations in this cluster= 1 USER USER RMSD from reference structure = 1.901 A USER USEREstimated Free Energy of Binding = −9.53 kcal/mol [= (1) + (3)] USEREstimated Inhibition Constant, Ki = +1.04e−07 [Temperature = 298.15 K]USER USER Final Docked Energy = −13.83 kcal/mol [= (1) + (2)] USER USER(1) Final Intermolecular Energy = −13.88 kcal/mol USER (2) FinalInternal Energy of Ligand = +0.05 kcal/mol USER (3) Torsional FreeEnergy = +4.36 kcal/mol USER USER USER DPF = gglc.dpf USER NEWDPF movegglc.pdbq USER NEWDPF about 1.374000 18.170000 13.289000 USER NEWDPFtran0 1.490671 19.819369 12.866707 USER NEWDPF quat0 0.663104 −0.3615660.655410 −29.208596 USER NEWDPF ndihe 14 USER NEWDPF dihe0 93.86 −175.64−14.28 −163.19 170.56 163.57 −174.24 −57.45 22.38 36.00 58.92 76.8653.61 −7.32 USER USER Rank x y z vdW Elec q RMS ATOM 1 N1 MOL 9 −0.75519.943 6.917 −0.38 −0.19 −0.211 1.901 ATOM 2 C8 MOL 9 0.258 20.599 6.228−0.55 +0.00 +0.000 1.901 ATOM 3 C6 MOL 9 0.035 21.644 5.417 −0.54 +0.00+0.000 1.901 ATOM 4 C5 MOL 9 −1.303 22.103 5.211 −0.68 +0.22 +0.3961.901 ATOM 5 O11 MOL 9 −1.667 23.045 4.508 −0.10 −0.24 −0.396 1.901 ATOM6 N3 MOL 9 −2.274 21.398 5.922 −0.51 −0.21 −0.440 1.901 ATOM 7 H3 MOL 9−3.250 21.708 5.809 −0.26 +0.00 +0.440 1.901 ATOM 8 C2 MOL 9 −2.05620.332 6.757 −0.80 +0.37 +0.396 1.901 ATOM 9 O10 MOL 9 −2.979 19.7657.343 −0.41 −0.54 −0.396 1.901 ATOM 10 C12 MOL 9 −0.448 18.818 7.811−0.57 +0.31 +0.324 1.901 ATOM 11 O22 MOL 9 0.353 19.348 8.861 +0.05−0.23 −0.227 1.901 ATOM 12 C20 MOL 9 1.119 18.273 9.469 −0.52 +0.11+0.113 1.901 ATOM 13 C25 MOL 9 2.548 18.764 9.704 −0.52 +0.14 +0.1131.901 ATOM 14 O28 MOL 9 2.768 18.808 11.101 +0.01 −0.47 −0.368 1.901ATOM 15 P29 MOL 9 3.685 19.697 12.025 −0.51 +1.33 +1.019 1.901 ATOM 16O30 MOL 9 5.016 19.816 11.365 −0.41 −0.44 −0.255 1.901 ATOM 17 O31 MOL 92.946 20.954 12.364 −0.11 −0.29 −0.255 1.901 ATOM 18 O32 MOL 9 3.76918.644 13.221 +0.10 −0.59 −0.510 1.901 ATOM 19 P33 MOL 9 4.311 17.14213.319 −0.23 +1.53 +1.019 1.901 ATOM 20 O35 MOL 9 5.776 17.377 13.379−0.22 −0.40 −0.255 1.901 ATOM 21 O36 MOL 9 3.740 16.214 12.311 −0.37−0.46 −0.255 1.901 ATOM 22 O34 MOL 9 3.740 16.593 14.732 +0.06 −0.34−0.368 1.901 ATOM 23 C37 MOL 9 2.782 18.658 16.183 −0.27 +0.16 +0.2271.901 ATOM 24 O39 MOL 9 2.159 19.018 15.157 +0.09 −0.19 −0.227 1.901ATOM 25 C40 MOL 9 1.024 18.305 14.615 −0.33 +0.14 +0.113 1.901 ATOM 26C50 MOL 9 0.409 19.282 13.630 −0.50 +0.15 +0.113 1.901 ATOM 27 O61 MOL 90.174 18.678 12.407 −0.05 −0.83 −0.537 1.901 ATOM 28 H61 MOL 9 0.94218.856 11.842 +0.06 +0.52 +0.424 1.901 ATOM 29 C41 MOL 9 0.118 17.92215.773 −0.58 +0.10 +0.113 1.901 ATOM 30 O48 MOL 9 −0.944 17.108 15.337+0.05 −0.73 −0.537 1.901 ATOM 31 H48 MOL 9 −0.602 16.284 15.022 −0.20+0.58 +0.424 1.901 ATOM 32 C42 MOL 9 0.908 17.114 16.788 −0.54 +0.08+0.113 1.901 ATOM 33 O46 MOL 9 0.116 16.760 17.881 −0.17 −0.41 −0.5371.901 ATOM 34 H46 MOL 9 −0.107 15.843 17.785 +0.05 +0.49 +0.424 1.901ATOM 35 C43 MOL 9 2.077 17.948 17.313 −0.33 +0.11 +0.211 1.901 ATOM 36N51 MOL 9 2.982 17.180 18.116 −0.27 −0.53 −0.650 1.901 ATOM 37 H51 MOL 93.581 16.483 17.651 +0.08 +0.38 +0.440 1.901 ATOM 38 C53 MOL 9 3.08617.329 19.460 −0.54 +0.44 +0.396 1.901 ATOM 39 O54 MOL 9 2.547 18.20820.072 −0.46 −0.59 −0.396 1.901 ATOM 40 C55 MOL 9 3.922 16.270 20.144−0.60 +0.00 +0.000 1.901 ATOM 41 C18 MOL 9 1.042 17.108 8.481 −0.59+0.09 +0.113 1.901 ATOM 42 O23 MOL 9 0.081 16.153 8.939 −0.20 −0.39−0.537 1.901 ATOM 43 H23 MOL 9 −0.869 16.537 8.819 +0.06 +0.37 +0.4241.901 ATOM 44 C14 MOL 9 0.465 17.752 7.199 −0.60 +0.09 +0.113 1.901 ATOM45 O16 MOL 9 −0.294 16.804 6.486 −0.23 −0.41 −0.537 1.901 ATOM 46 H16MOL 9 −0.896 16.283 7.141 +0.04 +0.34 +0.424 1.901 TER ENDMDL MODEL 66USER Run = 66 USER Cluster Rank = 10 USER Number of conformations inthis cluster = 1 USER USER RMSD from reference structure = 2.182 A USERUSER Estimated Free Energy of Binding = −9.79 kcal/mol [= (1) + (3)]USER Estimated Inhibition Constant, Ki = +6.72e−08 [Temperature = 298.15K] USER USER Final Docked Energy = −13.67 kcal/mol [= (1) + (2)] USERUSER (1) Final Intermolecular Energy = −14.14 kcal/mol USER (2) FinalInternal Energy of Ligand = +0.48 kcal/mol USER (3) Torsional FreeEnergy = +4.36 kcal/mol USER USER USER DPF = gglc.dpf USER NEWDPF movegglc.pdbq USER NEWDPF about 1.374000 18.170000 13.289000 USER NEWDPFtran0 −0.939938 19.145584 13.627042 USER NEWDPF quat0 0.566730 0.3979730.721412 −23.305526 USER NEWDPF ndihe 14 USER NEWDPF dihe0 22.47 179.9752.78 −60.27 −179.98 175.37 −158.71 −49.97 −114.52 −132.20 109.02 30.3392.09 −2.77 USER USER Rank x y z vdW Elec q RMS ATOM 1 N1 MOL 10 −1.05019.493 7.277 −0.39 −0.21 −0.211 2.182 ATOM 2 C8 MOL 10 0.068 20.2717.000 −0.53 +0.00 +0.000 2.182 ATOM 3 C6 MOL 10 0.031 21.348 6.201 −0.60+0.00 +0.000 2.182 ATOM 4 C5 MOL 10 −1.198 21.713 5.567 −0.71 +0.24+0.396 2.182 ATOM 5 O11 MOL 10 −1.393 22.668 4.816 −0.15 −0.23 −0.3962.182 ATOM 6 N3 MOL 10 −2.278 20.887 5.877 −0.52 −0.24 −0.440 2.182 ATOM7 H3 MOL 10 −3.184 21.126 5.448 −0.26 −0.11 +0.440 2.182 ATOM 8 C2 MOL10 −2.252 19.788 6.696 −0.84 +0.43 +0.396 2.182 ATOM 9 O10 MOL 10 −3.25919.111 6.910 −0.24 −0.85 −0.396 2.182 ATOM 10 C12 MOL 10 −0.954 18.3388.180 −0.63 +0.33 +0.324 2.182 ATOM 11 O22 MOL 10 −0.609 18.858 9.459−0.03 −0.23 −0.227 2.182 ATOM 12 C20 MOL 10 0.007 17.807 10.253 −0.57+0.11 +0.113 2.182 ATOM 13 C25 MOL 10 1.219 18.393 10.980 −0.47 +0.13+0.113 2.182 ATOM 14 O28 MOL 10 0.994 18.263 12.371 +0.01 −0.54 −0.3682.182 ATOM 15 P29 MOL 10 0.740 19.303 13.528 −0.45 +1.30 +1.019 2.182ATOM 16 O30 MOL 10 2.065 19.692 14.089 +0.07 −0.25 −0.255 2.182 ATOM 17O31 MOL 10 −0.157 20.384 13.010 +0.10 −0.33 −0.255 2.182 ATOM 18 O32 MOL10 0.022 18.270 14.510 −0.30 −0.85 −0.510 2.182 ATOM 19 P33 MOL 10 0.45217.600 15.897 −0.55 +0.92 +1.019 2.182 ATOM 20 O35 MOL 10 1.125 16.36715.416 +0.02 −0.24 −0.255 2.182 ATOM 21 O36 MOL 10 −0.635 17.517 16.904−0.12 −0.17 −0.255 2.182 ATOM 22 O34 MOL 10 1.512 18.641 16.543 +0.06−0.15 −0.368 2.182 ATOM 23 C37 MOL 10 3.303 17.289 18.045 −0.41 +0.19+0.227 2.182 ATOM 24 O39 MOL 10 3.561 16.608 17.025 +0.05 −0.19 −0.2272.182 ATOM 25 C40 MOL 10 4.264 17.124 15.872 −0.33 +0.10 +0.113 2.182ATOM 26 C50 MOL 10 4.644 15.884 15.085 −0.42 +0.11 +0.113 2.182 ATOM 27O61 MOL 10 4.544 16.105 13.722 −0.29 −0.71 −0.537 2.182 ATOM 28 H61 MOL10 4.571 15.240 13.284 +0.05 +0.52 +0.424 2.182 ATOM 29 C41 MOL 10 5.44317.942 16.371 −0.32 +0.11 +0.113 2.182 ATOM 30 O48 MOL 10 6.098 18.58815.307 +0.08 −0.52 −0.537 2.182 ATOM 31 H48 MOL 10 5.496 19.176 14.875+0.10 +0.39 +0.424 2.182 ATOM 32 C42 MOL 10 4.945 19.028 17.309 −0.32+0.10 +0.113 2.182 ATOM 33 O46 MOL 10 6.001 19.790 17.809 +0.07 −0.56−0.537 2.182 ATOM 34 H46 MOL 10 5.625 20.529 18.270 +0.09 +0.42 +0.4242.182 ATOM 35 C43 MOL 10 4.227 18.392 18.500 −0.39 +0.20 +0.211 2.182ATOM 36 N51 MOL 10 3.554 19.359 19.315 −0.26 −0.62 −0.650 2.182 ATOM 37H51 MOL 10 2.594 19.631 19.063 −0.17 +0.17 +0.440 2.182 ATOM 38 C53 MOL10 4.124 19.931 20.406 −0.52 +0.56 +0.396 2.182 ATOM 39 O54 MOL 10 5.17219.575 20.868 −0.28 −0.72 −0.396 2.182 ATOM 40 C55 MOL 10 3.340 21.08720.986 −0.52 +0.00 +0.000 2.182 ATOM 41 C18 MOL 10 0.381 16.709 9.256−0.67 +0.09 +0.113 2.182 ATOM 42 O23 MOL 10 −0.580 15.652 9.322 −0.25−0.43 −0.537 2.182 ATOM 43 H23 MOL 10 −0.374 14.955 8.591 −0.08 +0.26+0.424 2.182 ATOM 44 C14 MOL 10 0.210 17.390 7.878 −0.62 +0.09 +0.1132.182 ATOM 45 O16 MOL 10 −0.168 16.435 6.915 −0.24 −0.35 −0.537 2.182ATOM 46 H16 MOL 10 −1.005 15.930 7.242 +0.03 +0.32 +0.424 2.182 TERENDMDL

[0597] TABLE 18 UDPGlcNAc CLUSTERING HISTOGRAM Lowest Mean Num ClusterDocked Docked in Histogram Rank Energy Run Energy Clus 5 10 15 20 25 3035  1 −11.34 30 −11.34 1 #  2 −11.18 31 −11.18 1 #  3 −11.15 5 −11.15 1#  4 −11.01 33 −11.01 1 #  5 −10.99 38 −10.79 2 ##  6 −10.52 3 −9.86 2##  7 −10.39 48 −10.39 1 #  8 −10.39 12 −10.39 1 #  9 −9.79 39 −9.79 1 #10 −9.65 28 −9.65 1 # 11 −9.40 44 −9.40 1 # 12 −9.27 36 −9.27 1 # 13−9.21 11 −9.21 1 # 14 −9.20 27 −9.20 1 # 15 −9.07 9 −9.07 1 # 16 −9.0045 −9.00 1 # 17 −8.64 15 −8.64 1 # 18 −8.60 14 −8.60 1 # 19 −8.58 1−8.58 1 # 20 −8.47 23 −8.47 1 # 21 −8.37 32 −8.37 1 # 22 −8.27 8 −8.27 1# 23 −8.20 41 −8.20 1 # 24 −8.17 21 −8.17 1 # 25 −8.08 42 −7.14 2 ## 26−8.06 4 −8.06 1 # 27 −8.05 29 −8.05 1 # 28 −7.94 13 −7.94 1 # 29 −7.9016 −7.90 1 # 30 −7.81 22 −7.81 1 # 31 −7.81 17 −7.81 1 # 32 −7.75 6−7.75 1 # 33 −7.72 49 −7.72 1 # 34 −7.72 26 −7.72 1 # 35 −7.71 47 −7.711 # 36 −7.38 24 −7.38 1 # 37 −7.32 34 −7.32 1 # 38 −7.09 43 −7.09 1 # 39−6.96 25 −6.96 1 # 40 −6.68 46 −6.68 1 # 41 −6.63 19 −6.63 1 # 42 −6.5850 −6.58 1 # 43 −6.56 7 −6.56 1 # 44 −6.55 2 −6.55 1 # 45 −6.48 35 −6.481 # 46 −5.82 18 −5.82 1 # 47 −5.45 10 −5.45 1 # Number of multi-memberconformational clusters found = 3, out of 50 runs. RMSD TABLE Sub-Docked Cluster Reference Grep Rank Rank Run Energy RMSD RMSD Pattern  11 30 −11.34 0.00 2.63 RANKING  2 1 31 −11.18 0.00 2.69 RANKING  3 1 5−11.15 0.00 2.45 RANKING  4 1 33 −11.01 0.00 3.26 RANKING  5 1 38 −10.990.00 2.24 RANKING  5 2 37 −10.58 1.12 2.43 RANKING  6 1 3 −10.52 0.003.26 RANKING  6 2 20 −9.20 1.45 3.72 RANKING  7 1 48 −10.39 0.00 2.80RANKING  8 1 12 −10.39 0.00 2.44 RANKING  9 1 39 −9.79 0.00 5.53 RANKING10 1 28 −9.65 0.00 4.36 RANKING 11 1 44 −9.40 0.00 3.88 RANKING 12 1 36−9.27 0.00 3.26 RANKING 13 1 11 −9.21 0.00 6.22 RANKING 14 1 27 −9.200.00 2.64 RANKING 15 1 9 −9.07 0.00 3.50 RANKING 16 1 45 −9.00 0.00 4.11RANKING 17 1 15 −8.64 0.00 2.48 RANKING 18 1 14 −8.60 0.00 2.56 RANKING19 1 1 −8.58 0.00 4.13 RANKING 20 1 23 −8.47 0.00 6.00 RANKING 21 1 32−8.37 0.00 3.57 RANKING 22 1 8 −8.27 0.00 2.84 RANKING 23 1 41 −8.200.00 4.25 RANKING 24 1 21 −8.17 0.00 2.76 RANKING 25 1 42 −8.08 0.004.06 RANKING 25 2 40 −6.19 1.49 3.93 RANKING 26 1 4 −8.06 0.00 3.50RANKING 27 1 29 −8.05 0.00 3.82 RANKING 28 1 13 −7.94 0.00 3.89 RANKING29 1 16 −7.90 0.00 2.61 RANKING 30 1 22 −7.81 0.00 4.98 RANKING 31 1 17−7.81 0.00 3.10 RANKING 32 1 6 −7.75 0.00 3.04 RANKING 33 1 49 −7.720.00 4.28 RANKING 34 1 26 −7.72 0.00 4.46 RANKING 35 1 47 −7.71 0.003.63 RANKING 36 1 24 −7.38 0.00 2.64 RANKING 37 1 34 −7.32 0.00 3.41RANKING 38 1 43 −7.09 0.00 6.14 RANKING 39 1 25 −6.96 0.00 4.18 RANKING40 1 46 −6.68 0.00 3.65 RANKING 41 1 19 −6.63 0.00 4.04 RANKING 42 1 50−6.58 0.00 5.44 RANKING 43 1 7 −6.56 0.00 4.46 RANKING 44 1 2 −6.55 0.003.45 RANKING 45 1 35 −6.48 0.00 3.84 RANKING 46 1 18 −5.82 0.00 4.04RANKING 47 1 10 −5.45 0.00 7.17 RANKING LOWEST ENERGY DOCKEDCONFORMATION from EACH CLUSTER Keeping original residue number(specified in the input PDBQ file) for outputing. MODEL 30 USER Run = 30USER Cluster Rank = 1 USER Number of conformations in this cluster = 1USER USER RMSD from reference structure = 2.634 A USER USER EstimatedFree Energy of Binding = −8.89 kcal/mol [= (1) + (3)] USER EstimatedInhibition Constant, Ki = +3.05e−07 [Temperature = 298.15 K] USER USERFinal Docked Energy = −11.34 kcal/mol [= (1) + (2)] USER USER (1) FinalIntermolecular Energy = −13.56 kcal/mol USER (2) Final Internal Energyof Ligand = +2.21 kcal/mol USER (3) Torsional Free Energy = +4.67kcal/mol USER USER USER DPF = doublecheck.dpf USER NEWDPF movedoublecheck.pdbq USER NEWDPF about 1.052000 −3.904000 −4.439000 USERNEWDPF tran0 −1.771499 −3.854861 −3.264925 USER NEWDPF quat0 −0.157682−0.879023 −0.449950 −31.528235 USER NEWDPF ndihe 15 USER NEWDPF dihe0−176.12 100.88 −121.76 −2.75 64.17 156.47 0.22 −6.95 −34.89 −38.42119.42 −28.27 −86.37 −86.48 62.15 USER USER x y z vdW Elec q RMS ATOM 1C2 URI 1 −1.246 −11.758 −6.106 −0.66 +0.25 +0.296 2.634 ATOM 2 N3 URI 1−1.176 −12.992 −5.509 −0.38 −0.20 −0.292 2.634 ATOM 3 C4 URI 1 −1.633−13.319 −4.231 −0.65 +0.25 +0.346 2.634 ATOM 4 C5 URI 1 −2.210 −12.228−3.510 −0.45 +0.00 +0.000 2.634 ATOM 5 C6 URI 1 −2.287 −11.019 −4.086−0.39 −0.04 −0.050 2.634 ATOM 6 N1 URI 1 −1.802 −10.755 −5.363 −0.31+0.03 +0.039 2.634 ATOM 7 O8 URI 1 −1.487 −14.477 −3.841 −0.23 −0.33−0.396 2.634 ATOM 8 O7 URI 1 −0.819 −11.564 −7.245 −0.26 −0.39 −0.3962.634 ATOM 9 H3 URI 1 −0.754 −13.730 −6.044 −0.14 +0.32 +0.393 2.634ATOM 10 C9 URI 1 −1.895 −9.407 −5.935 −0.45 +0.11 +0.174 2.634 ATOM 11O14 URI 1 −0.570 −9.029 −6.286 −0.01 −0.12 −0.227 2.634 ATOM 12 C13 URI1 −0.487 −7.580 −6.357 −0.44 +0.03 +0.113 2.634 ATOM 13 C16 URI 1 0.810−7.133 −5.683 −0.41 +0.04 +0.113 2.634 ATOM 14 O17 URI 1 1.815 −7.066−6.678 −0.02 −0.17 −0.368 2.634 ATOM 15 P18 URI 1 2.804 −5.929 −7.144−0.50 +0.85 +1.210 2.634 ATOM 16 O19 URI 1 3.054 −6.112 −8.602 +0.02−0.70 −0.850 2.634 ATOM 17 O20 URI 1 2.266 −4.611 −6.676 +0.04 −0.55−0.850 2.634 ATOM 18 O21 URI 1 4.056 −6.459 −6.310 −0.09 −0.50 −0.5102.634 ATOM 19 P22 URI 1 4.555 −6.213 −4.811 −0.55 +1.42 +1.210 2.634ATOM 20 O25 URI 1 5.025 −7.434 −4.110 −0.26 −1.13 −0.850 2.634 ATOM 21O24 URI 1 5.473 −5.062 −5.006 +0.07 −1.54 −0.850 2.634 ATOM 22 O23 URI 13.226 −5.781 −4.002 +0.01 −0.30 −0.368 2.634 ATOM 23 C37 URI 1 3.750−4.876 −3.057 −0.42 +0.23 +0.227 2.634 ATOM 24 C45 URI 1 2.695 −4.537−1.958 −0.30 +0.14 +0.211 2.634 ATOM 25 N41 URI 1 2.184 −5.800 −1.357−0.21 −0.31 −0.650 2.634 ATOM 26 H41 URI 1 2.259 −6.623 −1.956 +0.08+0.20 +0.440 2.634 ATOM 27 C49 URI 1 1.742 −5.892 −0.099 −0.28 +0.13+0.396 2.634 ATOM 28 O38 URI 1 1.652 −4.935 0.671 +0.17 −0.10 −0.3962.634 ATOM 29 C50 URI 1 1.343 −7.291 0.360 −0.34 +0.00 +0.000 2.634 ATOM30 C44 URI 1 1.562 −3.644 −2.552 −0.24 +0.08 +0.113 2.634 ATOM 31 O47URI 1 0.704 −3.180 −1.514 +0.16 −0.23 −0.537 2.634 ATOM 32 H47 URI 10.121 −2.491 −1.898 +0.11 +0.26 +0.424 2.634 ATOM 33 C43 URI 1 2.114−2.412 −3.313 −0.36 +0.10 +0.113 2.634 ATOM 34 O48 URI 1 1.032 −1.739−3.946 −0.33 −1.17 −0.537 2.634 ATOM 35 H48 URI 1 1.255 −0.790 −3.876+0.06 +0.61 +0.424 2.634 ATOM 36 C46 URI 1 3.177 −2.839 −4.363 −0.45+0.11 +0.113 2.634 ATOM 37 C42 URI 1 3.876 −1.652 −5.044 −0.63 +0.13+0.113 2.634 ATOM 38 O39 URI 1 4.172 −1.982 −6.397 −0.16 −0.81 −0.5372.634 ATOM 39 H39 URI 1 3.324 −2.209 −6.844 +0.06 +0.56 +0.424 2.634ATOM 40 O40 URI 1 4.200 −3.657 −3.719 +0.13 −0.27 −0.227 2.634 ATOM 41C12 URI 1 −1.739 −7.065 −5.647 −0.38 +0.04 +0.113 2.634 ATOM 42 O15 URI1 −2.712 −6.662 −6.617 −0.21 −0.43 −0.537 2.634 ATOM 43 H15 URI 1 −2.466−5.751 −6.861 −0.08 −0.15 +0.424 2.634 ATOM 44 C10 URI 1 −2.300 −8.318−4.938 −0.33 +0.07 +0.113 2.634 ATOM 45 O11 URI 1 −3.703 −8.230 −4.844−0.09 −0.53 −0.537 2.634 ATOM 46 H11 URI 1 −4.029 −8.632 −5.676 +0.07+0.53 +0.424 2.634 TER ENDMDL MODEL 31 USER Run = 31 USER Cluster Rank =2 USER Number of conformations in this cluster = 1 USER USER RMSD fromreference structure = 2.687 A USER USER Estimated Free Energy of Binding= −8.03 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+1.29e−06 [Temperature = 298.15 K] USER USER Final Docked Energy =−11.18 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −12.70 kcal/mol USER (2) Final Internal Energy of Ligand = +1.52kcal/mol USER (3) Torsional Free Energy = +4.67 kcal/mol USER USER USERDPF = doublecheck.dpf USER NEWDPF move doublecheck.pdbq USER NEWDPFabout 1.052000 −3.904000 −4.439000 USER NEWDPF tran0 1.559303 −4.038746−5.204860 USER NEWDPF quat0 0.800329 0.386363 0.458473 −7.718583 USERNEWDPF ndihe 15 USER NEWDPF dihe0 132.17 28.44 114.10 38.17 −172.65179.25 1.60 23.84 −28.82 179.95 −95.75 −88.86 −77.69 −119.86 9.41 USERUSER x y z vdW Elec q RMS ATOM 1 C2 URI 1 −1.442 −11.845 −6.135 −0.64+0.24 +0.296 2.687 ATOM 2 N3 URI 1 −1.476 −12.964 −5.341 −0.40 −0.20−0.292 2.687 ATOM 3 C4 URI 1 −1.415 −12.988 −3.946 −0.66 +0.24 +0.3462.687 ATOM 4 C5 URI 1 −1.293 −11.702 −3.334 −0.46 +0.00 +0.000 2.687ATOM 5 C6 URI 1 −1.264 −10.603 −4.102 −0.27 −0.03 −0.050 2.687 ATOM 6 N1URI 1 −1.318 −10.646 −5.491 −0.33 +0.03 +0.039 2.687 ATOM 7 O8 URI 1−1.450 −14.081 −3.382 −0.15 −0.30 −0.396 2.687 ATOM 8 O7 URI 1 −1.507−11.921 −7.362 −0.25 −0.26 −0.396 2.687 ATOM 9 H3 URI 1 −1.551 −13.849−5.808 −0.19 +0.09 +0.393 2.687 ATOM 10 C9 URI 1 −1.260 −9.411 −6.281−0.50 +0.10 +0.174 2.687 ATOM 11 O14 URI 1 0.073 −8.927 −6.171 −0.04−0.12 −0.227 2.687 ATOM 12 C13 URI 1 0.090 −7.502 −6.456 −0.46 +0.04+0.113 2.687 ATOM 13 C16 URI 1 0.994 −6.811 −5.434 −0.38 +0.04 +0.1132.687 ATOM 14 O17 URI 1 2.280 −7.393 −5.530 −0.07 −0.20 −0.368 2.687ATOM 15 P18 URI 1 3.739 −6.794 −5.588 −0.65 +1.02 +1.210 2.687 ATOM 16O19 URI 1 4.666 −7.793 −4.987 −0.29 −0.83 −0.850 2.687 ATOM 17 O20 URI 14.006 −6.331 −6.987 −0.04 −0.85 −0.850 2.687 ATOM 18 O21 URI 1 3.465−5.616 −4.549 +0.01 −0.45 −0.510 2.687 ATOM 19 P22 URI 1 2.962 −5.592−3.031 −0.44 +0.90 +1.210 2.687 ATOM 20 O25 URI 1 2.583 −6.921 −2.488+0.07 −0.43 −0.850 2.687 ATOM 21 O24 URI 1 4.042 −4.801 −2.390 −0.06−1.00 −0.850 2.687 ATOM 22 O23 URI 1 1.571 −4.772 −3.074 +0.13 −0.22−0.368 2.687 ATOM 23 C37 URI 1 1.656 −4.008 −1.892 −0.22 +0.12 +0.2272.687 ATOM 24 C45 URI 1 0.292 −3.990 −1.135 −0.14 +0.06 +0.211 2.687ATOM 25 N41 URI 1 −0.167 −5.389 −0.910 −0.06 −0.14 −0.650 2.687 ATOM 26H41 URI 1 0.221 −6.078 −1.555 +0.11 +0.12 +0.440 2.687 ATOM 27 C49 URI 1−0.952 −5.752 0.109 −0.10 +0.04 +0.396 2.687 ATOM 28 O38 URI 1 −1.428−4.964 0.927 +0.20 +0.01 −0.396 2.687 ATOM 29 C50 URI 1 −1.241 −7.2460.219 −0.13 +0.00 +0.000 2.687 ATOM 30 C44 URI 1 −0.748 −3.126 −1.914−0.26 +0.05 +0.113 2.687 ATOM 31 O47 URI 1 −1.929 −2.954 −1.135 +0.10+0.09 −0.537 2.687 ATOM 32 H47 URI 1 −2.028 −1.995 −0.955 −0.17 −0.16+0.424 2.687 ATOM 33 C43 URI 1 −0.200 −1.724 −2.282 −0.34 +0.10 +0.1132.687 ATOM 34 O48 URI 1 −1.147 −1.064 −3.113 −0.37 −0.82 −0.537 2.687ATOM 35 H48 URI 1 −1.893 −0.849 −2.518 −0.02 +0.11 +0.424 2.687 ATOM 36C46 URI 1 1.171 −1.837 −3.003 −0.35 +0.13 +0.113 2.687 ATOM 37 C42 URI 11.842 −0.478 −3.257 −0.49 +0.08 +0.113 2.687 ATOM 38 O39 URI 1 2.097−0.321 −4.649 −0.35 −0.72 −0.537 2.687 ATOM 39 H39 URI 1 2.767 −0.993−4.910 +0.06 +0.51 +0.424 2.687 ATOM 40 O40 URI 1 2.082 −2.647 −2.201+0.10 −0.13 −0.227 2.687 ATOM 41 C12 URI 1 −1.367 −7.050 −6.368 −0.37+0.02 +0.113 2.687 ATOM 42 O15 URI 1 −1.908 −6.907 −7.686 −0.13 −0.12−0.537 2.687 ATOM 43 H15 URI 1 −1.211 −6.458 −8.200 −0.16 −0.03 +0.4242.687 ATOM 44 C10 URI 1 −2.085 −8.253 −5.714 −0.39 +0.07 +0.113 2.687ATOM 45 O11 URI 1 −3.416 −8.324 −6.170 −0.23 −0.66 −0.537 2.687 ATOM 46H11 URI 1 −3.914 −8.695 −5.413 +0.08 +0.48 +0.424 2.687 TER ENDMDL MODEL5 USER Run = 5 USER Cluster Rank = 3 USER Number of conformations inthis cluster = 1 USER USER RMSD from reference structure = 2.450 A USERUSER Estimated Free Energy of Binding = −9.04 kcal/mol [= (1) + (3)]USER Estimated Inhibition Constant, Ki = +2.37e−07 [Temperature = 298.15K] USER USER Final Docked Energy = −11.15 kcal/mol [= (1) + (2)] USERUSER (1) Final Intermolecular Energy = −13.71 kcal/mol USER (2) FinalInternal Energy of Ligand = +2.56 kcal/mol USER (3) Torsional FreeEnergy = +4.67 kcal/mol USER USER USER DPF = doublecheck.dpf USER NEWDPFmove doublecheck.pdbq USER NEWDPF about 1.052000 −3.904000 −4.439000USER NEWDPF tran0 0.430595 −4.211854 −2.602465 USER NEWDPF quat0−0.328266 0.943878 −0.036541 −20.430492 USER NEWDPF ndihe 15 USER NEWDPFdihe0 −170.85 161.31 −96.28 111.81 −31.46 179.73 127.64 24.59 −54.25−133.58 −67.41 −10.09 40.58 −77.37 −11.69 USER USER x y z vdW Elec q RMSATOM 1 C2 URI 1 −1.220 −11.791 −5.864 −0.67 +0.25 +0.296 2.450 ATOM 2 N3URI 1 −1.329 −13.058 −5.347 −0.41 −0.20 −0.292 2.450 ATOM 3 C4 URI 1−1.646 −13.387 −4.028 −0.65 +0.25 +0.346 2.450 ATOM 4 C5 URI 1 −1.854−12.263 −3.169 −0.50 +0.00 +0.000 2.450 ATOM 5 C6 URI 1 −1.754 −11.021−3.666 −0.42 −0.03 −0.050 2.450 ATOM 6 N1 URI 1 −1.424 −10.759 −4.992−0.31 +0.03 +0.039 2.450 ATOM 7 O8 URI 1 −1.698 −14.578 −3.723 −0.19−0.32 −0.396 2.450 ATOM 8 O7 URI 1 −0.940 −11.597 −7.048 −0.27 −0.38−0.396 2.450 ATOM 9 H3 URI 1 −1.166 −13.821 −5.979 −0.23 +0.16 +0.3932.450 ATOM 10 C9 URI 1 −1.307 −9.378 −5.475 −0.43 +0.10 +0.174 2.450ATOM 11 O14 URI 1 −0.462 −8.701 −4.552 +0.08 −0.11 −0.227 2.450 ATOM 12C13 URI 1 −0.708 −7.272 −4.638 −0.30 +0.04 +0.113 2.450 ATOM 13 C16 URI1 −0.759 −6.701 −3.221 −0.22 +0.03 +0.113 2.450 ATOM 14 O17 URI 1 0.489−6.090 −2.954 +0.13 −0.14 −0.368 2.450 ATOM 15 P18 URI 1 1.714 −6.482−2.040 −0.34 +0.49 +1.210 2.450 ATOM 16 O19 URI 1 2.068 −5.291 −1.217+0.10 −0.39 −0.850 2.450 ATOM 17 O20 URI 1 1.387 −7.760 −1.331 +0.03−0.18 −0.850 2.450 ATOM 18 O21 URI 1 2.756 −6.643 −3.235 −0.01 −0.32−0.510 2.450 ATOM 19 P22 URI 1 3.701 −5.610 −4.009 −0.56 +1.15 +1.2102.450 ATOM 20 O25 URI 1 4.377 −4.620 −3.133 −0.01 −1.10 −0.850 2.450ATOM 21 O24 URI 1 4.501 −6.536 −4.849 −0.15 −0.94 −0.850 2.450 ATOM 22O23 URI 1 2.691 −4.721 −4.902 +0.09 −0.29 −0.368 2.450 ATOM 23 C37 URI 13.583 −4.079 −5.785 −0.50 +0.26 +0.227 2.450 ATOM 24 C45 URI 1 3.219−2.571 −5.953 −0.58 +0.25 +0.211 2.450 ATOM 25 N41 URI 1 3.138 −1.929−4.612 −0.36 −0.68 −0.650 2.450 ATOM 26 H41 URI 1 3.943 −1.357 −4.360+0.05 +0.44 +0.440 2.450 ATOM 27 C49 URI 1 2.063 −2.007 −3.821 −0.45+0.43 +0.396 2.450 ATOM 28 O38 URI 1 1.057 −2.667 −4.088 −0.27 −0.76−0.396 2.450 ATOM 29 C50 URI 1 2.139 −1.209 −2.523 −0.41 +0.00 +0.0002.450 ATOM 30 C44 URI 1 1.904 −2.421 −6.779 −0.61 +0.12 +0.113 2.450ATOM 31 O47 URI 1 1.671 −1.051 −7.094 −0.17 −0.93 −0.537 2.450 ATOM 32H47 URI 1 0.891 −1.011 −7.687 +0.02 +0.60 +0.424 2.450 ATOM 33 C43 URI 11.939 −3.224 −8.104 −0.65 +0.08 +0.113 2.450 ATOM 34 O48 URI 1 0.658−3.156 −8.718 −0.18 −0.16 −0.537 2.450 ATOM 35 H48 URI 1 0.614 −3.949−9.290 +0.03 +0.10 +0.424 2.450 ATOM 36 C46 URI 1 2.340 −4.703 −7.845−0.58 +0.07 +0.113 2.450 ATOM 37 C42 URI 1 2.544 −5.517 −9.133 −0.65+0.08 +0.113 2.450 ATOM 38 O39 URI 1 1.676 −6.645 −9.130 −0.12 −0.35−0.537 2.450 ATOM 39 H39 URI 1 0.797 −6.351 −9.462 +0.05 +0.20 +0.4242.450 ATOM 40 O40 URI 1 3.582 −4.748 −7.081 −0.04 −0.25 −0.227 2.450ATOM 41 C12 URI 1 −2.032 −7.130 −5.388 −0.37 +0.05 +0.113 2.450 ATOM 42O15 URI 1 −1.779 −6.768 −6.749 −0.03 −0.07 −0.537 2.450 ATOM 43 H15 URI1 −0.918 −7.173 −6.965 +0.04 +0.07 +0.424 2.450 ATOM 44 C10 URI 1 −2.603−8.567 −5.402 −0.38 +0.08 +0.113 2.450 ATOM 45 O11 URI 1 −3.378 −8.765−6.562 −0.22 −0.53 −0.537 2.450 ATOM 46 H11 URI 1 −3.424 −7.880 −6.979+0.07 +0.60 +0.424 2.450 TER ENDMDL MODEL 33 USER Run = 33 USER ClusterRank = 4 USER Number of conformations in this cluster = 1 USER USER RMSDfrom reference structure = 3.263 A USER USER Estimated Free Energy ofBinding = −9.64 kcal/mol [= (1) + (3)] USER Estimated InhibitionConstant, Ki = +8.65e−08 [Temperature = 298.15 K] USER USER Final DockedEnergy = −11.01 kcal/mol [= (1) + (2)] USER USER (1) FinalIntermolecular Energy = −14.31 kcal/mol USER (2) Final Internal Energyof Ligand = +3.29 kcal/mol USER (3) Torsional Free Energy = +4.67kcal/mol USER USER USER DPF = doublecheck.dpf USER NEWDPF movedoublecheck.pdbq USER NEWDPF about 1.052000 −3.904000 −4.439000 USERNEWDPF tran0 4.590098 −2.756369 −5.137102 USER NEWDPF quat0 −0.210769−0.830206 −0.516076 45.524502 USER NEWDPF ndihe 15 USER NEWDPF dihe0−174.82 58.13 75.01 1.22 147.75 178.69 126.18 46.98 21.95 175.91 −179.99−180.00 1.25 1.77 −4.63 USER USER x y z vdW Elec q RMS ATOM 1 C2 URI 10.359 −9.506 −7.850 −0.60 +0.22 +0.296 3.263 ATOM 2 N3 URI 1 −0.464−10.428 −7.255 −0.49 −0.23 −0.292 3.263 ATOM 3 C4 URI 1 −1.207 −10.240−6.088 −0.56 +0.24 +0.346 3.263 ATOM 4 C5 URI 1 −1.053 −8.953 −5.486−0.41 +0.00 +0.000 3.263 ATOM 5 C6 URI 1 −0.254 −8.043 −6.063 −0.45−0.02 −0.050 3.263 ATOM 6 N1 URI 1 0.470 −8.296 −7.223 −0.39 +0.02+0.039 3.263 ATOM 7 O8 URI 1 −1.894 −11.176 −5.680 −0.23 −0.34 −0.3963.263 ATOM 8 O7 URI 1 0.974 −9.760 −8.886 +0.30 −0.44 −0.396 3.263 ATOM9 H3 URI 1 −0.538 −11.324 −7.701 +0.04 +0.41 +0.393 3.263 ATOM 10 C9 URI1 1.346 −7.268 −7.798 −0.49 +0.08 +0.174 3.263 ATOM 11 O14 URI 1 2.270−6.913 −6.777 −0.01 −0.12 −0.227 3.263 ATOM 12 C13 URI 1 2.805 −5.590−7.054 −0.52 +0.08 +0.113 3.263 ATOM 13 C16 URI 1 2.843 −4.797 −5.747−0.40 +0.09 +0.113 3.263 ATOM 14 O17 URI 1 3.370 −3.516 −6.033 +0.00−0.42 −0.368 3.263 ATOM 15 P18 URI 1 4.263 −2.504 −5.215 −0.66 +1.65+1.210 3.263 ATOM 16 O19 URI 1 5.547 −3.189 −4.891 −0.30 −1.71 −0.8503.263 ATOM 17 O20 URI 1 4.321 −1.209 −5.965 −0.09 −1.19 −0.850 3.263ATOM 18 O21 URI 1 3.325 −2.475 −3.926 +0.01 −0.47 −0.510 3.263 ATOM 19P22 URI 1 1.761 −2.726 −3.706 −0.34 +1.34 +1.210 3.263 ATOM 20 O25 URI 10.977 −2.855 −4.960 −0.25 −1.59 −0.850 3.263 ATOM 21 O24 URI 1 1.792−3.839 −2.724 +0.12 −0.57 −0.850 3.263 ATOM 22 O23 URI 1 1.217 −1.360−3.039 −0.14 −0.41 −0.368 3.263 ATOM 23 C37 URI 1 1.381 −1.630 −1.665−0.28 +0.10 +0.227 3.263 ATOM 24 C45 URI 1 0.003 −1.708 −0.938 −0.25+0.04 +0.211 3.263 ATOM 25 N41 URI 1 −0.872 −2.687 −1.639 −0.17 −0.22−0.650 3.263 ATOM 26 H41 URI 1 −0.942 −3.600 −1.190 +0.11 +0.08 +0.4403.263 ATOM 27 C49 URI 1 −1.593 −2.387 −2.724 −0.31 +0.32 +0.396 3.263ATOM 28 O38 URI 1 −1.561 −1.294 −3.292 −0.42 −0.59 −0.396 3.263 ATOM 29C50 URI 1 −2.495 −3.501 −3.246 −0.37 +0.00 +0.000 3.263 ATOM 30 C44 URI1 −0.635 −0.287 −0.836 −0.39 +0.00 +0.113 3.263 ATOM 31 O47 URI 1 −1.797−0.325 −0.011 −0.05 +0.24 −0.537 3.263 ATOM 32 H47 URI 1 −2.075 0.6010.152 +0.07 −0.23 +0.424 3.263 ATOM 33 C43 URI 1 0.342 0.763 −0.248−0.33 −0.02 +0.113 3.263 ATOM 34 O48 URI 1 −0.261 2.049 −0.329 +0.01+0.19 −0.537 3.263 ATOM 35 H48 URI 1 −0.597 2.222 0.573 +0.10 −0.25+0.424 3.263 ATOM 36 C46 URI 1 1.696 0.748 −1.012 −0.41 +0.00 +0.1133.263 ATOM 37 C42 URI 1 2.763 1.656 −0.382 −0.49 −0.02 +0.113 3.263 ATOM38 O39 URI 1 3.227 2.593 −1.348 −0.09 +0.07 −0.537 3.263 ATOM 39 H39 URI1 4.121 2.304 −1.643 −0.28 −0.18 +0.424 3.263 ATOM 40 O40 URI 1 2.224−0.612 −1.047 +0.08 −0.02 −0.227 3.263 ATOM 41 C12 URI 1 1.867 −4.982−8.096 −0.59 +0.05 +0.113 3.263 ATOM 42 O15 URI 1 2.469 −5.064 −9.392−0.17 −0.37 −0.537 3.263 ATOM 43 H15 URI 1 3.101 −4.322 −9.428 +0.04+0.35 +0.424 3.263 ATOM 44 C10 URI 1 0.653 −5.938 −8.101 −0.41 +0.01+0.113 3.263 ATOM 45 O11 URI 1 0.067 −5.965 −9.382 −0.04 −0.13 −0.5373.263 ATOM 46 H11 URI 1 −0.602 −6.678 −9.330 +0.05 +0.12 +0.424 3.263TER ENDMDL MODEL 38 USER Run = 38 USER Cluster Rank = 5 USER Number ofconformations in this cluster = 2 USER USER RMSD from referencestructure = 2.239 A USER USER Estimated Free Energy of Binding = −7.90kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+1.63e−06 [Temperature = 298.15 K] USER USER Final Docked Energy =−10.99 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −12.57 kcal/mol USER (2) Final Internal Energy of Ligand = +1.58kcal/mol USER (3) Torsional Free Energy = +4.67 kcal/mol USER USER USERDPF = doublecheck.dpf USER NEWDPF move doublecheck.pdbq USER NEWDPFabout 1.052000 −3.904000 −4.439000 USER NEWDPF tran0 0.595786 −3.729313−4.138938 USER NEWDPF quat0 0.558811 0.351350 0.751188 4.244783 USERNEWDPF ndihe 15 USER NEWDPF dihe0 176.73 32.66 159.58 34.03 −179.83−165.22 −60.39 −16.68 −2.69 158.61 92.79 −135.05 −61.02 −79.89 22.96USER USER x y z vdW Elec q RMS ATOM 1 C2 URI 1 −1.596 −11.630 −6.032−0.64 +0.24 +0.296 2.239 ATOM 2 N3 URI 1 −1.436 −12.846 −5.417 −0.40−0.21 −0.292 2.239 ATOM 3 C4 URI 1 −1.251 −13.062 −4.050 −0.70 +0.24+0.346 2.239 ATOM 4 C5 URI 1 −1.218 −11.872 −3.260 −0.50 +0.00 +0.0002.239 ATOM 5 C6 URI 1 −1.378 −10.679 −3.851 −0.27 −0.03 −0.050 2.239ATOM 6 N1 URI 1 −1.548 −10.529 −5.223 −0.30 +0.03 +0.039 2.239 ATOM 7 O8URI 1 −1.115 −14.221 −3.658 −0.23 −0.31 −0.396 2.239 ATOM 8 O7 URI 1−1.760 −11.537 −7.249 −0.23 −0.27 −0.396 2.239 ATOM 9 H3 URI 1 −1.454−13.658 −6.007 −0.24 +0.09 +0.393 2.239 ATOM 10 C9 URI 1 −1.697 −9.196−5.819 −0.43 +0.10 +0.174 2.239 ATOM 11 O14 URI 1 −0.380 −8.700 −6.024+0.01 −0.11 −0.227 2.239 ATOM 12 C13 URI 1 −0.421 −7.250 −6.102 −0.39+0.03 +0.113 2.239 ATOM 13 C16 URI 1 0.746 −6.685 −5.292 −0.35 +0.04+0.113 2.239 ATOM 14 O17 URI 1 1.795 −6.385 −6.193 +0.04 −0.17 −0.3682.239 ATOM 15 P18 URI 1 2.959 −5.320 −6.186 −0.44 +0.97 +1.210 2.239ATOM 16 O19 URI 1 4.225 −6.031 −5.849 −0.07 −0.95 −0.850 2.239 ATOM 17O20 URI 1 2.901 −4.544 −7.465 −0.02 −0.72 −0.850 2.239 ATOM 18 O21 URI 12.431 −4.521 −4.910 +0.10 −0.39 −0.510 2.239 ATOM 19 P22 URI 1 1.856−3.044 −4.707 −0.38 +1.37 +1.210 2.239 ATOM 20 O25 URI 1 2.323 −2.057−5.713 −0.12 −1.06 −0.850 2.239 ATOM 21 O24 URI 1 0.406 −3.326 −4.553−0.22 −1.70 −0.850 2.239 ATOM 22 O23 URI 1 2.512 −2.535 −3.322 +0.05−0.31 −0.368 2.239 ATOM 23 C37 URI 1 1.375 −2.413 −2.497 −0.29 +0.18+0.227 2.239 ATOM 24 C45 URI 1 1.761 −1.874 −1.084 −0.24 +0.06 +0.2112.239 ATOM 25 N41 URI 1 2.532 −0.609 −1.231 −0.19 −0.04 −0.650 2.239ATOM 26 H41 URI 1 3.533 −0.730 −1.383 −0.21 −0.21 +0.440 2.239 ATOM 27C49 URI 1 1.964 0.602 −1.260 −0.44 +0.01 +0.396 2.239 ATOM 28 O38 URI 10.758 0.801 −1.103 +0.05 +0.00 −0.396 2.239 ATOM 29 C50 URI 1 2.9131.770 −1.507 −0.54 +0.00 +0.000 2.239 ATOM 30 C44 URI 1 2.532 −2.966−0.280 −0.17 +0.03 +0.113 2.239 ATOM 31 O47 URI 1 2.719 −2.547 1.069+0.14 −0.09 −0.537 2.239 ATOM 32 H47 URI 1 2.932 −3.344 1.600 +0.11+0.10 +0.424 2.239 ATOM 33 C43 URI 1 1.792 −4.328 −0.267 −0.19 +0.04+0.113 2.239 ATOM 34 O48 URI 1 2.627 −5.300 0.352 +0.09 −0.23 −0.5372.239 ATOM 35 H48 URI 1 2.578 −5.096 1.307 +0.11 +0.14 +0.424 2.239 ATOM36 C46 URI 1 1.421 −4.771 −1.710 −0.20 +0.05 +0.113 2.239 ATOM 37 C42URI 1 0.551 −6.036 −1.757 −0.22 +0.04 +0.113 2.239 ATOM 38 O39 URI 11.327 −7.136 −2.221 +0.00 −0.18 −0.537 2.239 ATOM 39 H39 URI 1 2.106−6.773 −2.701 +0.08 +0.20 +0.424 2.239 ATOM 40 O40 URI 1 0.694 −3.698−2.380 +0.13 −0.15 −0.227 2.239 ATOM 41 C12 URI 1 −1.786 −6.849 −5.544−0.35 +0.03 +0.113 2.239 ATOM 42 O15 URI 1 −2.675 −6.539 −6.622 −0.16−0.36 −0.537 2.239 ATOM 43 H15 URI 1 −2.167 −5.952 −7.211 −0.16 −0.19+0.424 2.239 ATOM 44 C10 URI 1 −2.309 −8.147 −4.887 −0.33 +0.07 +0.1132.239 ATOM 45 O11 URI 1 −3.716 −8.187 −4.953 −0.10 −0.56 −0.537 2.239ATOM 46 H11 URI 1 −3.979 −8.769 −4.211 +0.09 +0.36 +0.424 2.239 TERENDMDL MODEL 37 USER Run = 37 USER Cluster Rank = 5 USER Number ofconformations in this cluster = 2 USER USER RMSD from referencestructure = 2.432 A USER USER Estimated Free Energy of Binding = −7.34kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+4.16e−06 [Temperature = 298.15 K] USER USER Final Docked Energy =−10.58 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −12.01 kcal/mol USER (2) Final Internal Energy of Ligand = +1.43kcal/mol USER (3) Torsional Free Energy = +4.67 kcal/mol USER USER USERDPF = doublecheck.dpf USER NEWDPF move doublecheck.pdbq USER NEWDPFabout 1.052000 −3.904000 −4.439000 USER NEWDPF tran0 1.260240 −4.383989−4.352814 USER NEWDPF quat0 −0.584135 0.573845 −0.574011 1.877497 USERNEWDPF ndihe 15 USER NEWDPF dihe0 91.27 39.47 −82.09 −1.78 30.95 144.26−89.01 30.19 −23.00 −47.61 −49.98 156.38 −41.68 −87.83 7.75 USER USER xy z vdW Elec q RMS ATOM 1 C2 URI 1 −1.500 −12.204 −5.782 −0.58 +0.24+0.296 2.432 ATOM 2 N3 URI 1 −1.433 −13.388 −5.092 −0.39 −0.19 −0.2922.432 ATOM 3 C4 URI 1 −1.271 −13.533 −3.713 −0.70 +0.24 +0.346 2.432ATOM 4 C5 URI 1 −1.155 −12.302 −2.996 −0.57 +0.00 +0.000 2.432 ATOM 5 C6URI 1 −1.223 −11.139 −3.661 −0.26 −0.03 −0.050 2.432 ATOM 6 N1 URI 1−1.375 −11.062 −5.041 −0.34 +0.03 +0.039 2.432 ATOM 7 O8 URI 1 −1.224−14.672 −3.250 −0.11 −0.35 −0.396 2.432 ATOM 8 O7 URI 1 −1.650 −12.174−7.004 −0.19 −0.24 −0.396 2.432 ATOM 9 H3 URI 1 −1.509 −14.232 −5.632−0.26 +0.13 +0.393 2.432 ATOM 10 C9 URI 1 −1.422 −9.760 −5.718 −0.47+0.11 +0.174 2.432 ATOM 11 O14 URI 1 −0.113 −9.212 −5.621 −0.01 −0.13−0.227 2.432 ATOM 12 C13 URI 1 −0.186 −7.769 −5.777 −0.41 +0.04 +0.1132.432 ATOM 13 C16 URI 1 0.727 −7.120 −4.736 −0.35 +0.04 +0.113 2.432ATOM 14 O17 URI 1 2.010 −6.975 −5.315 −0.01 −0.19 −0.368 2.432 ATOM 15P18 URI 1 3.321 −6.221 −4.866 −0.54 +0.97 +1.210 2.432 ATOM 16 O19 URI 13.428 −6.334 −3.384 −0.06 −0.71 −0.850 2.432 ATOM 17 O20 URI 1 4.463−6.718 −5.699 −0.15 −0.89 −0.850 2.432 ATOM 18 O21 URI 1 2.807 −4.764−5.262 +0.08 −0.41 −0.510 2.432 ATOM 19 P22 URI 1 2.261 −3.528 −4.407−0.34 +1.11 +1.210 2.432 ATOM 20 O25 URI 1 2.945 −2.240 −4.682 −0.02−0.90 −0.850 2.432 ATOM 21 O24 URI 1 0.798 −3.660 −4.626 −0.23 −1.01−0.850 2.432 ATOM 22 O23 URI 1 2.666 −3.873 −2.883 +0.09 −0.28 −0.3682.432 ATOM 23 C37 URI 1 1.475 −3.562 −2.195 −0.23 +0.14 +0.227 2.432ATOM 24 C45 URI 1 1.761 −2.660 −0.954 −0.21 +0.07 +0.211 2.432 ATOM 25N41 URI 1 2.535 −1.462 −1.382 −0.14 −0.12 −0.650 2.432 ATOM 26 H41 URI 13.486 −1.411 −1.018 −0.14 −0.17 +0.440 2.432 ATOM 27 C49 URI 1 2.071−0.558 −2.251 −0.45 +0.14 +0.396 2.432 ATOM 28 O38 URI 1 0.939 −0.585−2.736 +0.00 −0.31 −0.396 2.432 ATOM 29 C50 URI 1 3.047 0.552 −2.631−0.50 +0.00 +0.000 2.432 ATOM 30 C44 URI 1 2.481 −3.484 0.159 −0.22+0.04 +0.113 2.432 ATOM 31 O47 URI 1 2.574 −2.719 1.357 +0.16 −0.08−0.537 2.432 ATOM 32 H47 URI 1 1.690 −2.725 1.782 +0.11 +0.02 +0.4242.432 ATOM 33 C43 URI 1 1.749 −4.810 0.485 −0.18 +0.03 +0.113 2.432 ATOM34 O48 URI 1 2.544 −5.564 1.392 +0.11 −0.18 −0.537 2.432 ATOM 35 H48 URI1 2.343 −5.186 2.271 +0.11 +0.10 +0.424 2.432 ATOM 36 C46 URI 1 1.479−5.627 −0.809 −0.24 +0.04 +0.113 2.432 ATOM 37 C42 URI 1 0.620 −6.879−0.574 −0.28 +0.03 +0.113 2.432 ATOM 38 O39 URI 1 0.834 −7.813 −1.627+0.00 −0.13 −0.537 2.432 ATOM 39 H39 URI 1 1.489 −8.477 −1.312 +0.11+0.04 +0.424 2.432 ATOM 40 O40 URI 1 0.794 −4.786 −1.786 +0.17 −0.09−0.227 2.432 ATOM 41 C12 URI 1 −1.660 −7.412 −5.586 −0.38 +0.05 +0.1132.432 ATOM 42 O15 URI 1 −2.270 −7.184 −6.861 −0.30 −0.29 −0.537 2.432ATOM 43 H15 URI 1 −2.052 −6.260 −7.086 −0.16 −0.07 +0.424 2.432 ATOM 44C10 URI 1 −2.281 −8.707 −5.014 −0.35 +0.07 +0.113 2.432 ATOM 45 O11 URI1 −3.626 −8.814 −5.417 −0.11 −0.53 −0.537 2.432 ATOM 46 H11 URI 1 −3.593−8.758 −6.394 +0.07 +0.46 +0.424 2.432 TER ENDMDL MODEL 3 USER Run = 3USER Cluster Rank = 6 USER Number of conformations in this cluster = 2USER USER RMSD from reference structure = 3.258 A USER USER EstimatedFree Energy of Binding = −6.96 kcal/mol [= (1) + (3)] USER EstimatedInhibition Constant, Ki = +7.89e−06 [Temperature = 298.15 K] USER USERFinal Docked Energy = −10.52 kcal/mol [= (1) + (2)] USER USER (1) FinalIntermolecular Energy = −11.63 kcal/mol USER (2) Final Internal Energyof Ligand = +1.11 kcal/mol USER (3) Torsional Free Energy = +4.67kcal/mol USER USER USER DPF = doublecheck.dpf USER NEWDPF movedoublecheck.pdbq USER NEWDPF about 1.052000 −3.904000 −4.439000 USERNEWDPF tran0 −2.176665 −1.312923 −0.615493 USER NEWDPF quat0 0.496769−0.858574 0.126773 28.359330 USER NEWDPF ndihe 15 USER NEWDPF dihe0−180.00 35.74 −110.29 75.46 180.00 −133.61 −76.62 −2.60 −36.64 5.92116.52 −5.93 −8.61 −15.00 40.60 USER USER x y z vdW Elec q RMS ATOM 1 C2URI 1 −3.002 −8.524 −4.873 −0.35 +0.22 +0.296 3.258 ATOM 2 N3 URI 1−3.067 −9.848 −4.519 −0.20 −0.22 −0.292 3.258 ATOM 3 C4 URI 1 −3.473−10.353 −3.283 −0.27 +0.22 +0.346 3.258 ATOM 4 C5 URI 1 −3.833 −9.357−2.323 −0.17 +0.00 +0.000 3.258 ATOM 5 C6 URI 1 −3.777 −8.060 −2.662−0.21 −0.02 −0.050 3.258 ATOM 6 N1 URI 1 −3.352 −7.619 −3.911 −0.18+0.02 +0.039 3.258 ATOM 7 O8 URI 1 −3.468 −11.573 −3.124 +0.09 −0.27−0.396 3.258 ATOM 8 O7 URI 1 −2.634 −8.171 −5.995 −0.26 −0.32 −0.3963.258 ATOM 9 H3 URI 1 −2.795 −10.518 −5.217 +0.09 +0.37 +0.393 3.258ATOM 10 C9 URI 1 −3.291 −6.186 −4.218 −0.29 +0.07 +0.174 3.258 ATOM 11O14 URI 1 −1.921 −5.815 −4.125 +0.05 −0.05 −0.227 3.258 ATOM 12 C13 URI1 −1.826 −4.384 −3.893 −0.32 +0.03 +0.113 3.258 ATOM 13 C16 URI 1 −0.761−4.133 −2.825 −0.26 +0.06 +0.113 3.258 ATOM 14 O17 URI 1 −0.397 −2.767−2.888 −0.26 −0.57 −0.368 3.258 ATOM 15 P18 URI 1 0.890 −1.967 −2.449−0.29 +1.08 +1.210 3.258 ATOM 16 O19 URI 1 0.453 −0.854 −1.559 +0.08−0.29 −0.850 3.258 ATOM 17 O20 URI 1 1.897 −2.942 −1.922 +0.12 −0.46−0.850 3.258 ATOM 18 O21 URI 1 1.224 −1.399 −3.901 −0.36 −0.90 −0.5103.258 ATOM 19 P22 URI 1 2.110 −1.949 −5.113 −0.58 +1.60 +1.210 3.258ATOM 20 O25 URI 1 2.162 −1.051 −6.294 −0.37 −1.45 −0.850 3.258 ATOM 21O24 URI 1 3.359 −2.323 −4.401 −0.02 −0.86 −0.850 3.258 ATOM 22 O23 URI 11.316 −3.252 −5.642 −0.13 −0.36 −0.368 3.258 ATOM 23 C37 URI 1 2.375−4.064 −6.098 −0.42 +0.18 +0.227 3.258 ATOM 24 C45 URI 1 1.850 −5.206−7.022 −0.45 +0.09 +0.211 3.258 ATOM 25 N41 URI 1 1.032 −4.619 −8.118−0.22 −0.06 −0.650 3.258 ATOM 26 H41 URI 1 0.023 −4.690 −7.988 +0.09−0.49 +0.440 3.258 ATOM 27 C49 URI 1 1.556 −3.962 −9.158 −0.75 +0.20+0.396 3.258 ATOM 28 O38 URI 1 2.766 −3.830 −9.351 −0.11 −0.32 −0.3963.258 ATOM 29 C50 URI 1 0.550 −3.357 −10.132 −0.67 +0.00 +0.000 3.258ATOM 30 C44 URI 1 1.071 −6.266 −6.182 −0.38 +0.03 +0.113 3.258 ATOM 31O47 URI 1 0.755 −7.399 −6.986 −0.03 −0.19 −0.537 3.258 ATOM 32 H47 URI 10.488 −8.125 −6.384 +0.08 +0.18 +0.424 3.258 ATOM 33 C43 URI 1 1.873−6.755 −4.949 −0.42 +0.06 +0.113 3.258 ATOM 34 O48 URI 1 1.039 −7.597−4.162 +0.05 −0.24 −0.537 3.258 ATOM 35 H48 URI 1 1.042 −8.455 −4.630+0.16 +0.25 +0.424 3.258 ATOM 36 C46 URI 1 2.381 −5.552 −4.107 −0.34+0.07 +0.113 3.258 ATOM 37 C42 URI 1 3.314 −5.962 −2.956 −0.52 +0.09+0.113 3.258 ATOM 38 O39 URI 1 2.549 −6.524 −1.895 −0.03 −0.27 −0.5373.258 ATOM 39 H39 URI 1 2.206 −7.395 −2.200 +0.05 +0.15 +0.424 3.258ATOM 40 O40 URI 1 3.107 −4.622 −4.967 +0.07 −0.20 −0.227 3.258 ATOM 41C12 URI 1 −3.225 −3.948 −3.457 −0.45 +0.00 +0.113 3.258 ATOM 42 O15 URI1 −3.900 −3.326 −4.555 +0.03 −0.08 −0.537 3.258 ATOM 43 H15 URI 1 −3.234−3.269 −5.265 +0.03 −0.20 +0.424 3.258 ATOM 44 C10 URI 1 −3.954 −5.282−3.176 −0.45 +0.01 +0.113 3.258 ATOM 45 O11 URI 1 −5.330 −5.144 −3.444−0.16 +0.00 −0.537 3.258 ATOM 46 H11 URI 1 −5.757 −5.831 −2.892 +0.07+0.03 +0.424 3.258 TER ENDMDL MODEL 20 USER Run = 20 USER Cluster Rank =6 USER Number of conformations in this cluster = 2 USER USER RMSD fromreference structure = 3.718 A USER USER Estimated Free Energy of Binding= −6.08 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+3.49e−05 [Temperature = 298.15 K] USER USER Final Docked Energy = −9.20kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy =−10.75 kcal/mol USER (2) Final Internal Energy of Ligand = +1.55kcal/mol USER (3) Torsional Free Energy = +4.67 kcal/mol USER USER USERDPF = doublecheck.dpf USER NEWDPF move doublecheck.pdbq USER NEWDPFabout 1.052000 −3.904000 −4.439000 USER NEWDPF tran0 1.375337 −2.251698−1.808440 USER NEWDPF quat0 −0.055625 0.125720 −0.990505 24.182573 USERNEWDPF ndihe 15 USER NEWDPF dihe0 106.16 127.61 110.94 44.57 −158.74157.62 −75.54 −23.00 −0.70 154.13 −15.99 −89.63 41.08 16.72 0.43 USERUSER x y z vdW Elec q RMS ATOM 1 C2 URI 1 −4.251 −8.385 −3.050 −0.27+0.18 +0.296 3.718 ATOM 2 N3 URI 1 −4.629 −9.500 −2.346 −0.12 −0.16−0.292 3.718 ATOM 3 C4 URI 1 −4.492 −9.694 −0.970 −0.11 +0.12 +0.3463.718 ATOM 4 C5 URI 1 −3.884 −8.604 −0.274 −0.08 +0.00 +0.000 3.718 ATOM5 C6 URI 1 −3.515 −7.507 −0.953 −0.11 −0.01 −0.050 3.718 ATOM 6 N1 URI 1−3.669 −7.379 −2.329 −0.10 +0.01 +0.039 3.718 ATOM 7 O8 URI 1 −4.877−10.761 −0.493 +0.20 −0.13 −0.396 3.718 ATOM 8 O7 URI 1 −4.416 −8.301−4.268 −0.12 −0.39 −0.396 3.718 ATOM 9 H3 URI 1 −5.043 −10.249 −2.872+0.10 +0.31 +0.393 3.718 ATOM 10 C9 URI 1 −3.228 −6.164 −3.023 −0.28+0.04 +0.174 3.718 ATOM 11 O14 URI 1 −1.822 −6.077 −2.822 +0.15 −0.05−0.227 3.718 ATOM 12 C13 URI 1 −1.397 −4.698 −3.000 −0.27 +0.04 +0.1133.718 ATOM 13 C16 URI 1 −0.401 −4.349 −1.893 −0.17 +0.04 +0.113 3.718ATOM 14 O17 URI 1 −0.260 −2.942 −1.865 +0.09 −0.20 −0.368 3.718 ATOM 15P18 URI 1 0.892 −1.959 −2.311 −0.29 +0.97 +1.210 3.718 ATOM 16 O19 URI 10.259 −0.675 −2.725 −0.05 −0.83 −0.850 3.718 ATOM 17 O20 URI 1 1.929−1.923 −1.231 +0.11 −0.25 −0.850 3.718 ATOM 18 O21 URI 1 1.317 −2.793−3.602 −0.16 −0.67 −0.510 3.718 ATOM 19 P22 URI 1 1.702 −2.375 −5.096−0.44 +1.73 +1.210 3.718 ATOM 20 O25 URI 1 1.027 −1.145 −5.583 −0.79−1.96 −0.850 3.718 ATOM 21 O24 URI 1 3.183 −2.441 −5.034 −0.02 −0.93−0.850 3.718 ATOM 22 O23 URI 1 1.093 −3.550 −6.021 −0.04 −0.23 −0.3683.718 ATOM 23 C37 URI 1 2.265 −4.158 −6.516 −0.44 +0.16 +0.227 3.718ATOM 24 C45 URI 1 1.926 −5.418 −7.371 −0.50 +0.10 +0.211 3.718 ATOM 25N41 URI 1 0.951 −5.048 −8.433 −0.31 −0.08 −0.650 3.718 ATOM 26 H41 URI 1−0.019 −5.293 −8.232 −0.20 −0.25 +0.440 3.718 ATOM 27 C49 URI 1 1.283−4.362 −9.532 −0.75 +0.17 +0.396 3.718 ATOM 28 O38 URI 1 2.434 −4.023−9.811 +0.01 −0.28 −0.396 3.718 ATOM 29 C50 URI 1 0.126 −4.002 −10.459−0.41 +0.00 +0.000 3.718 ATOM 30 C44 URI 1 1.418 −6.574 −6.454 −0.45+0.04 +0.113 3.718 ATOM 31 O47 URI 1 1.288 −7.779 −7.204 −0.06 −0.25−0.537 3.718 ATOM 32 H47 URI 1 2.137 −8.264 −7.133 +0.05 +0.22 +0.4243.718 ATOM 33 C43 URI 1 2.366 −6.846 −5.259 −0.49 +0.06 +0.113 3.718ATOM 34 O48 URI 1 1.758 −7.801 −4.397 +0.05 −0.27 −0.537 3.718 ATOM 35H48 URI 1 2.461 −8.045 −3.763 +0.09 +0.22 +0.424 3.718 ATOM 36 C46 URI 12.672 −5.533 −4.485 −0.37 +0.08 +0.113 3.718 ATOM 37 C42 URI 1 3.727−5.706 −3.381 −0.57 +0.11 +0.113 3.718 ATOM 38 O39 URI 1 3.405 −4.871−2.274 −0.01 −0.47 −0.537 3.718 ATOM 39 H39 URI 1 3.538 −3.936 −2.553+0.10 +0.40 +0.424 3.718 ATOM 40 O40 URI 1 3.152 −4.516 −5.415 +0.06−0.21 −0.227 3.718 ATOM 41 C12 URI 1 −2.677 −3.866 −2.938 −0.38 +0.01+0.113 3.718 ATOM 42 O15 URI 1 −3.078 −3.498 −4.262 +0.00 −0.02 −0.5373.718 ATOM 43 H15 URI 1 −2.246 −3.331 −4.743 −0.10 −0.09 +0.424 3.718ATOM 44 C10 URI 1 −3.736 −4.859 −2.405 −0.39 +0.00 +0.113 3.718 ATOM 45O11 URI 1 −5.005 −4.529 −2.919 −0.16 +0.07 −0.537 3.718 ATOM 46 H11 URI1 −5.602 −4.575 −2.143 +0.05 −0.10 +0.424 3.718 TER ENDMDL MODEL 48 USERRun = 48 USER Cluster Rank = 7 USER Number of conformations in thiscluster = 1 USER USER RMSD from reference structure = 2.803 A USER USEREstimated Free Energy of Binding = −7.10 kcal/mol [= (1) + (3)] USEREstimated Inhibition Constant, Ki = +6.25e−06 [Temperature = 298.15 K]USER USER Final Docked Energy = −10.39 kcal/mol [= (1) + (2)] USER USER(1) Final Intermolecular Energy = −11.77 kcal/mol USER (2) FinalInternal Energy of Ligand = +1.38 kcal/mol USER (3) Torsional FreeEnergy = +4.67 kcal/mol USER USER USER DPF = doublecheck.dpf USER NEWDPFmove doublecheck.pdbq USER NEWDPF about 1.052000 −3.904000 −4.439000USER NEWDPF tran0 1.734235 −3.854925 −5.487807 USER NEWDPF quat00.600624 0.720507 0.346585 −14.963886 USER NEWDPF ndihe 15 USER NEWDPFdihe0 61.40 40.92 115.43 −103.53 35.09 178.17 −73.73 7.54 −10.13 177.18114.02 −160.77 −4.13 −9.26 −5.27 USER USER x y z vdW Elec q RMS ATOM 1C2 URI 1 −1.319 −11.641 −6.418 −0.66 +0.24 +0.296 2.803 ATOM 2 N3 URI 1−1.489 −12.714 −5.579 −0.41 −0.21 −0.292 2.803 ATOM 3 C4 URI 1 −1.617−12.664 −4.190 −0.62 +0.25 +0.346 2.803 ATOM 4 C5 URI 1 −1.545 −11.350−3.634 −0.45 +0.00 +0.000 2.803 ATOM 5 C6 URI 1 −1.383 −10.294 −4.446−0.36 −0.03 −0.050 2.803 ATOM 6 N1 URI 1 −1.251 −10.411 −5.825 −0.33+0.03 +0.039 2.803 ATOM 7 O8 URI 1 −1.757 −13.725 −3.582 −0.12 −0.29−0.396 2.803 ATOM 8 O7 URI 1 −1.220 −11.782 −7.637 −0.24 −0.29 −0.3962.803 ATOM 9 H3 URI 1 −1.524 −13.622 −6.007 −0.25 +0.08 +0.393 2.803ATOM 10 C9 URI 1 −1.055 −9.222 −6.662 −0.53 +0.10 +0.174 2.803 ATOM 11O14 URI 1 0.100 −8.564 −6.157 −0.02 −0.11 −0.227 2.803 ATOM 12 C13 URI 10.066 −7.165 −6.552 −0.44 +0.03 +0.113 2.803 ATOM 13 C16 URI 1 0.485−6.311 −5.356 −0.31 +0.03 +0.113 2.803 ATOM 14 O17 URI 1 0.700 −4.991−5.820 +0.20 −0.03 −0.368 2.803 ATOM 15 P18 URI 1 1.621 −3.807 −5.329−0.33 +0.98 +1.210 2.803 ATOM 16 O19 URI 1 3.006 −4.078 −5.809 +0.05−0.81 −0.850 2.803 ATOM 17 O20 URI 1 0.977 −2.513 −5.720 −0.37 −1.34−0.850 2.803 ATOM 18 O21 URI 1 1.508 −4.154 −3.777 +0.10 −0.40 −0.5102.803 ATOM 19 P22 URI 1 0.525 −3.662 −2.615 −0.20 +0.90 +1.210 2.803ATOM 20 O25 URI 1 −0.384 −2.556 −3.007 −0.28 −1.65 −0.850 2.803 ATOM 21O24 URI 1 −0.029 −4.957 −2.149 +0.17 −0.31 −0.850 2.803 ATOM 22 O23 URI1 1.498 −3.000 −1.509 +0.14 −0.16 −0.368 2.803 ATOM 23 C37 URI 1 1.194−3.768 −0.367 −0.15 +0.06 +0.227 2.803 ATOM 24 C45 URI 1 1.469 −2.9640.941 −0.12 +0.02 +0.211 2.803 ATOM 25 N41 URI 1 0.745 −1.664 0.884−0.06 +0.04 −0.650 2.803 ATOM 26 H41 URI 1 1.313 −0.867 0.598 +0.11−0.03 +0.440 2.803 ATOM 27 C49 URI 1 −0.569 −1.543 1.098 −0.23 −0.11+0.396 2.803 ATOM 28 O38 URI 1 −1.303 −2.476 1.425 +0.11 +0.13 −0.3962.803 ATOM 29 C50 URI 1 −1.142 −0.141 0.908 −0.41 +0.00 +0.000 2.803ATOM 30 C44 URI 1 3.005 −2.796 1.159 −0.21 +0.02 +0.113 2.803 ATOM 31O47 URI 1 3.263 −2.230 2.441 +0.17 −0.06 −0.537 2.803 ATOM 32 H47 URI 12.716 −2.715 3.095 +0.11 +0.04 +0.424 2.803 ATOM 33 C43 URI 1 3.771−4.139 1.059 −0.34 +0.06 +0.113 2.803 ATOM 34 O48 URI 1 5.168 −3.8791.118 −0.14 −0.49 −0.537 2.803 ATOM 35 H48 URI 1 5.367 −3.813 2.073+0.06 +0.30 +0.424 2.803 ATOM 36 C46 URI 1 3.412 −4.884 −0.258 −0.39+0.07 +0.113 2.803 ATOM 37 C42 URI 1 4.018 −6.293 −0.348 −0.51 +0.10+0.113 2.803 ATOM 38 O39 URI 1 4.797 −6.406 −1.533 −0.58 −0.87 −0.5372.803 ATOM 39 H39 URI 1 4.190 −6.316 −2.303 +0.05 +0.51 +0.424 2.803ATOM 40 O40 URI 1 1.963 −5.007 −0.372 +0.13 −0.09 −0.227 2.803 ATOM 41C12 URI 1 −1.372 −6.904 −7.000 −0.02 +0.01 +0.113 2.803 ATOM 42 O15 URI1 −1.439 −6.900 −8.429 −0.07 −0.11 −0.537 2.803 ATOM 43 H15 URI 1 −2.387−6.806 −8.640 +0.01 +0.18 +0.424 2.803 ATOM 44 C10 URI 1 −2.141 −8.154−6.515 −0.48 +0.07 +0.113 2.803 ATOM 45 O11 URI 1 −3.219 −8.421 −7.381−0.26 −0.46 −0.537 2.803 ATOM 46 H11 URI 1 −2.801 −8.563 −8.255 +0.06+0.25 +0.424 2.803 TER ENDMDL MODEL 12 USER Run = 12 USER Cluster Rank =8 USER Number of conformations in this cluster = 1 USER USER RMSD fromreference structure = 2.438 A USER USER Estimated Free Energy of Binding= −9.86 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+5.96e−08 [Temperature = 298.15 K] USER USER Final Docked Energy =−10.39 kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy= −14.53 kcal/mol USER (2) Final Internal Energy of Ligand = +4.13kcal/mol USER (3) Torsional Free Energy = +4.67 kcal/mol USER USER USERDPF = doublecheck.dpf USER NEWDPF move doublecheck.pdbq USER NEWDPFabout 1.052000 −3.904000 −4.439000 USER NEWDPF tran0 2.027481 −4.418641−5.669839 USER NEWDPF quat0 0.715626 −0.186973 0.672994 −11.767848 USERNEWDPF ndihe 15 USER NEWDPF dihe0 78.04 51.41 −179.93 −35.75 120.30−174.84 120.63 34.34 162.64 142.58 1.56 179.38 −20.06 −76.82 9.58 USERUSER x y z vdW Elec q RMS ATOM 1 C2 URI 1 −1.663 −11.972 −6.043 −0.55+0.24 +0.296 2.438 ATOM 2 N3 URI 1 −1.716 −13.059 −5.207 −0.32 −0.20−0.292 2.438 ATOM 3 C4 URI 1 −1.535 −13.045 −3.822 −0.64 +0.24 +0.3462.438 ATOM 4 C5 URI 1 −1.256 −11.756 −3.272 −0.47 +0.00 +0.000 2.438ATOM 5 C6 URI 1 −1.206 −10.687 −4.081 −0.22 −0.03 −0.050 2.438 ATOM 6 N1URI 1 −1.386 −10.768 −5.458 −0.34 +0.03 +0.039 2.438 ATOM 7 O8 URI 1−1.608 −14.114 −3.217 −0.11 −0.30 −0.396 2.438 ATOM 8 O7 URI 1 −1.842−12.080 −7.257 −0.21 −0.22 −0.396 2.438 ATOM 9 H3 URI 1 −1.904 −13.949−5.632 −0.28 +0.10 +0.393 2.438 ATOM 10 C9 URI 1 −1.299 −9.567 −6.297−0.51 +0.11 +0.174 2.438 ATOM 11 O14 URI 1 0.074 −9.195 −6.322 −0.07−0.13 −0.227 2.438 ATOM 12 C13 URI 1 0.182 −7.786 −6.662 −0.51 +0.04+0.113 2.438 ATOM 13 C16 URI 1 1.228 −7.145 −5.751 −0.45 +0.05 +0.1132.438 ATOM 14 O17 URI 1 2.428 −7.018 −6.490 −0.02 −0.21 −0.368 2.438ATOM 15 P18 URI 1 3.915 −6.671 −6.091 −0.54 +1.10 +1.210 2.438 ATOM 16O19 URI 1 4.373 −7.694 −5.108 −0.25 −0.77 −0.850 2.438 ATOM 17 O20 URI 14.712 −6.488 −7.345 +0.36 −1.04 −0.850 2.438 ATOM 18 O21 URI 1 3.562−5.313 −5.334 +0.02 −0.49 −0.510 2.438 ATOM 19 P22 URI 1 4.289 −4.486−4.176 −0.54 +1.46 +1.210 2.438 ATOM 20 O25 URI 1 4.841 −5.319 −3.078−0.18 −1.39 −0.850 2.438 ATOM 21 O24 URI 1 5.185 −3.612 −4.974 −0.19−1.55 −0.850 2.438 ATOM 22 O23 URI 1 3.107 −3.640 −3.472 +0.06 −0.32−0.368 2.438 ATOM 23 C37 URI 1 2.150 −4.644 −3.221 −0.29 +0.15 +0.2272.438 ATOM 24 C45 URI 1 0.757 −4.252 −3.806 −0.25 +0.17 +0.211 2.438ATOM 25 N41 URI 1 0.904 −3.913 −5.248 −0.18 −0.49 −0.650 2.438 ATOM 26H41 URI 1 0.699 −4.676 −5.892 −0.12 +0.03 +0.440 2.438 ATOM 27 C49 URI 11.191 −2.684 −5.691 −0.36 +0.54 +0.396 2.438 ATOM 28 O38 URI 1 1.426−1.724 −4.955 −0.49 −0.74 +0.396 2.438 ATOM 29 C50 URI 1 1.212 −2.518−7.207 −0.56 +0.00 +0.000 2.438 ATOM 30 C44 URI 1 0.126 −3.095 −2.970−0.12 +0.15 +0.113 2.438 ATOM 31 O47 URI 1 −1.218 −2.864 −3.382 −0.26−1.00 −0.537 2.438 ATOM 32 H47 URI 1 −1.731 −3.677 −3.188 +0.07 +0.23+0.424 2.438 ATOM 33 C43 URI 1 0.123 −3.393 −1.449 −0.17 +0.04 +0.1132.438 ATOM 34 O48 URI 1 −0.326 −2.236 −0.754 +0.14 −0.07 −0.537 2.438ATOM 35 H48 URI 1 −1.287 −2.375 −0.637 +0.08 −0.04 +0.424 2.438 ATOM 36C46 URI 1 1.540 −3.804 −0.962 −0.19 +0.04 +0.113 2.438 ATOM 37 C42 URI 11.574 −4.262 0.505 −0.15 +0.03 +0.113 2.438 ATOM 38 O39 URI 1 2.391−3.379 1.265 +0.16 −0.11 −0.537 2.438 ATOM 39 H39 URI 1 2.734 −2.6850.656 +0.10 +0.09 +0.424 2.438 ATOM 40 O40 URI 1 2.045 −4.896 −1.788+0.12 −0.12 −0.227 2.438 ATOM 41 C12 URI 1 −1.219 −7.210 −6.463 −0.40+0.02 +0.113 2.438 ATOM 42 O15 URI 1 −1.864 −7.061 −7.733 −0.15 −0.15−0.537 2.438 ATOM 43 H15 URI 1 −2.016 −6.102 −7.831 −0.21 −0.10 +0.4242.438 ATOM 44 C10 URI 1 −1.972 −8.326 −5.704 −0.39 +0.07 +0.113 2.438ATOM 45 O11 URI 1 −3.340 −8.297 −6.038 −0.23 −0.64 −0.537 2.438 ATOM 46H11 URI 1 −3.611 −9.239 −6.037 +0.08 +0.41 +0.424 2.438 TER ENDMDL MODEL39 USER Run = 39 USER Cluster Rank = 9 USER Number of conformations inthis cluster = 1 USER USER RMSD from reference structure = 5.527 A USERUSER Estimated Free Energy of Binding = −6.98 kcal/mol [= (1) + (3)]USER Estimated Inhibition Constant, Ki = +7.71e−06 [Temperature = 298.15K] USER USER Final Docked Energy = −9.79 kcal/mol [= (1) + (2)] USERUSER (1) Final Intermolecular Energy = −11.64 kcal/mol USER (2) FinalInternal Energy of Ligand = +1.86 kcal/mol USER (3) Torsional FreeEnergy = +4.67 kcal/mol USER USER USER DPF = doublecheck.dpf USER NEWDPFmove doublecheck.pdbq USER NEWDPF about 1.052000 −3.904000 −4.439000USER NEWDPF tran0 −2.581537 −7.991511 −5.345211 USER NEWDPF quat0−0.672399 0.359027 −0.647286 107.092580 USER NEWDPF ndihe 15 USER NEWDPFdihe0 179.88 −176.50 135.25 132.56 128.87 10.03 −32.61 −5.92 −41.19−23.36 118.22 −42.55 −86.27 −89.07 32.56 USER USER x y z vdW Elec q RMSATOM 1 C2 URI 1 −7.212 −5.146 1.079 −0.65 −0.14 +0.296 5.527 ATOM 2 N3URI 1 −6.951 −4.836 2.390 −0.41 +0.13 −0.292 5.527 ATOM 3 C4 URI 1−5.712 −4.473 2.921 −0.57 −0.12 +0.346 5.527 ATOM 4 C5 URI 1 −4.643−4.448 1.973 −0.35 +0.00 +0.000 5.527 ATOM 5 C6 URI 1 −4.890 −4.7450.689 −0.37 +0.02 −0.050 5.527 ATOM 6 N1 URI 1 −6.148 −5.111 0.222 −0.30−0.01 +0.039 5.527 ATOM 7 O8 URI 1 −5.645 −4.232 4.126 −0.19 −0.01−0.396 5.527 ATOM 8 O7 URI 1 −8.343 −5.452 0.699 −0.19 +0.26 −0.3965.527 ATOM 9 H3 URI 1 −7.725 −4.875 3.028 +0.08 −0.24 +0.393 5.527 ATOM10 C9 URI 1 −6.354 −5.446 −1.191 −0.54 −0.04 +0.174 5.527 ATOM 11 O14URI 1 −6.227 −6.860 −1.290 +0.07 −0.02 −0.227 5.527 ATOM 12 C13 URI 1−5.895 −7.217 −2.659 −0.42 +0.05 +0.113 5.527 ATOM 13 C16 URI 1 −4.806−8.289 −2.632 −0.27 +0.06 +0.113 5.527 ATOM 14 O17 URI 1 −5.442 −9.552−2.578 +0.11 −0.28 −0.368 5.527 ATOM 15 P18 URI 1 −5.343 −10.854 −3.464−0.14 +1.22 +1.210 5.527 ATOM 16 O19 URI 1 −6.540 −11.694 −3.176 −0.20−1.05 −0.850 5.527 ATOM 17 O20 URI 1 −5.091 −10.444 −4.883 −0.07 −1.05−0.850 5.527 ATOM 18 O21 URI 1 −4.068 −11.454 −2.718 +0.12 −0.31 −0.5105.527 ATOM 19 P22 URI 1 −2.493 −11.277 −2.930 −0.34 +0.70 +1.210 5.527ATOM 20 O25 URI 1 −1.683 −11.456 −1.699 +0.01 −0.43 −0.850 5.527 ATOM 21O24 URI 1 −2.268 −12.153 −4.108 −0.07 −0.69 −0.850 5.527 ATOM 22 O23 URI1 −2.303 −9.718 −3.305 +0.11 −0.19 −0.368 5.527 ATOM 23 C37 URI 1 −1.119−9.752 −4.071 −0.08 +0.13 +0.227 5.527 ATOM 24 C45 URI 1 −0.548 −8.317−4.286 −0.25 +0.09 +0.211 5.527 ATOM 25 N41 URI 1 −0.386 −7.646 −2.967−0.18 −0.22 −0.650 5.527 ATOM 26 H41 URI 1 −1.239 −7.579 −2.411 +0.11+0.13 +0.440 5.527 ATOM 27 C49 URI 1 0.793 −7.237 −2.487 −0.31 +0.13+0.396 5.527 ATOM 28 O38 URI 1 1.854 −7.314 −3.108 +0.06 −0.17 −0.3965.527 ATOM 29 C50 URI 1 0.765 −6.651 −1.078 −0.28 +0.00 +0.000 5.527ATOM 30 C44 URI 1 −1.455 −7.515 −5.270 −0.35 +0.04 +0.113 5.527 ATOM 31O47 URI 1 −0.838 −6.277 −5.614 +0.15 +0.03 −0.537 5.527 ATOM 32 H47 URI1 −1.306 −5.921 −6.398 −0.15 −0.35 +0.424 5.527 ATOM 33 C43 URI 1 −1.746−8.292 −6.579 −0.48 +0.06 +0.113 5.527 ATOM 34 O48 URI 1 −2.694 −7.561−7.347 −0.34 −0.41 −0.537 5.527 ATOM 35 H48 URI 1 −3.348 −8.229 −7.634+0.06 +0.37 +0.424 5.527 ATOM 36 C46 URI 1 −2.282 −9.718 −6.268 −0.50+0.08 +0.113 5.527 ATOM 37 C42 URI 1 −2.444 −10.596 −7.519 −0.65 +0.07+0.113 5.527 ATOM 38 O39 URI 1 −1.164 −10.898 −8.064 −0.23 −0.39 −0.5375.527 ATOM 39 H39 URI 1 −0.636 −10.067 −8.070 +0.06 +0.32 +0.424 5.527ATOM 40 O40 URI 1 −1.368 −10.397 −5.356 −0.02 −0.16 −0.227 5.527 ATOM 41C12 URI 1 −5.439 −5.917 −3.320 −0.52 +0.02 +0.113 5.527 ATOM 42 O15 URI1 −6.495 −5.391 −4.131 +0.48 +0.10 −0.537 5.527 ATOM 43 H15 URI 1 −7.278−5.371 −3.548 −0.21 −0.17 +0.424 5.527 ATOM 44 C10 URI 1 −5.256 −4.945−2.132 −0.57 −0.02 +0.113 5.527 ATOM 45 O11 URI 1 −5.523 −3.625 −2.545−0.09 +0.21 −0.537 5.527 ATOM 46 H11 URI 1 −5.813 −3.167 −1.729 −0.28−0.27 +0.424 5.527 TER ENDMDL MODEL 28 USER Run = 28 USER Cluster Rank =10 USER Number of conformations in this cluster = 1 USER USER RMSD fromreference structure = 4.357 A USER USER Estimated Free Energy of Binding= −6.17 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+3.00e−05 [Temperature = 298.15 K] USER USER Final Docked Energy = −9.65kcal/mol [= (1) + (2)] USER USER (1) Final intermolecular Energy =−10.84 kcal/mol USER (2) Final Internal Energy of Ligand = +1.19kcal/mol USER (3) Torsional Free Energy = +4.67 kcal/mol USER USER USERDPF = doublecheck.dpf USER NEWDPF move doublecheck.pdbq USER NEWDPFabout 1.052000 −3.904000 −4.439000 USER NEWDPF tran0 −3.037622 −8.510808−5.038720 USER NEWDPF quat0 0.695391 −0.504554 −0.511720 −156.491601USER NEWDPF ndihe 15 USER NEWDPF dihe0 −149.28 180.00 −16.61 29.62−70.80 118.86 −46.37 51.32 1.56 113.23 121.73 −170.31 −41.23 −90.40−2.06 USER USER x y z vdW Elec q RMS ATOM 1 C2 URI 1 4.594 −5.195 −3.786−0.60 +0.39 +0.296 4.357 ATOM 2 N3 URI 1 5.322 −4.201 −4.390 −0.40 −0.48−0.292 4.357 ATOM 3 C4 URI 1 4.808 −3.129 −5.122 −0.66 +0.57 +0.3464.357 ATOM 4 C5 URI 1 3.383 −3.117 −5.236 −0.51 +0.00 +0.000 4.357 ATOM5 C6 URI 1 2.663 −4.081 −4.644 −0.36 −0.04 −0.050 4.357 ATOM 6 N1 URI 13.237 −5.131 −3.936 −0.25 +0.03 +0.039 4.357 ATOM 7 O8 URI 1 5.602−2.324 −5.608 −0.10 −0.89 −0.396 4.357 ATOM 8 O7 URI 1 5.137 −6.102−3.154 −0.39 −0.69 −0.396 4.357 ATOM 9 H3 URI 1 6.321 −4.251 −4.297+0.01 +0.77 +0.393 4.357 ATOM 10 C9 URI 1 2.399 −6.171 −3.327 −0.39+0.10 +0.174 4.357 ATOM 11 O14 URI 1 1.670 −6.771 −4.391 +0.04 −0.11−0.227 4.357 ATOM 12 C13 URI 1 0.479 −7.408 −3.855 −0.30 +0.04 +0.1134.357 ATOM 13 C16 URI 1 −0.699 −7.092 −4.778 −0.30 +0.03 +0.113 4.357ATOM 14 O17 URI 1 −0.731 −8.078 −5.793 +0.05 −0.15 −0.368 4.357 ATOM 15P18 URI 1 −1.774 −8.439 −6.921 −0.50 +0.66 +1.210 4.357 ATOM 16 O19 URI1 −1.761 −7.336 −7.923 −0.12 −0.29 −0.850 4.357 ATOM 17 O20 URI 1 −1.495−9.832 −7.396 −0.05 −0.53 −0.850 4.357 ATOM 18 O21 URI 1 −3.062 −8.309−5.990 −0.27 −0.52 −0.510 4.357 ATOM 19 P22 URI 1 −3.795 −9.319 −4.990−0.42 +1.11 +1.210 4.357 ATOM 20 O25 URI 1 −4.521 −10.428 −5.660 −0.16−1.03 −0.850 4.357 ATOM 21 O24 URI 1 −2.698 −9.613 −4.034 +0.10 −0.53−0.850 4.357 ATOM 22 O23 URI 1 −4.962 −8.441 −4.303 −0.20 −0.48 −0.3684.357 ATOM 23 C37 URI 1 −4.489 −8.324 −2.980 −0.28 +0.14 +0.227 4.357ATOM 24 C45 URI 1 −5.365 −9.157 −1.994 −0.21 +0.11 +0.211 4.357 ATOM 25N41 URI 1 −5.452 −10.563 −2.477 −0.16 −0.49 −0.650 4.357 ATOM 26 H41 URI1 −6.019 −10.697 −3.314 +0.08 +0.60 +0.440 4.357 ATOM 27 C49 URI 1−4.773 −11.575 −1.925 −0.18 +0.21 +0.396 4.357 ATOM 28 O38 URI 1 −4.059−11.463 −0.928 +0.19 −0.15 −0.396 4.357 ATOM 29 C50 URI 1 −4.926 −12.926−2.617 −0.24 +0.00 +0.000 4.357 ATOM 30 C44 URI 1 −6.764 −8.488 −1.816−0.22 +0.05 +0.113 4.357 ATOM 31 O47 URI 1 −7.493 −9.137 −0.778 +0.10−0.16 −0.537 4.357 ATOM 32 H47 URI 1 −8.433 −8.873 −0.867 +0.09 +0.10+0.424 4.357 ATOM 33 C43 URI 1 −6.661 −6.981 −1.467 −0.41 +0.01 +0.1134.357 ATOM 34 O48 URI 1 −7.968 −6.418 −1.471 −0.08 +0.16 −0.537 4.357ATOM 35 H48 URI 1 −7.866 −5.560 −1.928 −0.23 −0.23 +0.424 4.357 ATOM 36C46 URI 1 −5.747 −6.239 −2.481 −0.51 +0.02 +0.113 4.357 ATOM 37 C42 URI1 −5.480 −4.773 −2.105 −0.62 −0.02 +0.113 4.357 ATOM 38 O39 URI 1 −4.577−4.194 −3.040 −0.14 +0.07 −0.537 4.357 ATOM 39 H39 URI 1 −4.630 −3.216−2.945 −0.23 −0.18 +0.424 4.357 ATOM 40 O40 URI 1 −4.462 −6.923 −2.575+0.09 −0.07 −0.227 4.357 ATOM 41 C12 URI 1 0.307 −6.835 −2.449 −0.27+0.04 +0.113 4.357 ATOM 42 O15 URI 1 0.769 −7.784 −1.482 −0.01 −0.13−0.537 4.357 ATOM 43 H15 URI 1 0.312 −8.617 −1.704 +0.06 +0.11 +0.4244.357 ATOM 44 C10 URI 1 1.289 −5.642 −2.416 −0.25 +0.05 +0.113 4.357ATOM 45 O11 URI 1 1.772 −5.452 −1.106 +0.12 −0.22 −0.537 4.357 ATOM 46H11 URI 1 0.972 −5.500 −0.542 +0.11 +0.12 +0.424 4.357 TER ENDMDL MODEL44 USER Run = 44 USER Cluster Rank = 11 USER Number of conformations inthis cluster = 1 USER USER RMSD from reference structure = 3.877 A USERUSER Estimated Free Energy of Binding = −6.56 kcal/mol [= (1) + (3)]USER Estimated Inhibition Constant, Ki = +1.55e−05 [Temperature = 298.15K] USER USER Final Docked Energy = −9.40 kcal/mol [= (1) + (2)] USERUSER (1) Final Intermolecular Energy = −11.23 kcal/mol USER (2) FinalInternal Energy of Ligand = +1.83 kcal/mol USER (3) Torsional FreeEnergy = +4.67 kcal/mol USER USER USER DPF = doublecheck.dpf USER NEWDPFmove doublecheck.pdbq USER NEWDPF about 1.052000 −3.904000 −4.439000USER NEWDPF tran0 1.067488 −10.479574 −1.686235 USER NEWDPF quat0−0.579835 −0.808480 0.100755 −60.250381 USER NEWDPF ndihe 15 USER NEWDPFdihe0 28.25 −120.32 21.68 7.87 163.91 −185.40 −47.71 47.91 13.93 −177.9155.17 −97.61 −132.85 −113.21 34.54 USER USER x y z vdW Elec q RMS ATOM 1C2 URI 1 −4.286 −16.450 −4.239 −0.35 +0.14 +0.296 3.877 ATOM 2 N3 URI 1−4.173 −17.789 −4.512 −0.15 −0.08 −0.292 3.877 ATOM 3 C4 URI 1 −3.207−18.658 −4.000 −0.28 +0.13 +0.346 3.877 ATOM 4 C5 URI 1 −2.261 −18.044−3.123 −0.41 +0.00 +0.000 3.877 ATOM 5 C6 URI 1 −2.366 −16.736 −2.846−0.43 −0.03 −0.050 3.877 ATOM 6 N1 URI 1 −3.347 −15.920 −3.398 −0.23+0.02 +0.039 3.877 ATOM 7 O8 URI 1 −3.241 −19.837 −4.353 +0.13 −0.13−0.396 3.877 ATOM 8 O7 URI 1 −5.177 −15.760 −4.735 −0.12 −0.19 −0.3963.877 ATOM 9 H3 URI 1 −4.850 −18.182 −5.141 +0.04 +0.03 +0.393 3.877ATOM 10 C9 URI 1 −3.400 −14.489 −3.075 −0.32 +0.12 +0.174 3.877 ATOM 11O14 URI 1 −2.717 −13.816 −4.126 +0.06 −0.21 −0.227 3.877 ATOM 12 C13 URI1 −2.269 −12.518 −3.652 −0.46 +0.08 +0.113 3.877 ATOM 13 C16 URI 1−0.841 −12.285 −4.147 −0.50 +0.08 +0.113 3.877 ATOM 14 O17 URI 1 −0.879−12.210 −5.559 −0.28 −0.32 −0.368 3.877 ATOM 15 P18 URI 1 −1.282 −11.071−6.573 −0.69 +0.95 +1.210 3.877 ATOM 16 O19 URI 1 −0.345 −11.138 −7.731−0.38 −0.90 −0.850 3.877 ATOM 17 O20 URI 1 −2.751 −11.175 −6.844 −0.22−0.79 −0.850 3.877 ATOM 18 O21 URI 1 −0.876 −9.860 −5.618 −0.01 −0.32−0.510 3.877 ATOM 19 P22 URI 1 −1.404 −8.358 −5.472 −0.37 +0.59 +1.2103.877 ATOM 20 O25 URI 1 −2.456 −7.978 −6.448 −0.26 −0.64 −0.850 3.877ATOM 21 O24 URI 1 −1.679 −8.298 −4.014 +0.11 −0.38 −0.850 3.877 ATOM 22O23 URI 1 −0.140 −7.438 −5.876 +0.05 −0.11 −0.368 3.877 ATOM 23 C37 URI1 0.384 −7.104 −4.611 −0.33 +0.08 +0.227 3.877 ATOM 24 C45 URI 1 0.232−5.577 −4.325 −0.26 +0.07 +0.211 3.877 ATOM 25 N41 URI 1 −1.191 −5.180−4.507 −0.17 −0.07 −0.650 3.877 ATOM 26 H41 URI 1 −1.510 −5.153 −5.475−0.15 −0.30 +0.440 3.877 ATOM 27 C49 URI 1 −2.030 −4.960 −3.490 −0.34+0.09 +0.396 3.877 ATOM 28 O38 URI 1 −1.701 −5.000 −2.304 +0.14 −0.08−0.396 3.877 ATOM 29 C50 URI 1 −3.472 −4.648 −3.880 −0.53 +0.00 +0.0003.877 ATOM 30 C44 URI 1 1.212 −4.759 −5.222 −0.30 +0.05 +0.113 3.877ATOM 31 O47 URI 1 1.211 −3.389 −4.832 −0.19 −0.65 −0.537 3.877 ATOM 32H47 URI 1 0.764 −3.329 −3.962 +0.09 +0.64 +0.424 3.877 ATOM 33 C43 URI 12.668 −5.285 −5.145 −0.38 +0.08 +0.113 3.877 ATOM 34 O48 URI 1 3.461−4.586 −6.099 +0.02 −0.57 −0.537 3.877 ATOM 35 H48 URI 1 3.238 −5.001−6.956 +0.09 +0.39 +0.424 3.877 ATOM 36 C46 URI 1 2.720 −6.815 −5.412−0.53 +0.07 +0.113 3.877 ATOM 37 C42 URI 1 4.114 −7.426 −5.199 −0.74+0.10 +0.113 3.877 ATOM 38 O39 URI 1 4.944 −7.129 −6.316 −0.15 −0.59−0.537 3.877 ATOM 39 H39 URI 1 5.673 −7.791 −6.334 +0.01 +0.43 +0.4243.877 ATOM 40 O40 URI 1 1.786 −7.499 −4.524 −0.01 −0.11 −0.227 3.877ATOM 41 C12 URI 1 −2.371 −12.583 −2.128 −0.38 +0.06 +0.113 3.877 ATOM 42O15 URI 1 −3.548 −11.894 −1.694 +0.16 −0.25 −0.537 3.877 ATOM 43 H15 URI1 −3.347 −10.947 −1.809 +0.11 +0.19 +0.424 3.877 ATOM 44 C10 URI 1−2.594 −14.085 −1.839 −0.25 +0.07 +0.113 3.877 ATOM 45 O11 URI 1 −3.367−14.240 −0.671 +0.13 −0.23 −0.537 3.877 ATOM 46 H11 URI 1 −3.342 −15.202−0.488 +0.10 +0.17 +0.424 3.877 TER ENDMDL MODEL 36 USER Run = 36 USERCluster Rank = 12 USER Number of conformations in this cluster = 1 USERUSER RMSD from reference structure = 3.256 A USER USER Estimated FreeEnergy of Binding = −6.70 kcal/mol [= (1) + (3)] USER EstimatedInhibition Constant, Ki = +1.22e−05 [Temperature = 298.15 K] USER USERFinal Docked Energy = −9.27 kcal/mol [= (1) + (2)] USER USER (1) FinalIntermolecular Energy = −11.37 kcal/mol USER (2) Final Internal Energyof Ligand = +2.10 kcal/mol USER (3) Torsional Free Energy = +4.67kcal/mol USER USER USER DPF = doublecheck.dpf USER NEWDPF movedoublecheck.pdbq USER NEWDPF about 1.052000 −3.904000 −4.439000 USERNEWDPF tran0 2.641363 −5.603286 −2.454735 USER NEWDPF quat0 −0.755154−0.647598 −0.101781 −88.633354 USER NEWDPF ndihe 15 USER NEWDPF dihe0−128.58 −166.55 −120.86 −6.96 −121.92 −15.02 −32.21 36.24 55.26 −128.98111.30 −170.04 −110.40 −74.38 17.54 USER USER x y z vdW Elec q RMS ATOM1 C2 URI 1 −2.981 −9.372 −7.455 −0.66 +0.20 +0.296 3.256 ATOM 2 N3 URI 1−2.903 −10.307 −8.456 −0.34 −0.15 −0.292 3.256 ATOM 3 C4 URI 1 −1.889−11.252 −8.626 −0.79 +0.19 +0.346 3.256 ATOM 4 C5 URI 1 −0.849 −11.190−7.648 −0.74 +0.00 +0.000 3.256 ATOM 5 C6 URI 1 −0.919 −10.282 −6.663−0.64 −0.04 −0.050 3.256 ATOM 6 N1 URI 1 −1.953 −9.358 −6.554 −0.28−0.02 +0.039 3.256 ATOM 7 O8 URI 1 −1.966 −12.019 −9.585 −0.37 −0.14−0.396 3.256 ATOM 8 O7 URI 1 −3.920 −8.578 −7.382 −0.23 −0.40 −0.3963.256 ATOM 9 H3 URI 1 −3.647 −10.312 −9.130 +0.03 +0.15 +0.393 3.256ATOM 10 C9 URI 1 −1.966 −8.373 −5.467 −0.37 −0.10 +0.174 3.256 ATOM 11O14 URI 1 −1.063 −7.342 −5.851 +0.04 −0.07 −0.227 3.256 ATOM 12 C13 URI1 −0.619 −6.628 −4.666 −0.28 +0.03 +0.113 3.256 ATOM 13 C16 URI 1 0.886−6.385 −4.779 −0.32 +0.04 +0.113 3.256 ATOM 14 O17 URI 1 1.081 −5.029−5.131 +0.08 −0.16 −0.368 3.256 ATOM 15 P18 URI 1 1.495 −3.745 −4.312−0.29 +1.14 +1.210 3.256 ATOM 16 O19 URI 1 2.924 −3.897 −3.919 +0.07−0.74 −0.850 3.256 ATOM 17 O20 URI 1 1.101 −2.533 −5.098 −0.34 −1.65−0.850 3.256 ATOM 18 O21 URI 1 0.554 −4.050 −3.060 +0.08 −0.38 −0.513.256 ATOM 19 P22 URI 1 −0.917 −3.572 −2.657 −0.27 +0.84 +1.210 3.256ATOM 20 O25 URI 1 −1.913 −3.654 −3.755 −0.26 −0.47 −0.850 3.256 ATOM 21O24 URI 1 −1.125 −4.335 −1.400 +0.16 −0.15 −0.850 3.256 ATOM 22 O23 URI1 −0.771 −1.989 −2.373 −0.24 −0.35 −0.368 3.256 ATOM 23 C37 URI 1 0.228−1.970 −1.378 −0.24 +0.09 +0.227 3.256 ATOM 24 C45 URI 1 −0.257 −1.202−0.110 −0.25 −0.01 +0.211 3.256 ATOM 25 N41 URI 1 −1.550 −1.777 0.353−0.22 +0.22 −0.650 3.256 ATOM 26 H41 URI 1 −2.296 −1.774 −0.344 −0.19−0.25 +0.440 3.256 ATOM 27 C49 URI 1 −1.718 −2.343 1.552 −0.33 −0.17+0.396 3.256 ATOM 28 O38 URI 1 −0.845 −2.391 2.420 +0.13 +0.13 −0.3963.256 ATOM 29 C50 URI 1 −3.093 −2.954 1.807 −0.17 −0.00 +0.000 3.256ATOM 30 C44 URI 1 −0.342 0.329 −0.404 −0.37 −0.02 −0.113 3.256 ATOM 31O47 URI 1 −0.601 1.049 0.798 +0.05 +0.28 −0.537 3.256 ATOM 32 H47 URI 1−1.197 1.795 0.575 +0.09 −0.25 +0.424 3.256 ATOM 33 C43 URI 1 0.9590.886 −1.033 −0.40 +0.00 +0.113 3.256 ATOM 34 O48 URI 1 0.746 2.243−1.406 −0.07 +0.09 −0.537 3.256 ATOM 35 H48 URI 1 0.961 2.274 −2.359−0.25 −0.09 +0.424 3.256 ATOM 36 C46 URI 1 1.383 0.044 −2.268 −0.36+0.04 +0.113 3.256 ATOM 37 C42 URI 1 2.747 0.449 −2.847 −0.44 +0.02+0.113 3.256 ATOM 38 O39 URI 1 3.671 0.671 −1.787 −0.02 +0.05 −0.5373.256 ATOM 39 H39 URI 1 3.744 −0.164 −1.270 −0.18 −0.19 +0.424 3.256ATOM 40 O40 URI 1 1.449 −1.367 −1.900 +0.08 −0.10 −0.227 3.256 ATOM 41C12 URI 1 −0.993 −7.525 −3.486 −0.25 −0.04 +0.113 3.256 ATOM 42 O15 URI1 −2.179 −7.026 −2.859 +0.16 −0.16 −0.537 3.256 ATOM 43 H15 URI 1 −1.867−6.382 −2.196 +0.11 +0.09 +0.424 3.256 ATOM 44 C10 URI 1 −1.365 −8.870−4.150 −0.30 +0.05 +0.113 3.256 ATOM 45 O11 URI 1 −2.341 −9.533 −3.380+0.12 −0.28 −0.537 3.256 ATOM 46 H11 URI 1 −1.832 −10.169 −2.836 +0.09+0.21 +0.424 3.256 TER ENDMDL MODEL 11 USER Run = 11 USER Cluster Rank =13 USER Number of conformations in this cluster = 1 USER USER RMSD fromreference structure = 6.215 A USER USER Estimated Free Energy of Binding= −5.39 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+1.12e−04 [Temperature = 298.15 K] USER USER Final Docked Energy = −9.21kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy =−10.06 kcal/mol USER (2) Final Internal Energy of Ligand = +0.85kcal/mol USER (3) Torsional Free Energy = +4.67 kcal/mol USER USER USERDPF = doublecheck.dpf USER NEWDPF move doublecheck.pdbq USER NEWDPFabout 1.052000 −3.904000 −4.439000 USER NEWDPF tran0 −1.854730 −9.249351−3.853351 USER NEWDPF quat0 0.449693 −0.319549 0.834065 −116.092132 USERNEWDPF ndihe 15 USER NEWDPF dihe0 −104.47 164.55 −51.62 114.60 148.94140.39 −21.81 11.02 18.06 −156.47 −103.77 −50.90 −129.20 −34.16 36.21USER USER x y z vdW Elec q RMS ATOM 1 C2 URI 1 −7.069  −4.516   0.753−0.74 −0.18 +0.296 6.215 ATOM 2 N3 URI 1 −7.176  −4.225   2.090 −0.55+0.17 −0.292 6.215 ATOM 3 C4 URI 1 −6.148  −4.281   3.032 −0.68 −0.11+0.346 6.215 ATOM 4 C5 URI 1 −4.885  −4.700   2.509 −0.40 +0.00 +0.0006.215 ATOM 5 C6 URI 1 −4.769  −4.982   1.203 −0.32 +0.02 −0.050 6.215ATOM 6 N1 URI 1 −5.838  −4.917   0.315 −0.29 −0.02 +0.039 6.215 ATOM 7O8 URI 1 −6.413  −3.994   4.199 −0.42 −0.08 −0.396 6.215 ATOM 8 O7 URI 1−8.035  −4.433 −0.007 −0.19 +0.29 −0.396 6.215 ATOM 9 H3 URI 1 −8.082 −3.945   2.421 −0.25 −0.28 +0.393 6.215 ATOM 10 C9 URI 1 −5.657  −5.258−1.101 −0.48 −0.04 +0.174 6.215 ATOM 11 O14 URI 1 −6.092  −6.604 −1.246+0.08 −0.01 −0.227 6.215 ATOM 12 C13 URI 1 −5.481  −7.179 −2.433 −0.370.04 +0.113 6.215 ATOM 13 C16 URI 1 −5.009  −8.595 −2.100 −0.22 +0.05+0.113 6.215 ATOM 14 O17 URI 1 −5.212  −9.401 −3.245 +0.09 −0.37 −0.3686.215 ATOM 15 P18 URI 1 −4.377  −9.641 −4.562 −0.39 +1.23 +1.210 6.215ATOM 16 P19 URI 1 −5.218 −10.444 −5.495 −0.07 −1.07 −0.850 6.215 ATOM 17O20 URI 1 −3.852 − 8.322 −5.039 −0.09 −0.93 −0.850 6.215 ATOM 18 O21 URI1 −3.279 −10.577 −3.883 +0.03 −0.39 −0.510 6.215 ATOM 19 P22 URI 1−3.372 −11.862 −2.937 −0.28 +0.77 +1.210 6.215 ATOM 20 O25 URI 1 −4.687−12.552 −2.964 +0.10 −0.55 −0.850 6.215 ATOM 21 O24 URI 1 −2.138 −12.589−3.328 −0.01 −0.57 −0.850 6.215 ATOM 22 O23 URI 1 −3.265 −11.275 −1.436+0.16 −0.15 −0.368 6.215 ATOM 23 C37 URI 1 −1.882 −11.391 −1.184 −0.34+0.10 +0.227 6.215 ATOM 24 C45 URI 1 −1.604 −11.609   0.336 −0.29 +0.08+0.211 6.215 ATOM 25 N41 URI 1 −2.400 −12.770   0.822 −0.18 −0.23 −0.6506.215 ATOM 26 H41 URI 1 −3.377 −12.774   0.531 +0.11 +0.14 +0.440 6.215ATOM 27 C49 URI 1 −1.873 −13.788   1.510 −0.38 +0.17 +0.396 6.215 ATOM28 O38 URI 1 −0.695 −13.842   1.868 −0.27 −0.24 −0.396 6.215 ATOM 29 C50URI 1 −2.833 −14.926   1.843 −0.28 +0.00 +0.000 6.215 ATOM 30 C44 URI 1−1.892 −10.298   1.132 −0.20 +0.03 +0.113 6.215 ATOM 31 O47 URI 1 −1.461−10.437   2.483 +0.12 −0.11 −0.537 6.215 ATOM 32 H47 URI 1 −2.248−10.326   3.057 +0.11 +0.07 +0.424 6.215 ATOM 33 C43 URI 1 −1.182 −9.064   0.520 −0.22 +0.02 +0.113 6.215 ATOM 34 O48 URI 1 −1.613 −7.897   1.210 +0.18 −0.07 −0.537 6.215 ATOM 35 H48 URI 1 −1.518 −7.174   0.558 +0.11 +0.05 +0.424 6.215 ATOM 36 C46 URI 1 −1.490 −8.943 −0.998 −0.24 +0.03 +0.113 6.215 ATOM 37 C42 URI 1 −0.693  −7.830−1.697 −0.26 +0.03 +0.113 6.215 ATOM 38 O39 URI 1 −1.312  −7.502 −2.936+0.14 −0.17 −0.537 6.215 ATOM 39 H39 URI 1 −1.443  −6.527 −2.960 +0.11+0.12 +0.424 6.215 ATOM 40 O40 URI 1 −1.180 −10.205 −1.663 +0.02 −0.10−0.227 6.215 ATOM 41 C12 URI 1 −4.336  −6.237 −2.799 −0.35 +0.02 +0.1136.215 ATOM 42 O15 URI 1 −4.731  −5.399 −3.891 +0.05 −0.07 −0.537 6.215ATOM 43 H15 URI 1 −5.686  −5.250 −3.765 +0.03 −0.01 +0.424 6.215 ATOM 44C10 URI 1 −4.198  −5.326 −1.558 −0.32 −0.01 +0.113 6.215 ATOM 45 O11 URI1 −3.741  −4.051 −1.946 +0.16 +0.17 −0.537 6.215 ATOM 46 H11 URI 1−3.785  −3.516 −1.126 −0.17 −0.29 +0.424 6.215 TER ENDMDL MODEL 27 USERRun = 27 USER Cluster Rank = 14 USER Number of conformations in thiscluster = 1 USER USER RMSD from reference structure = 2.640 A USER USEREstimated Free Energy of Binding = −5.76 kcal/mol [= (1) + (3)] USEREstimated Inhibition Constant, Ki = +5.96e−05 [Temperature = 298.15 K]USER USER Final Docked Energy = −9.20 kcal/mol [= (1) + (2)] USER USER(1) Final Intermolecular Energy = −10.43 kcal/mol USER (2) FinalInternal Energy of Ligand = +1.23 kcal/mol USER (3) Torsional FreeEnergy = +4.67 kcal/mol USER USER USER DPF = doublecheck.dpf USER NEWDPFmove doublecheck.pdbq USER NEWDPF about 1.052000 −3.904000 −4.439000USER NEWDPF tran0 0.509397 −3.452187 −2.565839 USER NEWDPF quat00.952279 0.192807 0.236624 14.672749 USER NEWDPF ndihe 15 USER NEWDPFdihe0 −47.35 −90.76 −28.98 −19.78 44.27 −166.76 −30.49 30.92 −17.35 4.18104.63 −86.18 −27.11 −120.42 29.50 USER USER x y z vdW Elec q RMS ATOM 1C2 URI 1 −1.735 −10.827 −5.940 −0.57 +0.23 +0.296 2.640 ATOM 2 N3 URI 1−1.557 −12.140 −5.586 −0.44 −0.24 −0.292 2.640 ATOM 3 C4 URI 1 −1.332−12.625 −4.296 −0.66 +0.24 +0.346 2.640 ATOM 4 C5 URI 1 −1.277 −11.616−3.285 −0.43 +0.00 +0.000 2.640 ATOM 5 C6 URI 1 −1.454 −10.330 −3.621−0.25 −0.03 −0.050 2.640 ATOM 6 N1 URI 1 −1.665  −9.910 −4.929 −0.24+0.02 +0.039 2.640 ATOM 7 O8 URI 1 −1.186 −13.838 −4.149 −0.26 −0.29−0.396 2.640 ATOM 8 O7 URI 1 −1.934 −10.492 −7.109 −0.10 −0.27 −0.3962.640 ATOM 9 H3 URI 1 −1.593  −1.818 −6.327 −0.17 +0.19 +0.393 2.640ATOM 10 C9 URI 1 −1.831  −8.485 −5.241 −0.35 +0.10 +0.174 2.640 ATOM 11O14 URI 1 −0.531  −7.985 −5.531 +0.06 −0.09 −0.227 2.640 ATOM 12 C13 URI1 −0.517  −6.545 −5.334 −0.26 +0.01 +0.113 2.640 ATOM 13 C16 URI 1  0.772  −6.167 −4.602 −0.30 +0.04 +0.113 2.640 ATOM 14 O17 URI 1  1.862  −6.622 −5.381 +0.04 −0.18 −0.368 2.640 ATOM 15 P18 URI 1  3.423  −6.640 −5.154 −0.60 +0.95 +1.210 2.640 ATOM 16 O19 URI 1  3.987  −7.765 −5.953 −0.16 −0.62 −0.850 2.640 ATOM 17 O20 URI 1  3.953  −5.261 −5.400 −0.02 −0.94 −0.850 2.640 ATOM 18 O21 URI 1  3.353  −7.051 −3.615 +0.10 −0.39 −0.510 2.640 ATOM 19 P22 URI 1  3.514  −6.227 −2.255 −0.51 +1.03 +1.210 2.640 ATOM 20 O25 URI 1  3.357  −7.038 −1.022 +0.05 −0.51 −0.850 2.640 ATOM 21 O24 URI 1  4.781  −5.499 −2.515 −0.33 −1.52 −0.850 2.640 ATOM 22 O23 URI 1  2.248  −5.224 −2.231 +0.09 −0.21 −0.368 2.640 ATOM 23 C37 URI 1  2.872  −3.985 −1.977 −0.04 +0.16 +0.227 2.640 ATOM 24 C45 URI 1  2.168  −3.231 −0.807 −0.21 +0.08 +0.211 2.640 ATOM 25 N41 URI 1  2.100  −4.121   0.385 +0.11 −0.20 −0.650 2.640 ATOM 26 H41 URI 1  1.652  −5.023   0.223 −0.11 +0.13 +0.440 2.640 ATOM 27 C49 URI 1  2.660  −3.822   1.562 −0.18 +0.10 +0.396 2.640 ATOM 28 O38 URI 1  3.231  −2.757   1.802 +0.14 −0.08 −0.396 2.640 ATOM 29 C50 URI 1  2.558  −4.902   2.635 −0.15 +0.00 +0.000 2.640 ATOM 30 C44 URI 1  0.768  −2.714 −1.260 −0.19 +0.04 +0.113 2.640 ATOM 31 O47 URI 1  0.206  −1.868 −0.261 +0.16 −0.04 −0.537 2.640 ATOM 32 H47 URI 1  0.087  −2.406   0.550 +0.11 −0.01 +0.424 2.640 ATOM 33 C43 URI 1  0.829  −1.920 −2.590 −0.31 +0.11 +0.113 2.640 ATOM 34 O48 URI 1 −0.497 −1.617 −3.007 −0.32 −1.13 −0.537 2.640 ATOM 35 H48 URI 1 −0.979  −2.465−2.932 +0.08 +0.69 +0.424 2.640 ATOM 36 C46 URI 1   1.572  −2.733 −3.687−0.33 +0.14 +0.113 2.640 ATOM 37 C42 URI 1   1.803  −1.941 −4.984 −0.55+0.17 +0.113 2.640 ATOM 38 O39 URI 1   0.961  −2.450 −6.013 −0.39 −0.72−0.537 2.640 ATOM 39 H39 URI 1   0.763  −1.711 −6.633 +0.03 +0.58 +0.4242.640 ATOM 40 O40 URI 1   2.871  −3.163 −3.183 +0.07 −0.18 −0.227 2.640ATOM 41 C12 URI 1 −1.777  −6.232 −4.527 −0.32 +0.03 +0.113 2.640 ATOM 42O15 URI 1 −2.786  −5.706 −5.394 +0.00 −0.13 −0.537 2.640 ATOM 43 H15 URI1 −2.766  −4.741 −5.254 +0.02 −0.08 +0.424 2.640 ATOM 44 C10 URI 1−2.266  −7.621 −4.055 −0.26 +0.05 +0.113 2.640 ATOM 45 O11 URI 1 −3.669 −7.620 −3.932 +0.04 −0.34 −0.537 2.640 ATOM 46 H11 URI 1 −3.995  −7.551−4.853 +0.08 +0.51 +0.424 2.640 TER ENDMDL MODEL 9 USER Run = 9 USERCluster Rank = 15 USER Number of conformations in this cluster = 1 USERUSER RMSD from reference structure = 3.504 A USER USER Estimated FreeEnergy of Binding = −5.27 kcal/mol [= (1) + (3)] USER EstimatedInhibition Constant, Ki = +1.37e−04 [Temperature = 298.15 K] USER USERFinal Docked Energy = −9.07 kcal/mol [= (1) + (2)] USER USER (1) FinalIntermolecular Energy = −9.94 kcal/mol USER (2) Final Internal Energy ofLigand = +0.87 kcal/mol USER (3) Torsional Free Energy = +4.67 kcal/molUSER USER USER DPF = doublecheck.dpf USER NEWDPF move doublecheck.pdbqUSER NEWDPF about 1.052000 −3.904000 −4.439000 USER NEWDPF tran01.744622 −4.517434 −3.381963 USER NEWDPF quat0 0.653836 0.651103−0.385440 13.824376 USER NEWDPF ndihe 15 USER NEWDPF dihe0 −114.67 10.05−26.09 7.71 52.91 −150.08 −62.58 51.17 2.01 −125.85 −40.31 54.53 14.543.71 1.79 USER USER x y z vdW Elec q RMS ATOM 1 C2 URI 1 −1.857 −11.755−5.718 −0.42 +0.26 +0.296 3.504 ATOM 2 N3 URI 1 −1.808 −13.046 −5.257−0.23 −0.21 −0.292 3.504 ATOM 3 C4 URI 1 −1.484 −13.448 −3.960 −0.68+0.24 +0.346 3.504 ATOM 4 C5 URI 1 −1.168 −12.377 −3.067 −0.58 +0.00+0.000 3.504 ATOM 5 C6 URI 1 −1.218 −11.111 −3.508 −0.22 −0.03 −0.0503.504 ATOM 6 N1 URI 1 −1.538 −10.776 −4.819 −0.30 +0.03 +0.039 3.504ATOM 7 O8 URI 1 −1.480 −14.653 −3.709 −0.23 −0.34 −0.396 3.504 ATOM 8 O7URI 1 −2.159 −11.495 −6.883 −0.23 −0.31 −0.396 3.504 ATOM 9 H3 URI 1−2.026 −13.772 −5.916 −0.24 +0.00 +0.393 3.504 ATOM 10 C9 URI 1 −1.556−9.373 −5.251 −0.40 +0.10 +0.174 3.504 ATOM 11 O14 URI 1 −0.223 −8.896−5.113 +0.07 −0.12 −0.227 3.504 ATOM 12 C13 URI 1 −0.242 −7.447 −5.006−0.34 +0.04 +0.113 3.504 ATOM 13 C16 URI 1 0.734 −7.027 −3.906 −0.33+0.04 +0.113 3.504 ATOM 14 O17 URI 1 0.674 −5.618 −3.788 +0.12 −0.16−0.368 3.504 ATOM 15 P18 URI 1 1.774 −4.492 −3.686 −0.26 +0.84 +1.2103.504 ATOM 16 O19 URI 1 2.501 −4.680 −2.399 +0.09 −0.56 −0.850 3.504ATOM 17 O20 URI 1 2.569 −4.489 −4.955 +0.09 −0.68 −0.850 3.504 ATOM 18O21 URI 1 0.745 −3.280 −3.554 −0.21 −0.70 −0.510 3.504 ATOM 19 P22 URI 10.402 −2.262 −2.371 −0.24 +1.16 +1.210 3.504 ATOM 20 O25 URI 1 1.587−1.611 −1.756 +0.09 −0.36 −0.850 3.504 ATOM 21 O24 URI 1 −0.657 −1.439−3.007 −0.37 −1.65 −0.850 3.504 ATOM 22 O23 URI 1 −0.195 −3.189 −1.192+0.16 −0.11 −0.368 3.504 ATOM 23 C37 URI 1 −1.554 −2.815 −1.197 −0.23+0.00 +0.227 3.504 ATOM 24 C45 URI 1 −1.918 −2.003 0.085 −0.26 −0.08+0.211 3.504 ATOM 25 N41 URI 1 −0.983 −0.853 0.224 −0.20 +0.18 −0.6503.504 ATOM 26 H41 URI 1 −0.118 −1.060 0.725 +0.11 −0.09 +0.440 3.504ATOM 27 C49 URI 1 −1.195 0.342 −0.336 −0.48 −0.11 +0.396 3.504 ATOM 28O38 URI 1 −2.211 0.636 −0.968 −0.10 +0.13 −0.396 3.504 ATOM 29 C50 URI 1−0.078 1.365 −0.153 −0.40 +0.00 +0.000 3.504 ATOM 30 C44 URI 1 −1.924−2.938 1.334 −0.29 −0.04 +0.113 3.504 ATOM 31 O47 URI 1 −2.438 −2.2432.468 −0.03 +0.37 −0.537 3.504 ATOM 32 H47 URI 1 −1.801 −2.365 3.203+0.08 −0.23 +0.424 3.504 ATOM 33 C43 URI 1 −2.778 −4.213 1.119 −0.24−0.03 +0.113 3.504 ATOM 34 O48 URI 1 −2.609 −5.075 2.238 +0.17 +0.07−0.537 3.504 ATOM 35 H48 URI 1 −2.804 −4.513 3.015 +0.11 −0.08 +0.4243.504 ATOM 36 C46 URI 1 −2.368 −4.939 −0.193 −0.16 −0.01 +0.113 3.504ATOM 37 C42 URI 1 −3.279 −6.126 −0.545 −0.14 +0.00 +0.113 3.504 ATOM 38O39 URI 1 −2.740 −7.324 0.003 +0.21 −0.06 −0.537 3.504 ATOM 39 H39 URI 1−3.484 −7.953 0.144 +0.12 +0.06 +0.424 3.504 ATOM 40 O40 URI 1 −2.403−3.997 −1.306 +0.10 +0.02 −0.227 3.504 ATOM 41 C12 URI 1 −1.692 −7.080−4.692 −0.31 +0.04 +0.113 3.504 ATOM 42 O15 URI 1 −2.337 −6.606 −5.878−0.23 −0.23 −0.537 3.504 ATOM 43 H15 URI 1 −1.970 −5.715 −6.030 −0.10−0.23 +0.424 3.504 ATOM 44 C10 URI 1 −2.344 −8.435 −4.334 −0.29 +0.06+0.113 3.504 ATOM 45 O11 URI 1 −3.707 −8.422 −4.691 −0.04 −0.49 −0.5373.504 ATOM 46 H11 URI 1 −3.705 −8.553 −5.662 +0.08 +0.49 +0.424 3.504TER ENDMDL MODEL 45 USER Run = 45 USER Cluster Rank = 16 USER Number ofconformations in this cluster = 1 USER USER RMSD from referencestructure = 4.106 A USER USER Estimated Free Energy of Binding = −5.33kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+1.23e−04 [Temperature = 298.15 K] USER USER Final Docked Energy = −9.00kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy =−10.00 kcal/mol USER (2) Final Internal Energy of Ligand = +1.01kcal/mol USER (3) Torsional Free Energy = +4.67 kcal/mol USER USER USERDPF = doublecheck.dpf USER NEWDPF move doublecheck.pdbq USER NEWDPFabout 1.052000 −3.904000 −4.439000 USER NEWDPF tran0 0.961640 −3.4862930.100002 USER NEWDPF quat0 0.220305 0.456224 0.862163 −60.001263 USERNEWDPF ndihe 15 USER NEWDPF dihe0 −179.36 129.92 −67.45 −129.17 125.46122.82 −69.41 23.36 13.28 154.17 −4.39 152.02 −145.72 −48.09 −12.93 USERUSER x y z vdW Elec q RMS ATOM 1 C2 URI 1 −6.153 −7.054 −2.632 −0.47+0.12 +0.296 4.106 ATOM 2 N3 URI 1 −7.267 −7.571 −2.020 −0.30 −0.09−0.292 4.106 ATOM 3 C4 URI 1 −7.741 −7.235 −0.751 −0.44 −0.03 +0.3464.106 ATOM 4 C5 URI 1 −6.951 −6.267 −0.058 −0.42 +0.00 +0.000 4.106 ATOM5 C6 URI 1 −5.863 −5.753 −0.650 −0.39 +0.01 −0.050 4.106 ATOM 6 N1 URI 1−5.435 −6.138 −1.916 −0.23 +0.00 +0.039 4.106 ATOM 7 O8 URI 1 −8.757−7.798 −0.343 −0.01 +0.04 −0.396 4.106 ATOM 8 O7 URI 1 −5.812 −7.409−3.762 −0.17 −0.43 −0.396 4.106 ATOM 9 H3 URI 1 −7.790 −8.256 −2.534+0.08 +0.22 +0.393 4.106 ATOM 10 C9 URI 1 −4.223 −5.557 −2.507 −0.38+0.01 +0.174 4.106 ATOM 11 O14 URI 1 −3.211 −5.645 −1.511 +0.15 −0.01−0.227 4.106 ATOM 12 C13 URI 1 −2.179 −4.660 −1.789 −0.23 +0.01 +0.1134.106 ATOM 13 C16 URI 1 −1.781 −3.988 −0.474 −0.20 −0.01 +0.113 4.106ATOM 14 O17 URI 1 −0.370 −4.027 −0.377 +0.19 −0.05 −0.368 4.106 ATOM 15P18 URI 1 0.792 −3.350 −1.201 −0.15 +0.44 +1.210 4.106 ATOM 16 O19 URI 10.296 −2.032 −1.689 +0.10 −0.44 −0.850 4.106 ATOM 17 O20 URI 1 2.039−3.374 −0.372 +0.14 −0.27 −0.850 4.106 ATOM 18 O21 URI 1 0.776 −4.409−2.393 +0.16 −0.27 −0.510 4.106 ATOM 19 P22 URI 1 1.105 −4.303 −3.954−0.25 +0.91 +1.210 4.106 ATOM 20 O25 URI 1 0.817 −2.976 −4.555 −0.21−1.79 −0.850 4.106 ATOM 21 O24 URI 1 2.482 −4.858 −3.989 +0.10 −0.62−0.850 4.106 ATOM 22 O23 URI 1 0.047 −5.295 −4.664 +0.08 −0.10 −0.3684.106 ATOM 23 C37 URI 1 0.828 −6.453 −4.856 −0.33 +0.08 +0.227 4.106ATOM 24 C45 URI 1 0.570 −7.078 −6.262 −0.43 +0.06 +0.211 4.106 ATOM 25N41 URI 1 0.771 −6.040 −7.310 −0.21 −0.05 −0.650 4.106 ATOM 26 H41 URI 1−0.075 −5.551 −7.600 −0.21 −0.35 +0.440 4.106 ATOM 27 C49 URI 1 1.973−5.693 −7.782 −0.56 +0.20 +0.396 4.106 ATOM 28 O38 URI 1 3.027 −6.237−7.449 +0.00 −0.30 −0.396 4.106 ATOM 29 C50 URI 1 1.981 −4.546 −8.789−0.70 +0.00 +0.000 4.106 ATOM 30 C44 URI 1 −0.849 −7.727 −6.313 −0.43+0.04 +0.113 4.106 ATOM 31 O47 URI 1 −1.014 −8.459 −7.525 −0.01 −0.26−0.537 4.106 ATOM 32 H47 URI 1 −1.806 −9.027 −7.422 +0.08 +0.24 +0.4244.106 ATOM 33 C43 URI 1 −1.106 −8.689 −5.126 −0.37 +0.06 +0.113 4.106ATOM 34 O48 URI 1 −2.462 −9.116 −5.165 +0.06 −0.36 −0.537 4.106 ATOM 35H48 URI 1 −2.525 −9.805 −4.474 +0.10 +0.28 +0.424 4.106 ATOM 36 C46 URI1 −0.794 −7.993 −3.772 −0.28 +0.04 +0.113 4.106 ATOM 37 C42 URI 1 −0.880−8.940 −2.564 −0.24 +0.04 +0.113 4.106 ATOM 38 O39 URI 1 −0.596 −8.221−1.369 +0.05 −0.13 −0.537 4.106 ATOM 39 H39 URI 1 −1.423 −8.181 −0.837+0.11 +0.09 +0.424 4.106 ATOM 40 O40 URI 1 0.551 −7.430 −3.809 +0.05−0.09 −0.227 4.106 ATOM 41 C12 URI 1 −2.800 −3.690 −2.793 −0.26 +0.00+0.113 4.106 ATOM 42 O15 URI 1 −2.319 −3.985 −4.108 −0.08 −0.10 −0.5374.106 ATOM 43 H15 URI 1 −3.045 −3.731 −4.708 −0.04 −0.05 +0.424 4.106ATOM 44 C10 URI 1 −4.303 −4.051 −2.771 −0.32 −0.02 +0.113 4.106 ATOM 45O11 URI 1 −4.877 −3.799 −4.033 −0.16 +0.00 −0.537 4.106 ATOM 46 H11 URI1 −5.600 −4.456 −4.107 +0.01 −0.04 +0.424 4.106 TER ENDMDL MODEL 15 USERRun = 15 USER Cluster Rank = 17 USER Number of conformations in thiscluster = 1 USER USER RMSD from reference structure = 2.484 A USER USEREstimated Free Energy of Binding = −7.26 kcal/mol [= (1) + (3)] USEREstimated Inhibition Constant, Ki = +4.81e−06 [Temperature = 298.15 K]USER USER Final Docked Energy = −8.64 kcal/mol [= (1) + (2)] USER USER(1) Final Intermolecular Energy = −11.92 kcal/mol USER (2) FinalInternal Energy of Ligand = +3.29 kcal/mol USER (3) Torsional FreeEnergy = +4.67 kcal/mol USER USER USER DPF = doublecheck.dpf USER NEWDPFmove doublecheck.pdbq USER NEWDPF about 1.052000 −3.904000 −4.439000USER NEWDPF tran0 −0.658315 −5.012790 −2.126138 USER NEWDPF quat00.010389 0.987568 −0.156848 −28.123127 USER NEWDPF ndihe 15 USER NEWDPFdihe0 −102.34 139.37 −141.35 42.13 −90.11 −176.24 127.88 36.20 20.36−147.83 49.18 −148.48 78.68 27.01 −19.80 USER USER x y z vdW Elec q RMSATOM 1 C2 URI 1 −1.608 −13.003 −4.588 −0.63 +0.21 +0.296 2.484 ATOM 2 N3URI 1 −1.765 −14.199 −3.934 −0.45 −0.23 −0.292 2.484 ATOM 3 C4 URI 1−2.273 −14.375 −2.645 −0.39 +0.24 +0.346 2.484 ATOM 4 C5 URI 1 −2.637−13.163 −1.980 −0.34 +0.00 +0.000 2.484 ATOM 5 C6 URI 1 −2.491 −11.990−2.613 −0.36 −0.03 −0.050 2.484 ATOM 6 N1 URI 1 −1.968 −11.880 −3.897−0.31 +0.03 +0.039 2.484 ATOM 7 O8 URI 1 −2.342 −15.520 −2.200 +0.07−0.27 −0.396 2.484 ATOM 8 O7 URI 1 −1.155 −12.946 −5.732 −0.06 −0.28−0.396 2.484 ATOM 9 H3 URI 1 −1.489 −15.027 −4.430 +0.00 +0.41 +0.3932.484 ATOM 10 C9 URI 1 −1.811 −10.567 −4.533 −0.42 +0.12 +0.174 2.484ATOM 11 O14 URI 1 −1.310 −9.693 −3.528 +0.06 −0.12 −0.227 2.484 ATOM 12C13 URI 1 −1.617 −8.320 −3.891 −0.27 +0.05 +0.113 2.484 ATOM 13 C16 URI1 −2.105 −7.584 −2.643 −0.18 +0.04 +0.113 2.484 ATOM 14 O17 URI 1 −2.920−6.507 −3.065 +0.12 −0.10 −0.368 2.484 ATOM 15 P18 URI 1 −2.621 −5.150−3.812 −0.40 +0.20 +1.210 2.484 ATOM 16 O19 URI 1 −2.765 −5.393 −5.275+0.02 −0.07 −0.850 2.484 ATOM 17 O20 URI 1 −3.452 −4.072 −3.188 −0.07+0.02 −0.850 2.484 ATOM 18 O21 URI 1 −1.076 −5.095 −3.422 +0.09 −0.17−0.510 2.484 ATOM 19 P22 URI 1 −0.016 −3.902 −3.318 −0.18 +1.15 +1.2102.484 ATOM 20 O25 URI 1 −0.610 −2.577 −3.007 −0.29 −1.60 −0.850 2.484ATOM 21 O24 URI 1 0.994 −4.501 −2.410 +0.16 −0.45 −0.850 2.484 ATOM 22O23 URI 1 0.560 −3.734 −4.817 −0.24 −0.42 −0.368 2.484 ATOM 23 C37 URI 11.681 −4.588 −4.789 −0.31 +0.15 +0.227 2.484 ATOM 24 C45 URI 1 2.977−3.829 −5.211 −0.42 +0.20 +0.211 2.484 ATOM 25 N41 URI 1 3.132 −2.610−4.370 −0.28 −0.65 −0.650 2.484 ATOM 26 H41 URI 1 3.828 −2.684 −3.628+0.09 +0.43 +0.440 2.484 ATOM 27 C49 URI 1 2.487 −1.463 −4.607 −0.62+0.46 +0.396 2.484 ATOM 28 O38 URI 1 1.653 −1.315 −5.502 −0.59 −0.70−0.396 2.484 ATOM 29 C50 URI 1 2.845 −0.301 −3.686 −0.65 +0.00 +0.0002.484 ATOM 30 C44 URI 1 2.946 −3.514 −6.739 −0.53 +0.12 +0.113 2.484ATOM 31 O47 URI 1 4.203 −2.992 −7.161 −0.27 −0.98 −0.537 2.484 ATOM 32H47 URI 1 4.052 −2.078 −7.482 +0.14 +0.69 +0.424 2.484 ATOM 33 C43 URI 12.627 −4.764 −7.597 −0.56 +0.08 +0.113 2.484 ATOM 34 O48 URI 1 2.469−4.363 −8.953 −0.13 −0.38 −0.537 2.484 ATOM 35 H48 URI 1 2.240 −5.186−9.429 +0.05 +0.28 +0.424 2.484 ATOM 36 C46 URI 1 1.341 −5.472 −7.087−0.34 +0.03 +0.113 2.484 ATOM 37 C42 URI 1 1.054 −6.804 −7.797 −0.60+0.04 +0.113 2.484 ATOM 38 O39 URI 1 −0.195 −6.728 −8.475 −0.10 −0.10−0.537 2.484 ATOM 39 H39 URI 1 −0.272 −5.827 −8.864 −0.10 −0.02 +0.4242.484 ATOM 40 O40 URI 1 1.462 −5.739 −5.658 +0.08 −0.09 −0.227 2.484ATOM 41 C12 URI 1 −2.680 −8.415 −4.984 −0.35 +0.08 +0.113 2.484 ATOM 42O15 URI 1 −2.076 −8.201 −6.264 −0.06 −0.33 −0.537 2.484 ATOM 43 H15 URI1 −1.420 −7.494 −6.122 +0.09 +0.15 +0.424 2.484 ATOM 44 C10 URI 1 −3.126−9.894 −4.936 −0.40 +0.09 +0.113 2.484 ATOM 45 O11 URI 1 −3.525 −10.318−6.219 −0.24 −0.56 −0.537 2.484 ATOM 46 H11 URI 1 −4.324 −9.786 −6.414+0.06 +0.44 +0.424 2.484 TER ENDMDL MODEL 14 USER Run = 14 USER ClusterRank = 18 USER Number of conformations in this cluster = 1 USER USERRMSD from reference structure = 2.557 A USER USER Estimated Free Energyof Binding = −6.70 kcal/mol [= (1) + (3)] USER Estimated InhibitionConstant, Ki = +1.23e−05 [Temperature = 298.15 K] USER USER Final DockedEnergy = −8.60 kcal/mol [= (1) + (2)] USER USER (1) Final IntermolecularEnergy = −11.37 kcal/mol USER (2) Final Internal Energy of Ligand =+2.77 kcal/mol USER (3) Torsional Free Energy = +4.67 kcal/mol USER USERUSER DPF = doublecheck.dpf USER NEWDPF move doublecheck.pdbq USER NEWDPFabout 1.052000 −3.904000 −4.439000 USER NEWDPF tran0 4.431529 −6.318014−3.201728 USER NEWDPF quat0 0.521421 0.539137 0.661401 −89.209601 USERNEWDPF ndihe 15 USER NEWDPF dihe0 −52.90 20.66 −22.37 −37.72 −142.56−47.19 12.68 3.01 −8.22 −103.33 −13.14 165.90 −35.48 −35.05 −16.41 USERUSER x y z vdW Elec q RMS ATOM 1 C2 URI 1 −3.332 −9.104 −4.868 −0.38+0.24 +0.296 2.557 ATOM 2 N3 URI 1 −4.566 −8.909 −4.301 −0.26 −0.31−0.292 2.557 ATOM 3 C4 URI 1 −4.959 −7.809 −3.536 −0.31 +0.29 +0.3462.557 ATOM 4 C5 URI 1 −3.940 −6.826 −3.343 −0.32 +0.00 +0.000 2.557 ATOM5 C6 URI 1 −2.732 −7.005 −3.897 −0.28 −0.02 −0.050 2.557 ATOM 6 N1 URI 1−2.399 −8.131 −4.642 −0.18 +0.02 +0.039 2.557 ATOM 7 O8 URI 1 −6.107−7.791 −3.092 −0.04 −0.39 −0.396 2.557 ATOM 8 O7 URI 1 −3.077 −10.108−5.534 −0.16 −0.36 −0.396 2.557 ATOM 9 H3 URI 1 −5.252 −9.627 −4.451+0.07 +0.56 +0.393 2.557 ATOM 10 C9 URI 1 −1.053 −8.284 −5.207 −0.36+0.08 +0.174 2.557 ATOM 11 O14 URI 1 −0.142 −7.929 −4.173 +0.07 −0.09−0.227 2.557 ATOM 12 C13 URI 1 1.129 −7.547 −4.766 −0.22 +0.05 +0.1132.557 ATOM 13 C16 URI 1 1.643 −6.297 −4.050 −0.34 +0.06 +0.113 2.557ATOM 14 O17 URI 1 3.050 −6.407 −3.942 −0.01 −0.27 −0.368 2.557 ATOM 15P18 URI 1 4.172 −5.447 −3.388 −0.59 +1.41 +1.210 2.557 ATOM 16 O19 URI 13.703 −4.904 −2.081 −0.05 −0.84 −0.850 2.557 ATOM 17 O20 URI 1 5.480−6.176 −3.423 +0.05 −1.56 −0.850 2.557 ATOM 18 O21 URI 1 4.007 −4.341−4.524 −0.03 −0.58 −0.510 2.557 ATOM 19 P22 URI 1 4.039 −2.743 −4.507−0.49 +1.40 +1.210 2.557 ATOM 20 O25 URI 1 5.386 −2.156 −4.296 −0.01−1.33 −0.850 2.557 ATOM 21 O24 URI 1 3.273 −2.433 −5.740 −0.05 −1.01−0.850 2.557 ATOM 22 O23 URI 1 3.217 −2.331 −3.179 +0.16 −0.28 −0.3682.557 ATOM 23 C37 URI 1 2.167 −1.562 −3.722 −0.50 +0.23 +0.227 2.557ATOM 24 C45 URI 1 1.554 −0.610 −2.647 −0.44 +0.13 +0.211 2.557 ATOM 25N41 URI 1 2.638 0.205 −2.033 −0.34 −0.07 −0.650 2.557 ATOM 26 H41 URI 13.585 −0.104 −2.250 −0.20 −0.02 +0.440 2.557 ATOM 27 C49 URI 1 2.4121.317 −1.326 −0.53 −0.03 +0.396 2.557 ATOM 28 O38 URI 1 1.289 1.746−1.055 −0.03 +0.05 −0.396 2.557 ATOM 29 C50 URI 1 3.657 2.063 −0.853−0.44 +0.00 +0.000 2.557 ATOM 30 C44 URI 1 0.742 −1.432 −1.598 −0.28+0.05 +0.113 2.557 ATOM 31 O47 URI 1 0.029 −0.555 −0.730 +0.10 −0.02−0.537 2.557 ATOM 32 H47 URI 1 0.689 −0.075 −0.186 +0.11 −0.03 +0.4242.557 ATOM 33 C43 URI 1 −0.277 −2.396 −2.258 −0.30 +0.10 +0.113 2.557ATOM 34 O48 URI 1 −0.862 −3.208 −1.247 +0.13 −0.11 −0.537 2.557 ATOM 35H48 URI 1 −1.341 −2.579 −0.670 +0.08 −0.03 +0.424 2.557 ATOM 36 C46 URI1 −0.414 −3.281 −3.333 −0.09 +0.16 +0.113 2.557 ATOM 37 C42 URI 1 −0.568−4.151 −4.132 −0.17 +0.09 +0.113 2.557 ATOM 38 O39 URI 1 −1.904 −3.748−3.852 −0.21 −0.27 −0.537 2.557 ATOM 39 H39 URI 1 −2.471 −4.040 −4.602−0.06 −0.03 +0.424 2.557 ATOM 40 O40 URI 1 1.136 −2.433 −4.275 −0.30−0.47 −0.227 2.557 ATOM 41 C12 URI 1 0.834 −7.310 −6.246 −0.47 +0.04+0.113 2.557 ATOM 42 O15 URI 1 1.267 −8.439 −7.011 −0.10 −0.27 −0.5372.557 ATOM 43 H15 URI 1 1.943 −8.091 −7.621 +0.11 +0.25 +0.424 2.557ATOM 44 C10 URI 1 −0.710 −7.284 −6.314 −0.40 +0.03 +0.113 2.557 ATOM 45O11 URI 1 −1.145 −7.764 −7.566 −0.04 −0.20 −0.537 2.557 ATOM 46 H11 URI1 −1.618 −7.005 −7.967 −0.00 +0.09 +0.424 2.557 TER ENDMDL MODEL 1 USERRun = 1 USER Cluster Rank = 19 USER Number of conformations in thiscluster = 1 USER USER RMSD from reference structure = 4.128 A USER USEREstimated Free Energy of Binding = −5.80 kcal/mol [= (1) + (3)] USEREstimated Inhibition Constant, Ki = +5.59e−05 [Temperature = 298.15 K]USER USER Final Docked Energy = −8.58 kcal/mol [= (1) + (2)] USER USER(1) Final Intermolecular Energy = −10.47 kcal/mol USER (2) FinalInternal Energy of Ligand = +1.90 kcal/mol USER (3) Torsional FreeEnergy = +4.67 kcal/mol USER USER USER DPF = doublecheck.dpf USER NEWDPFmove doublecheck.pdbq USER NEWDPF about 1.052000 −3.904000 −4.439000USER NEWDPF tran0 −2.895035 −10.943470 −4.306050 USER NEWDPF quat0−0.741392 0.539450 0.399163 −165.493708 USER NEWDPF ndihe 15 USER NEWDPFdihe0 39.64 −129.63 −180.00 19.15 151.11 148.22 −19.49 2.51 2.54 179.9867.99 −120.45 −119.11 −139.40 −15.68 USER USER x y z vdW Elec q RMS ATOM1 C2 URI 1 3.368 −5.939 −6.863 −0.54 +0.25 +0.296 4.128 ATOM 2 N3 URI 13.719 −5.374 −8.063 −0.45 −0.30 −0.292 4.128 ATOM 3 C4 URI 1 2.861−5.103 −9.130 −0.75 +0.27 +0.346 4.128 ATOM 4 C5 URI 1 1.500 −5.479−8.909 −0.70 +0.00 +0.000 4.128 ATOM 5 C6 URI 1 1.147 −6.027 −7.737−0.52 −0.01 −0.050 4.128 ATOM 6 N1 URI 1 2.054 −6.283 −6.714 −0.28 +0.02+0.039 4.128 ATOM 7 O8 URI 1 3.339 −4.597 −10.146 −0.17 −0.32 −0.3964.128 ATOM 8 O7 URI 1 4.197 −6.137 −5.974 −0.08 −0.43 −0.396 4.128 ATOM9 H3 URI 1 4.686 −5.134 −8.185 +0.02 +0.58 +0.393 4.128 ATOM 10 C9 URI 11.613 −6.905 −5.460 −0.44 +0.08 +0.174 4.128 ATOM 11 O14 URI 1 0.781−7.999 −5.827 −0.02 −0.10 −0.227 4.128 ATOM 12 C13 URI 1 −0.093 −8.330−4.714 −0.13 +0.05 +0.113 4.128 ATOM 13 C16 URI 1 −1.498 −8.588 −5.259−0.36 +0.06 +0.113 4.128 ATOM 14 O17 URI 1 −1.367 −9.282 −6.485 +0.01−0.21 −0.368 4.128 ATOM 15 P18 URI 1 −1.356 −10.812 −6.869 −0.70 +0.89+1.210 4.128 ATOM 16 O19 URI 1 −2.499 −11.058 −7.794 −0.21 −0.52 −0.8504.128 ATOM 17 O20 URI 1 0.021 −11.176 −7.331 −0.44 −1.09 −0.850 4.128ATOM 18 O21 URI 1 −1.719 −11.342 −5.409 −0.18 −0.42 −0.510 4.128 ATOM 19P22 URI 1 −1.190 −12.566 −4.527 −0.67 +0.86 +1.210 4.128 ATOM 20 O25 URI1 −0.227 −13.455 −5.224 −0.10 −0.69 −0.850 4.128 ATOM 21 O24 URI 1−0.794 −11.864 −3.281 −0.06 −0.55 −0.850 4.128 ATOM 22 O23 URI 1 −2.490−13.497 −4.297 +0.17 −0.32 −0.368 4.128 ATOM 23 C37 URI 1 −2.746 −13.292−2.926 −0.39 +0.15 +0.227 4.128 ATOM 24 C45 URI 1 −3.600 −14.456 −2.334−0.28 +0.12 +0.211 4.128 ATOM 25 N41 URI 1 −2.937 −15.756 −2.631 −0.22−0.39 −0.650 4.128 ATOM 26 H41 URI 1 −2.585 −15.852 −3.583 +0.08 +0.33+0.440 4.128 ATOM 27 C49 URI 1 −2.725 −16.702 −1.710 −0.31 +0.20 +0.3964.128 ATOM 28 O38 URI 1 −3.110 −16.626 −0.543 +0.10 −0.15 −0.396 4.128ATOM 29 C50 URI 1 −1.951 −17.927 −2.189 −0.44 +0.00 +0.000 4.128 ATOM 30C44 URI 1 −5.063 −14.383 −2.872 −0.22 +0.06 +0.113 4.128 ATOM 31 O47 URI1 −5.888 −15.325 −2.192 +0.18 −0.19 −0.537 4.128 ATOM 32 H47 URI 1−5.479 −15.499 −1.318 +0.12 +0.13 +0.424 4.128 ATOM 33 C43 URI 1 −5.690−12.976 −2.700 −0.26 +0.07 +0.113 4.128 ATOM 34 O48 URI 1 −6.956 −12.954−3.348 −0.05 −0.43 −0.537 4.128 ATOM 35 H48 URI 1 −6.757 −12.715 −4.275+0.05 +0.38 +0.424 4.128 ATOM 36 C46 URI 1 −4.759 −11.879 −3.289 −0.26+0.09 +0.113 4.128 ATOM 37 C42 URI 1 −5.250 −10.449 −3.014 −0.22 +0.10+0.113 4.128 ATOM 38 O39 URI 1 −4.758 −9.571 −4.021 −0.01 −0.57 −0.5374.128 ATOM 39 H39 URI 1 −4.220 −10.104 −4.650 +0.08 +0.43 +0.424 4.128ATOM 40 O40 URI 1 −3.421 −12.015 −2.723 +0.11 −0.14 −0.227 4.128 ATOM 41C12 URI 1 −0.028 −7.128 −3.773 −0.28 +0.04 +0.113 4.128 ATOM 42 O15 URI1 0.835 −7.426 −2.670 +0.02 −0.18 −0.537 4.128 ATOM 43 H15 URI 1 0.415−8.179 −2.214 +0.06 +0.12 +0.424 4.128 ATOM 44 C10 URI 1 0.676 −6.039−4.615 −0.29 +0.04 +0.113 4.128 ATOM 45 O11 URI 1 1.415 −5.184 −3.774+0.13 −0.30 −0.537 4.128 ATOM 46 H11 URI 1 1.879 −4.578 −4.389 +0.11+0.30 +0.424 4.128 TER ENDMDL MODEL 23 USER Run = 23 USER Cluster Rank =20 USER Number of conformations in this cluster = 1 USER USER RMSD fromreference structure = 6.003 A USER USER Estimated Free Energy of Binding= −5.16 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+1.65e−04 [Temperature = 298.15 K] USER USER Final Docked Energy = −8.47kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy = −9.83kcal/mol USER (2) Final Internal Energy of Ligand = +1.36 kcal/mol USER(3) Torsional Free Energy = +4.67 kcal/mol USER USER USER DPF =doublecheck.dpf USER NEWDPF move doublecheck.pdbq USER NEWDPF about1.052000 −3.904000 −4.439000 USER NEWDPF tran0 −1.800622 −3.744887−3.813789 USER NEWDPF quat0 −0.759842 −0.527953 0.379350 122.770807 USERNEWDPF ndihe 15 USER NEWDPF dihe0 −87.69 −94.64 128.31 −36.84 −173.45−174.34 8.08 43.68 −5.64 −167.44 139.06 −177.78 −89.17 −87.11 −26.44USER USER x y z vdW Elec q RMS ATOM 1 C2 URI 1 −3.602 −5.829 4.138 −0.18−0.01 +0.296 6.003 ATOM 2 N3 URI 1 −4.526 −5.404 5.057 −0.17 −0.02−0.292 6.003 ATOM 3 C4 URI 1 −5.753 −4.799 4.776 −0.31 +0.07 +0.3466.003 ATOM 4 C5 URI 1 −6.019 −4.615 3.384 −0.59 +0.00 +0.000 6.003 ATOM5 C6 URI 1 −5.123 −5.032 2.477 −0.38 +0.01 −0.050 6.003 ATOM 6 N1 URI 1−3.911 −5.620 2.823 −0.10 +0.00 +0.039 6.003 ATOM 7 O8 URI 1 −6.468−4.469 5.722 −0.63 −0.33 −0.396 6.003 ATOM 8 O7 URI 1 −2.544 −6.3594.480 +0.20 −0.01 −0.396 6.003 ATOM 9 H3 URI 1 −4.298 −5.540 6.026 +0.09+0.03 +0.393 6.003 ATOM 10 C9 URI 1 −2.958 −6.037 1.787 −0.10 −0.01+0.174 6.003 ATOM 11 O14 URI 1 −3.063 −5.081 0.739 +0.15 +0.03 −0.2276.003 ATOM 12 C13 URI 1 −2.581 −5.672 −0.498 −0.14 +0.00 +0.113 6.003ATOM 13 C16 URI 1 −3.538 −5.286 −1.627 −0.27 +0.00 +0.113 6.003 ATOM 14O17 URI 1 −3.065 −4.083 −2.203 +0.05 +0.05 −0.368 6.003 ATOM 15 P18 URI1 −2.646 −3.676 −3.669 −0.30 +0.23 +1.210 6.003 ATOM 16 O19 URI 1 −3.843−3.828 −4.544 −0.15 −0.05 −0.850 6.003 ATOM 17 O20 URI 1 −1.974 −2.338−3.615 −0.31 −1.10 −0.850 6.003 ATOM 18 O21 URI 1 −1.652 −4.901 −3.894+0.03 −0.12 −0.510 6.003 ATOM 19 P22 URI 1 −0.249 −5.306 −3.241 −0.21+0.47 +1.210 6.003 ATOM 20 O25 URI 1 0.157 −4.465 −2.086 +0.17 −0.36−0.850 6.003 ATOM 21 O24 URI 1 −0.429 −6.770 −3.074 +0.13 −0.27 −0.8506.003 ATOM 22 O23 URI 1 0.845 −4.968 −4.379 +0.09 −0.19 −0.368 6.003ATOM 23 C37 URI 1 1.386 −6.243 −4.641 −0.34 +0.10 +0.227 6.003 ATOM 24C45 URI 1 2.906 −6.292 −4.292 −0.47 +0.15 +0.211 6.003 ATOM 25 N41 URI 13.106 −5.834 −2.890 −0.30 −0.50 −0.650 6.003 ATOM 26 H41 URI 1 2.319−5.328 −2.486 +0.10 +0.26 +0.440 6.003 ATOM 27 C49 URI 1 4.189 −6.133−2.165 −0.63 +0.48 +0.396 6.003 ATOM 28 O38 URI 1 5.157 −6.760 −2.598−0.50 −0.76 −0.396 6.003 ATOM 29 C50 URI 1 4.170 −5.646 −0.719 −0.61+0.00 +0.000 6.003 ATOM 30 C44 URI 1 3.725 −5.460 −5.327 −0.53 +0.11+0.113 6.003 ATOM 31 O47 URI 1 5.122 −5.656 −5.124 −0.07 −0.82 −0.5376.003 ATOM 32 H47 URI 1 5.467 −4.867 −4.655 +0.02 +0.73 +0.424 6.003ATOM 33 C43 URI 1 3.390 −5.838 −6.793 −0.54 +0.10 +0.113 6.003 ATOM 34O48 URI 1 4.062 −4.937 −7.665 −0.09 −0.69 −0.537 6.003 ATOM 35 H48 URI 13.816 −4.048 −7.340 +0.07 +0.58 +0.424 6.003 ATOM 36 C46 URI 1 1.857−5.792 −7.040 −0.47 +0.05 +0.113 6.003 ATOM 37 C42 URI 1 1.446 −6.305−8.429 −0.65 +0.05 +0.113 6.003 ATOM 38 O39 URI 1 0.847 −5.249 −9.173−0.17 −0.14 −0.537 6.003 ATOM 39 H39 URI 1 0.138 −4.853 −8.616 −0.16−0.14 +0.424 6.003 ATOM 40 O40 URI 1 1.174 −6.605 −6.038 +0.04 −0.08−0.227 6.003 ATOM 41 C12 URI 1 −2.537 −7.178 −0.240 −0.09 +0.01 +0.1136.003 ATOM 42 O15 URI 1 −1.188 −7.583 0.016 +0.16 −0.09 −0.537 6.003ATOM 43 H15 URI 1 −0.969 −8.210 −0.699 +0.10 +0.09 +0.424 6.003 ATOM 44C10 URI 1 −3.318 −7.348 1.083 −0.06 +0.01 +0.113 6.003 ATOM 45 O11 URI 1−2.815 −8.450 1.801 +0.21 −0.06 −0.537 6.003 ATOM 46 H11 URI 1 −3.590−8.799 2.288 +0.12 +0.05 +0.424 6.003 TER ENDMDL MODEL 32 USER Run = 32USER Cluster Rank = 21 USER Number of conformations in this cluster = 1USER USER RMSD from reference structure = 3.573 A USER USER EstimatedFree Energy of Binding = −5.94 kcal/mol [= (1) + (3)] USER EstimatedInhibition Constant, Ki = +4.40e−05 [Temperature = 298.15 K] USER USERFinal Docked Energy = −8.37 kcal/mol [= (1) + (2)] USER USER (1) FinalIntermolecular Energy = −10.61 kcal/mol USER (2) Final Internal Energyof Ligand = +2.24 kcal/mol USER (3) Torsional Free Energy = +4.67kcal/mol USER USER USER DPF = doublecheck.dpf USER NEWDPF movedoublecheck.pdbq USER NEWDPF about 1.052000 −3.904000 −4.439000 USERNEWDPF tran0 −1.226783 −3.904388 −0.459467 USER NEWDPF quat0 −0.586843−0.659745 −0.469416 −86.980885 USER NEWDPF ndihe 15 USER NEWDPF dihe08.75 −1.27 87.11 −3.68 149.00 107.80 −41.27 24.28 27.06 −154.17 33.47−151.89 1.73 120.59 32.74 USER USER x y z vdW Elec q RMS ATOM 1 C2 URI 1−2.905 −9.233 −6.753 −0.56 +0.23 +0.296 3.573 ATOM 2 N3 URI 1 −2.139−9.921 −7.660 −0.37 −0.18 −0.292 3.573 ATOM 3 C4 URI 1 −0.801 −10.287−7.503 −0.71 +0.25 +0.346 3.573 ATOM 4 C5 URI 1 −0.213 −9.870 −6.268−0.59 +0.00 +0.000 3.573 ATOM 5 C6 URI 1 −0.954 −9.201 −5.373 −0.41−0.03 −0.050 3.573 ATOM 6 N1 URI 1 −2.283 −8.857 −5.595 −0.22 +0.03+0.039 3.573 ATOM 7 O8 URI 1 −0.255 −10.899 −8.420 −0.42 −0.42 −0.3963.573 ATOM 8 O7 URI 1 −4.084 −8.958 −6.977 −0.20 −0.40 −0.396 3.573 ATOM9 H3 URI 1 −2.585 −10.187 −8.520 +0.05 +0.21 +0.393 3.573 ATOM 10 C9 URI1 −3.040 −8.104 −4.587 −0.32 +0.12 +0.174 3.573 ATOM 11 O14 URI 1 −2.932−6.732 −4.948 −0.10 −0.16 −0.227 3.573 ATOM 12 C13 URI 1 −3.179 −5.908−3.777 −0.37 +0.03 +0.113 3.573 ATOM 13 C16 URI 1 −2.149 −4.779 −3.751−0.38 +0.02 +0.113 3.573 ATOM 14 O17 URI 1 −0.864 −5.365 −3.655 +0.10−0.11 −0.368 3.573 ATOM 15 P18 URI 1 0.478 −4.925 −2.952 −0.19 +0.60+1.210 3.573 ATOM 16 O19 URI 1 0.444 −5.429 −1.550 +0.17 −0.27 −0.8503.573 ATOM 17 O20 URI 1 1.626 −5.331 −3.824 +0.12 −0.48 −0.850 3.573ATOM 18 O21 URI 1 0.160 −3.362 −2.972 −0.16 −0.57 −0.510 3.573 ATOM 19P22 URI 1 1.017 −2.067 −2.592 −0.30 +1.15 +1.210 3.573 ATOM 20 O25 URI 12.487 −2.277 −2.604 +0.07 −0.53 −0.850 3.573 ATOM 21 O24 URI 1 0.399−1.051 −3.481 −0.23 −1.78 −0.850 3.573 ATOM 22 O23 URI 1 0.671 −1.788−1.040 +0.15 −0.10 −0.368 3.573 ATOM 23 C37 URI 1 −0.514 −1.032 −1.145−0.35 +0.03 +0.227 3.573 ATOM 24 C45 URI 1 −0.500 0.176 −0.157 −0.36−0.04 +0.211 3.573 ATOM 25 N41 URI 1 0.739 0.974 −0.369 −0.19 +0.10−0.650 3.573 ATOM 26 H41 URI 1 1.606 0.494 −0.130 +0.11 −0.04 +0.4403.573 ATOM 27 C49 URI 1 0.745 2.193 −0.917 −0.54 −0.09 +0.396 3.573 ATOM28 O38 URI 1 −0.272 2.807 −1.243 −0.10 +0.10 −0.396 3.573 ATOM 29 C50URI 1 2.122 2.813 −1.132 −0.55 +0.00 +0.000 3.573 ATOM 30 C44 URI 1−0.657 −0.326 1.313 −0.31 −0.06 +0.113 3.573 ATOM 31 O47 URI 1 −0.8330.779 2.195 +0.12 +0.58 −0.537 3.573 ATOM 32 H47 URI 1 −0.716 1.5991.671 +0.09 −0.37 +0.424 3.573 ATOM 33 C43 URI 1 −1.861 −1.285 1.488−0.45 −0.08 +0.113 3.573 ATOM 34 O48 URI 1 −1.842 −1.810 2.811 −0.01+0.39 −0.537 3.573 ATOM 35 H48 URI 1 −1.605 −1.049 3.376 −0.23 −0.54+0.424 3.573 ATOM 36 C46 URI 1 −1.809 −2.436 0.446 −0.31 −0.04 +0.1133.573 ATOM 37 C42 URI 1 −3.056 −3.335 0.465 −0.16 −0.06 +0.113 3.573ATOM 38 O39 URI 1 −3.087 −4.137 −0.710 +0.09 +0.14 −0.537 3.573 ATOM 39H39 URI 1 −3.621 −3.661 −1.386 −0.19 −0.23 +0.424 3.573 ATOM 40 O40 URI1 −1.676 −1.877 −0.896 +0.09 +0.05 −0.227 3.573 ATOM 41 C12 URI 1 −3.061−6.853 −2.581 −0.20 +0.03 +0.113 3.573 ATOM 42 O15 URI 1 −4.367 −7.209−2.117 +0.13 −0.15 −0.537 3.573 ATOM 43 H15 URI 1 −4.629 −6.489 −1.514+0.11 +0.04 +0.424 3.573 ATOM 44 C10 URI 1 −2.432 −8.131 −3.183 −0.21+0.05 +0.113 3.573 ATOM 45 O11 URI 1 −2.873 −9.264 −2.473 +0.16 −0.23−0.537 3.573 ATOM 46 H11 URI 1 −2.518 −10.024 −2.980 +0.10 +0.22 +0.4243.573 TER ENDMDL MODEL 8 USER Run = 8 USER Cluster Rank = 22 USER Numberof conformations in this cluster = 1 USER USER RMSD from referencestructure = 2.841 A USER USER Estimated Free Energy of Binding = −6.22kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+2.76e−05 [Temperature =298.15 K] USER USER Final Docked Energy = −8.27kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy =−10.89 kcal/mol USER (2) Final Internal Energy of Ligand = +2.62kcal/mol USER (3) Torsional Free Energy = +4.67 kcal/mol USER USER USERDPF = doublecheck.dpf USER NEWDPF move doublecheck.pdbq USER NEWDPFabout 1.052000 −3.904000 −4.439000 USER NEWDPF tran0 2.383864 −6.391182−5.360228 USER NEWDPF quat0 0.673976 0.701601 0.231329 −66.198628 USERNEWDPF ndihe 15 USER NEWDPF dihe0 −95.31 149.55 25.88 −87.16 174.85−136.14 4.97 −20.89 9.95 −116.13 −173.41 100.90 −142.48 −49.38 −42.44USER USER x y z vdW Elec q RMS ATOM 1 C2 URI 1 −2.336 −13.202 −3.892−0.39 +0.23 +0.296 2.841 ATOM 2 N3 URI 1 −3.242 −13.554 −2.924 −0.20−0.20 −0.292 2.841 ATOM 3 C4 URI 1 −3.988 −12.677 −2.134 −0.22 +0.18+0.346 2.841 ATOM 4 C5 URI 1 −3.739 −11.292 −2.386 −0.22 +0.00 +0.0002.841 ATOM 5 C6 URI 1 −2.859 −10.939 −3.334 −0.31 −0.03 −0.050 2.841ATOM 6 N1 URI 1 −2.137 −11.863 −4.082 −0.29 +0.03 +0.039 2.841 ATOM 7 O8URI 1 −4.756 −13.157 −1.301 +0.18 −0.16 −0.396 2.841 ATOM 8 O7 URI 1−1.725 −14.048 −4.546 −0.19 −0.30 −0.396 2.841 ATOM 9 H3 URI 1 −3.381−14.536 −2.769 +0.10 +0.25 +0.393 2.841 ATOM 10 C9 URI 1 −1.170 −11.417−5.092 −0.56 +0.13 +0.174 2.841 ATOM 11 O14 URI 1 −0.857 −10.066 −4.777+0.06 −0.14 −0.227 2.841 ATOM 12 C13 URI 1 −0.351 −9.402 −5.967 −0.50+0.07 +0.113 2.841 ATOM 13 C16 URI 1 −0.983 −8.012 −6.055 −0.42 +0.05+0.113 2.841 ATOM 14 O17 URI 1 0.060 −7.072 −6.228 +0.04 −0.08 −0.3682.841 ATOM 15 P18 URI 1 1.046 −6.755 −7.419 −0.54 +0.39 +1.210 2.841ATOM 16 O19 URI 1 1.073 −7.945 −8.316 −0.09 −0.50 −0.850 2.841 ATOM 17O20 URI 1 0.669 −5.431 −8.008 +0.13 +0.06 −0.850 2.841 ATOM 18 O21 URI 12.366 −6.723 −6.524 −0.01 −0.29 −0.510 2.841 ATOM 19 P22 URI 1 2.620−6.530 −4.957 −0.47 +0.76 +1.210 2.841 ATOM 20 O25 URI 1 1.962 −7.547−4.098 +0.04 −0.43 −0.850 2.841 ATOM 21 O24 URI 1 4.095 −6.370 −4.930−0.10 −0.85 −0.850 2.841 ATOM 22 O23 URI 1 1.866 −5.152 −4.586 +0.11−0.22 −0.368 2.841 ATOM 23 C37 URI 1 2.945 −4.247 −4.516 −0.38 +0.20+0.227 2.841 ATOM 24 C45 URI 1 2.447 −2.799 −4.216 −0.40 +0.21 +0.2112.841 ATOM 25 N41 URI 1 1.598 −2.812 −2.993 −0.17 −0.59 −0.650 2.841ATOM 26 H41 URI 1 1.219 −3.726 −2.741 +0.11 +0.32 +0.440 2.841 ATOM 27C49 URI 1 1.408 −1.741 −2.216 −0.31 +0.25 +0.396 2.841 ATOM 28 O38 URI 11.860 −0.622 −2.463 −0.01 −0.19 −0.396 2.841 ATOM 29 C50 URI 1 0.577−1.977 −0.958 −0.21 +0.00 +0.000 2.841 ATOM 30 C44 URI 1 1.712 −2.211−5.461 −0.54 +0.16 +0.113 2.841 ATOM 31 O47 URI 1 1.424 −0.831 −5.257−0.66 −1.13 −0.537 2.841 ATOM 32 H47 URI 1 0.453 −0.743 −5.149 +0.02+1.21 +0.424 2.841 ATOM 33 C43 URI 1 2.544 −2.347 −6.761 −0.52 +0.13+0.113 2.841 ATOM 34 O48 URI 1 1.747 −1.927 −7.863 −0.09 −0.63 −0.5372.841 ATOM 35 H48 URI 1 2.243 −2.220 −8.653 +0.06 +0.46 +0.424 2.841ATOM 36 C46 URI 1 3.022 −3.811 −6.963 −0.54 +0.11 +0.113 2.841 ATOM 37C42 URI 1 3.981 −3.984 −8.152 −0.56 +0.16 +0.113 2.841 ATOM 38 O39 URI 13.240 −3.997 −9.367 −0.17 −0.48 −0.537 2.841 ATOM 39 H39 URI 1 3.760−4.504 −10.032 −0.07 +0.35 +0.424 2.841 ATOM 40 O40 URI 1 3.707 −4.273−5.760 +0.01 −0.27 −0.227 2.841 ATOM 41 C12 URI 1 −0.736 −10.309 −7.135−0.71 +0.08 +0.113 2.841 ATOM 42 O15 URI 1 0.405 −11.066 −7.553 −0.42−0.70 −0.537 2.841 ATOM 43 H15 URI 1 0.146 −11.470 −8.402 +0.03 +0.58+0.424 2.841 ATOM 44 C10 URI 1 −1.736 −11.308 −6.510 −0.65 +0.09 +0.1132.841 ATOM 45 O11 URI 1 −1.654 −12.549 −7.173 +0.29 −0.22 −0.537 2.841ATOM 46 H11 URI 1 −2.496 −12.999 −6.953 −0.22 +0.01 +0.424 2.841 TERENDMDL MODEL 41 USER Run = 41 USER Cluster Rank = 23 USER Number ofconformations in this cluster = 1 USER USER RMSD from referencestructure = 4.246 A USER USER Estimated Free Energy of Binding = −6.41kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+2.00e−05 [Temperature = 298.15 K] USER USER Final Docked Energy = −8.20kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy =−11.08 kcal/mol USER (2) Final Internal Energy of Ligand = +2.88kcal/mol USER (3) Torsional Free Energy = +4.67 kcal/mol USER USER USERDPF = doublecheck.dpf USER NEWDPF move doublecheck.pdbq USER NEWDPFabout 1.052000 −3.904000 −4.439000 USER NEWDPF tran0 −0.398767 −2.228535−0.687848 USER NEWDPF quat0 −0.979119 0.091400 −0.181579 −27.327284 USERNEWDPF ndihe 15 USER NEWDPF dihe0 −153.99 16.76 91.70 −54.46 8.55 154.79124.82 −11.24 −11.92 137.64 −179.94 59.98 18.73 3.12 38.88 USER USER x yz vdW Elec q RMS ATOM 1 C2 URI 1 −2.203 −8.656 −5.811 −0.41 +0.19 +0.2964.246 ATOM 2 N3 URI 1 −2.030 −10.016 −5.745 −0.27 −0.21 −0.292 4.246ATOM 3 C4 URI 1 −1.907 −10.777 −4.582 −0.44 +0.25 +0.346 4.246 ATOM 4 C5URI 1 −1.957 −10.022 −3.369 −0.32 +0.00 +0.000 4.246 ATOM 5 C6 URI 1−2.130 −8.693 −3.423 −0.25 −0.02 −0.050 4.246 ATOM 6 N1 URI 1 −2.237−7.989 −4.618 −0.17 +0.02 +0.039 4.246 ATOM 7 O8 URI 1 −1.750 −11.992−4.697 −0.14 −0.32 −0.396 4.246 ATOM 8 O7 URI 1 −2.308 −8.068 −6.888−0.18 −0.26 −0.396 4.246 ATOM 9 H3 URI 1 −1.989 −10.510 −6.619 +0.08+0.29 +0.393 4.246 ATOM 10 C9 URI 1 −2.404 −6.531 −4.616 −0.34 +0.07+0.174 4.246 ATOM 11 O14 URI 1 −1.121 −5.982 −4.894 +0.07 −0.02 −0.2274.246 ATOM 12 C13 URI 1 −1.070 −4.614 −4.405 +0.00 +0.03 +0.113 4.246ATOM 13 C16 URI 1 0.274 −4.395 −3.710 −0.24 +0.08 +0.113 4.246 ATOM 14O17 URI 1 0.297 −3.068 −3.219 −0.22 −0.57 −0.368 4.246 ATOM 15 P18 URI 11.333 −1.885 −3.342 −0.30 +1.59 +1.210 4.246 ATOM 16 O19 URI 1 2.619−2.340 −2.742 +0.08 −0.56 −0.850 4.246 ATOM 17 O20 URI 1 1.343 −1.409−4.762 −0.57 −1.69 −0.850 4.246 ATOM 18 O21 URI 1 0.579 −0.910 −2.330−0.01 −0.37 −0.510 4.246 ATOM 19 P22 URI 1 −0.950 −0.769 −1.883 −0.33+0.39 +1.210 4.246 ATOM 20 O25 URI 1 −1.922 −0.767 −3.005 −0.11 −0.45−0.850 4.246 ATOM 21 O24 URI 1 −1.030 −1.808 −0.825 +0.07 +0.01 −0.8504.246 ATOM 22 O23 URI 1 −1.060 0.718 −1.264 −0.04 +0.02 −0.368 4.246ATOM 23 C37 URI 1 −1.560 0.453 0.028 −0.53 −0.10 +0.227 4.246 ATOM 24C45 URI 1 −1.931 1.774 0.770 −0.63 −0.15 +0.211 4.246 ATOM 25 N41 URI 1−2.858 2.573 −0.078 −0.52 +0.32 −0.650 4.246 ATOM 26 H41 URI 1 −3.8432.503 0.178 +0.04 −0.20 +0.440 4.246 ATOM 27 C49 URI 1 −2.446 3.400−1.045 −0.80 −0.12 +0.396 4.246 ATOM 28 O38 URI 1 −1.268 3.537 −1.377−0.15 +0.10 −0.396 4.246 ATOM 29 C50 URI 1 −3.543 4.198 −1.743 −0.87+0.00 +0.000 4.246 ATOM 30 C44 URI 1 −0.638 2.556 1.162 −0.48 −0.09+0.113 4.246 ATOM 31 O47 URI 1 −0.964 3.661 2.000 −0.03 +0.69 −0.5374.246 ATOM 32 H47 URI 1 −0.165 4.223 2.073 +0.09 −0.86 +0.424 4.246 ATOM33 C43 URI 1 0.390 1.668 1.907 −0.32 −0.08 +0.113 4.246 ATOM 34 O48 URI1 1.590 2.410 2.093 +0.09 +0.35 −0.537 4.246 ATOM 35 H48 URI 1 1.3203.191 2.615 −0.06 −0.46 +0.424 4.246 ATOM 36 C46 URI 1 0.675 0.363 1.112−0.21 −0.04 +0.113 4.246 ATOM 37 C42 URI 1 1.569 −0.632 1.870 −0.13−0.02 +0.113 4.246 ATOM 38 O39 URI 1 2.375 −1.353 0.945 +0.15 −0.01−0.537 4.246 ATOM 39 H39 URI 1 1.867 −2.145 0.656 +0.11 +0.04 +0.4244.246 ATOM 40 O40 URI 1 −0.583 −0.306 0.801 +0.09 +0.09 −0.227 4.246ATOM 41 C12 URI 1 −2.262 −4.474 −3.459 −0.39 +0.02 +0.113 4.246 ATOM 42O15 URI 1 −3.325 −3.780 −4.122 −0.15 −0.03 −0.537 4.246 ATOM 43 H15 URI1 −3.654 −3.135 −3.469 −0.05 +0.00 +0.424 4.246 ATOM 44 C10 URI 1 −2.737−5.930 −3.249 −0.29 +0.03 +0.113 4.246 ATOM 45 O11 URI 1 −4.128 −5.955−3.023 +0.04 −0.10 −0.537 4.246 ATOM 46 H11 URI 1 −4.475 −5.215 −3.562+0.07 +0.04 +0.424 4.246 TER ENDMDL MODEL 21 USER Run = 21 USER ClusterRank = 24 USER Number of conformations in this cluster = 1 USER USERRMSD from reference structure = 2.765 A USER USER Estimated Free Energyof Binding = −5.92 kcal/mol [= (1) + (3)] USER Estimated InhibitionConstant, Ki = +4.56e−05 [Temperature = 298.15 K] USER USER Final DockedEnergy = −8.17 kcal/mol [= (1) + (2)] USER USER (1) Final IntermolecularEnergy = −10.59 kcal/mol USER (2) Final Internal Energy of Ligand =+2.42 kcal/mol USER (3) Torsional Free Energy = +4.67 kcal/mol USER USERUSER DPF = doublecheck.dpf USER NEWDPF move doublecheck.pdbq USER NEWDPFabout 1.052000 −3.904000 −4.439000 USER NEWDPF tran0 0.964891 −3.752031−4.416769 USER NEWDPF quat0 0.123849 0.970112 −0.208674 −6.493818 USERNEWDPF ndihe 15 USER NEWDPF dihe0 83.98 −153.69 167.36 26.39 53.80127.71 −100.18 0.03 −54.90 −114.03 143.34 −18.16 −98.51 −76.73 −10.42USER USER x y z vdW Elec q RMS ATOM 1 C2 URI 1 −1.245 −11.674 −6.199−0.66 +0.25 +0.296 2.765 ATOM 2 N3 URI 1 −1.215 −12.859 −5.508 −0.42−0.21 −0.292 2.765 ATOM 3 C4 URI 1 −1.225 −13.006 −4.120 −0.71 +0.24+0.346 2.765 ATOM 4 C5 URI 1 −1.255 −11.776 −3.392 −0.48 +0.00 +0.0002.765 ATOM 5 C6 URI 1 −1.288 −10.613 −4.059 −0.27 −0.03 −0.050 2.765ATOM 6 N1 URI 1 −1.266 −10.532 −5.447 −0.32 +0.03 +0.039 2.765 ATOM 7 O8URI 1 −1.188 −14.145 −3.657 −0.22 −0.31 −0.396 2.765 ATOM 8 O7 URI 1−1.239 −11.641 −7.430 −0.27 −0.30 −0.396 2.765 ATOM 9 H3 URI 1 −1.184−13.701 −6.054 −0.20 +0.15 +0.393 2.765 ATOM 10 C9 URI 1 −1.283 −9.230−6.123 −0.47 +0.10 +0.174 2.765 ATOM 11 O14 URI 1 −0.246 −8.458 −5.529+0.03 −0.10 −0.227 2.765 ATOM 12 C13 URI 1 −0.518 −7.046 −5.741 −0.35+0.02 +0.113 2.765 ATOM 13 C16 URI 1 −0.228 −6.295 −4.441 −0.27 +0.03+0.113 2.765 ATOM 14 O17 URI 1 1.036 −5.671 −4.573 +0.10 −0.16 −0.3682.765 ATOM 15 P18 URI 1 1.498 −4.165 −4.647 −0.29 +0.94 +1.210 2.765ATOM 16 O19 URI 1 2.554 −4.063 −5.694 +0.07 −0.72 −0.850 2.765 ATOM 17O20 URI 1 0.282 −3.301 −4.781 −0.20 −1.75 −0.850 2.765 ATOM 18 O21 URI 12.167 −4.136 −3.200 +0.11 −0.37 −0.510 2.765 ATOM 19 P22 URI 1 1.586−4.322 −1.722 −0.20 +0.58 +1.210 2.765 ATOM 20 O25 URI 1 0.967 −5.647−1.467 +0.14 −0.29 −0.850 2.765 ATOM 21 O24 URI 1 2.739 −3.865 −0.907+0.12 −0.43 −0.850 2.765 ATOM 22 O23 URI 1 0.349 −3.286 −1.635 +0.16−0.17 −0.368 2.765 ATOM 23 C37 URI 1 0.091 −3.268 −0.249 −0.13 +0.03+0.227 2.765 ATOM 24 C45 URI 1 −1.337 −2.716 0.049 −0.25 −0.03 +0.2112.765 ATOM 25 N41 URI 1 −2.339 −3.489 −0.735 −0.11 +0.16 −0.650 2.765ATOM 26 H41 URI 1 −2.948 −2.926 −1.330 −0.19 −0.35 +0.440 2.765 ATOM 27C49 URI 1 −2.396 −4.825 −0.746 −0.19 −0.01 +0.396 2.765 ATOM 28 O38 URI1 −1.671 −5.551 −0.064 +0.20 −0.02 −0.396 2.765 ATOM 29 C50 URI 1 −3.436−5.434 −1.682 −0.25 +0.00 +0.000 2.765 ATOM 30 C44 URI 1 −1.395 −1.183−0.233 −0.38 −0.03 +0.113 2.765 ATOM 31 O47 URI 1 −2.636 −0.644 0.215−0.03 +0.37 −0.537 2.765 ATOM 32 H47 URI 1 −2.636 −0.676 1.196 +0.02−0.39 +0.424 2.765 ATOM 33 C43 URI 1 −0.249 −0.406 0.464 −0.27 −0.03+0.113 2.765 ATOM 34 O48 URI 1 −0.286 0.950 0.036 +0.07 +0.16 −0.5372.765 ATOM 35 H48 URI 1 0.517 1.059 −0.511 +0.10 −0.06 +0.424 2.765 ATOM36 C46 URI 1 1.130 −1.042 0.136 −0.19 +0.00 +0.113 2.765 ATOM 37 C42 URI1 2.295 −0.415 0.918 −0.19 −0.01 +0.113 2.765 ATOM 38 O39 URI 1 3.528−0.964 0.467 +0.18 +0.05 −0.537 2.765 ATOM 39 H39 URI 1 3.322 −1.752−0.087 −0.02 −0.01 +0.424 2.765 ATOM 40 O40 URI 1 1.098 −2.469 0.441+0.19 −0.02 −0.227 2.765 ATOM 41 C12 URI 1 −1.986 −6.972 −6.160 −0.36+0.04 +0.113 2.765 ATOM 42 O15 URI 1 −2.074 −6.797 −7.578 −0.14 −0.13−0.537 2.765 ATOM 43 H15 URI 1 −1.536 −6.006 −7.771 −0.24 −0.27 +0.4242.765 ATOM 44 C10 URI 1 −2.529 −8.385 −5.846 −0.40 +0.08 +0.113 2.765ATOM 45 O11 URI 1 −3.561 −8.715 −6.747 −0.23 −0.56 −0.537 2.765 ATOM 46H11 URI 1 −3.094 −8.971 −7.569 +0.07 +0.30 +0.424 2.765 TER ENDMDL MODEL42 USER Run = 42 USER Cluster Rank = 25 USER Number of conformations inthis cluster = 2 USER USER RMSD from reference structure = 4.064 A USERUSER Estimated Free Energy of Binding = −5.25 kcal/mol [= (1) + (3)]USER Estimated Inhibition Constant, Ki = +1.43e−04 [Temperature = 298.15K] USER USER Final Docked Energy = −8.08 kcal/mol [= (1) + (2)] USERUSER (1) Final Intermolecular Energy = −9.92 kcal/mol USER (2) FinalInternal Energy of Ligand = +1.83 kcal/mol USER (3) Torsional FreeEnergy = +4.67 kcal/mol USER USER USER DPF = doublecheck.dpf USER NEWDPFmove doublecheck.pdbq USER NEWDPF about 1.052000 −3.904000 −4.439000USER NEWDPF tran0 −4.421231 −2.595916 −1.735647 USER NEWDPF quat00.491085 −0.425063 −0.760367 −15.543889 USER NEWDPF ndihe 15 USER NEWDPFdihe0 −105.10 −166.13 −145.80 147.36 −112.17 120.92 −55.25 43.24 3.19177.00 −93.95 103.47 82.54 −89.22 44.60 USER USER x y z vdW Elec q RMSATOM 1 C2 URI 1 −5.439 −10.942 −2.071 −0.21 +0.18 +0.296 4.064 ATOM 2 N3URI 1 −5.046 −11.992 −1.279 −0.07 −0.13 −0.292 4.064 ATOM 3 C4 URI 1−4.737 −11.930 0.081 −0.07 +0.10 +0.346 4.064 ATOM 4 C5 URI 1 −4.842−10.625 0.655 −0.05 +0.00 +0.000 4.064 ATOM 5 C6 URI 1 −5.231 −9.594−0.110 −0.08 −0.01 −0.050 4.064 ATOM 6 N1 URI 1 −5.515 −9.719 −1.465−0.10 +0.02 +0.039 4.064 ATOM 7 O8 URI 1 −4.392 −12.967 0.646 +0.21−0.11 −0.396 4.064 ATOM 8 O7 URI 1 −5.697 −11.094 −3.266 −0.04 −0.42−0.396 4.064 ATOM 9 H3 URI 1 −4.973 −12.890 −1.722 +0.11 +0.18 +0.3934.064 ATOM 10 C9 URI 1 −5.915 −8.551 −2.258 −0.18 +0.11 −0.174 4.064ATOM 11 O14 URI 1 −4.796 −8.216 −3.070 −0.01 −0.16 −0.227 4.064 ATOM 12C13 URI 1 −4.897 −6.823 −3.472 −0.32 +0.05 +0.113 4.064 ATOM 13 C16 URI1 −3.517 −6.177 −3.339 −0.33 +0.03 +0.113 4.064 ATOM 14 O17 URI 1 −2.830−6.365 −4.561 −0.03 −0.16 −0.368 4.064 ATOM 15 P18 URI 1 −2.292 −7.642−5.317 −0.34 +0.73 +1.210 4.064 ATOM 16 O19 URI 1 −2.247 −8.765 −4.338+0.10 −0.47 −0.850 4.064 ATOM 17 O20 URI 1 −3.093 −7.825 −6.569 −0.29−1.07 −0.850 4.064 ATOM 18 O21 URI 1 −0.821 −7.074 −5.556 +0.06 −0.12−0.510 4.064 ATOM 19 P22 URI 1 0.333 −6.578 −4.567 −0.29 +0.39 +1.2104.064 ATOM 20 O25 URI 1 −0.075 −6.484 −3.143 +0.13 −0.28 −0.850 4.064ATOM 21 O24 URI 1 1.450 −7.470 −4.969 −0.01 −0.40 −0.850 4.064 ATOM 22O23 URI 1 0.612 −5.047 −4.999 +0.08 −0.12 −0.368 4.064 ATOM 23 C37 URI 11.876 −5.150 −5.614 −0.34 +0.12 +0.227 4.064 ATOM 24 C45 URI 1 2.943−4.303 −4.853 −0.39 +0.19 +0.211 4.064 ATOM 25 N41 URI 1 2.944 −4.687−3.415 −0.21 −0.52 −0.650 4.064 ATOM 26 H41 URI 1 2.200 −4.268 −2.856+0.10 +0.30 +0.440 4.064 ATOM 27 C49 URI 1 3.789 −5.582 −2.891 −0.58+0.40 +0.396 4.064 ATOM 28 O38 URI 1 4.690 −6.132 −3.526 −0.28 −0.54−0.396 4.064 ATOM 29 C50 URI 1 3.576 −5.907 −1.416 −0.59 +0.00 +0.0004.064 ATOM 30 C44 URI 1 2.684 −2.781 −5.076 −0.47 +0.12 +0.113 4.064ATOM 31 O47 URI 1 3.760 −2.014 −4.542 −0.08 −0.58 −0.537 4.064 ATOM 32H47 URI 1 3.389 −1.423 −3.853 +0.06 +0.35 +0.424 4.064 ATOM 33 C43 URI 12.526 −2.418 −6.575 −0.57 +0.13 +0.113 4.064 ATOM 34 O48 URI 1 2.146−1.051 −6.680 −0.23 −0.92 −0.537 4.064 ATOM 35 H48 URI 1 1.312 −1.064−7.189 +0.02 +0.71 +0.424 4.064 ATOM 36 C46 URI 1 1.469 −3.330 −7.257−0.49 +0.06 +0.113 4.064 ATOM 37 C42 URI 1 1.375 −3.126 −8.777 −0.75+0.06 +0.113 4.064 ATOM 38 O39 URI 1 0.409 −4.017 −9.323 −0.22 −0.08−0.537 4.064 ATOM 39 H39 URI 1 −0.310 −4.126 −8.659 −0.11 −0.29 +0.4244.064 ATOM 40 O40 URI 1 1.796 −4.730 −7.009 +0.03 −0.10 −0.227 4.064ATOM 41 C12 URI 1 −5.940 −6.204 −2.543 −0.55 +0.01 +0.113 4.064 ATOM 42O15 URI 1 −7.188 −6.082 −3.232 −0.31 −0.03 −0.537 4.064 ATOM 43 H15 URI1 −7.479 −6.999 −3.396 +0.02 +0.29 +0.424 4.064 ATOM 44 C10 URI 1 −6.133−7.273 −1.443 −0.32 +0.02 +0.113 4.064 ATOM 45 O11 URI 1 −7.451 −7.221−0.948 +0.00 +0.01 −0.537 4.064 ATOM 46 H11 URI 1 −7.415 −6.556 −0.229+0.09 −0.10 +0.424 4.064 TER ENDMDL MODEL 40 USER Run = 40 USER ClusterRank = 25 USER Number of conformations in this cluster = 2 USER USERRMSD from reference structure = 3.932 A USER USER Estimated Free Energyof Binding = −3.57 kcal/mol [= (1) + (3)] USER Estimated InhibitionConstant, Ki = +0.00 [Temperature = 298.15 K] USER USER Final DockedEnergy = −6.19 kcal/mol [= (1) + (2)] USER USER (1) Final IntermolecularEnergy = −8.24 kcal/mol USER (2) Final Internal Energy of Ligand = +2.05kcal/mol USER (3) Torsional Free Energy = +4.67 kcal/mol USER USER USERDPF = doublecheck.dpf USER NEWDPF move doublecheck.pdbq USER NEWDPFabout 1.052000 −3.904000 −4.439000 USER NEWDPF tran0 −2.994607 −2.352659−1.172688 USER NEWDPF quat0 −0.223679 −0.666115 −0.711519 −5.938739 USERNEWDPF ndihe 15 USER NEWDPF dihe0 166.81 34.55 45.69 76.52 174.28−152.53 −52.12 32.99 −67.27 −147.08 −2.44 −15.78 67.69 −99.24 −1.96 USERUSER x y z vdW Elec q RMS ATOM 1 C2 URI 1 −5.108 −10.329 −2.823 −0.24+0.23 +0.296 3.932 ATOM 2 N3 URI 1 −4.899 −11.530 −2.193 −0.12 −0.17−0.292 3.932 ATOM 3 C4 URI 1 −4.652 −11.715 −0.831 −0.10 +0.13 +0.3463.932 ATOM 4 C5 URI 1 −4.609 −10.509 −0.065 −0.07 +0.00 +0.000 3.932ATOM 5 C6 URI 1 −4.818 −9.331 −0.672 −0.10 −0.01 −0.050 3.932 ATOM 6 N1URI 1 −5.049 −9.211 −2.038 −0.12 +0.02 +0.039 3.932 ATOM 7 O8 URI 1−4.478 −12.863 −0.424 +0.20 −0.14 −0.396 3.932 ATOM 8 O7 URI 1 −5.325−10.262 −4.034 +0.14 −0.49 −0.396 3.932 ATOM 9 H3 URI 1 −4.926 −12.353−2.766 +0.10 +0.25 +0.393 3.932 ATOM 10 C9 URI 1 −5.248 −7.893 −2.651−0.31 +0.10 +0.174 3.932 ATOM 11 O14 URI 1 −4.066 −7.147 −2.391 +0.13−0.07 −0.227 3.932 ATOM 12 C13 URI 1 −4.365 −5.728 −2.482 −0.37 +0.01+0.113 3.932 ATOM 13 C16 URI 1 −3.677 −5.010 −1.320 −0.29 −0.01 +0.1133.932 ATOM 14 O17 URI 1 −2.310 −4.857 −1.653 +0.13 −0.02 −0.368 3.932ATOM 15 P18 URI 1 −1.066 −5.825 −1.594 −0.13 +0.25 +1.210 3.932 ATOM 16O19 URI 1 0.080 −5.060 −1.025 +0.19 −0.22 −0.850 3.932 ATOM 17 O20 URI 1−1.482 −7.091 −0.909 +0.18 −0.16 −0.850 3.932 ATOM 18 O21 URI 1 −0.897−5.959 −3.173 +0.15 −0.15 −0.510 3.932 ATOM 19 P22 URI 1 0.365 −6.227−4.119 −0.27 +0.42 +1.210 3.932 ATOM 20 O25 URI 1 1.454 −7.011 −3.484+0.03 −0.37 −0.850 3.932 ATOM 21 O24 URI 1 −0.305 −6.732 −5.344 +0.08−0.17 −0.850 3.932 ATOM 22 O23 URI 1 1.015 −4.768 −4.357 +0.09 −0.21−0.368 3.932 ATOM 23 O37 URI 1 2.098 −5.075 −5.206 −0.34 +0.14 +0.2273.932 ATOM 24 C45 URI 1 3.430 −4.476 −4.657 −0.45 +0.21 +0.211 3.932ATOM 25 N41 URI 1 3.629 −4.920 −3.250 −0.30 −0.63 −0.650 3.932 ATOM 26H41 URI 1 3.060 −4.431 −2.560 +0.09 +0.35 +0.440 3.932 ATOM 27 C49 URI 14.419 −5.942 −2.904 −0.66 +0.52 +0.396 3.932 ATOM 28 O38 URI 1 5.110−6.579 −3.701 −0.28 −0.60 −0.396 3.932 ATOM 29 C50 URI 1 4.423 −6.300−1.421 −0.65 +0.00 +0.000 3.932 ATOM 30 C44 URI 1 3.429 −2.923 −4.811−0.50 +0.12 +0.113 3.932 ATOM 31 O47 URI 1 4.711 −2.394 −4.488 −0.13−0.72 −0.537 3.932 ATOM 32 H47 URI 1 4.825 −1.563 −4.995 +0.05 +0.63+0.424 3.932 ATOM 33 C43 URI 1 3.064 −2.468 −6.247 −0.59 +0.14 +0.1133.932 ATOM 34 O48 URI 1 2.938 −1.051 −6.263 −0.15 −0.78 −0.537 3.932ATOM 35 H48 URI 1 3.859 −0.721 −6.264 +0.02 +0.58 +0.424 3.932 ATOM 36C46 URI 1 1.744 −3.137 −6.721 −0.53 +0.09 +0.113 3.932 ATOM 37 C42 URI 11.406 −2.848 −8.193 −0.71 +0.07 +0.113 3.932 ATOM 38 O39 URI 1 0.527−1.732 −8.274 −0.36 −0.46 −0.537 3.932 ATOM 39 H39 URI 1 −0.194 −1.962−8.904 +0.03 +0.26 +0.424 3.932 ATOM 40 O40 URI 1 1.839 −4.583 −6.555+0.04 −0.11 −0.227 3.932 ATOM 41 C12 URI 1 −5.889 −5.628 −2.430 −0.60+0.00 +0.113 3.932 ATOM 42 O15 URI 1 −6.403 −5.419 −3.749 −0.20 +0.05−0.537 3.932 ATOM 43 H15 URI 1 −5.617 −5.321 −4.317 +0.07 −0.02 +0.4243.932 ATOM 44 C10 URI 1 −6.335 −7.042 −1.990 −0.43 +0.03 +0.113 3.932ATOM 45 O11 URI 1 −7.598 −7.339 −2.537 −0.06 −0.19 −0.537 3.932 ATOM 46H11 URI 1 −7.936 −8.076 −1.987 +0.07 +0.15 +0.424 3.932 TER ENDMDL MODEL4 USER Run = 4 USER Cluster Rank = 26 USER Number of conformations inthis cluster = 1 USER USER RMSD from reference structure = 3.496 A USERUSER Estimated Free Energy of Binding = −6.12 kcal/mol [= (1) + (3)]USER Estimated Inhibition Constant, Ki = +3.26e−05 [Temperature = 298.15K] USER USER Final Docked Energy = −8.06 kcal/mol [= (1) + (2)] USERUSER (1) Final Intermolecular Energy = −10.79 kcal/mol USER (2) FinalInternal Energy of Ligand = +2.73 kcal/mol USER (3) Torsional FreeEnergy = +4.67 kcal/mol USER USER USER DPF = doublecheck.dpf USER NEWDPFmove doublecheck.pdbq USER NEWDPF about 1.052000 −3.904000 −4.439000USER NEWDPF tran0 5.777373 −3.742958 −5.614121 USER NEWDPF quat0−0.373944 −0.595390 −0.711110 44.815710 USER NEWDPF ndihe 15 USER NEWDPFdihe0 −178.30 −166.94 179.64 −105.88 −141.16 −145.33 −72.12 39.48 2.46−2.12 −12.15 −151.19 −82.48 78.87 −3.97 USER USER x y z vdW Elec q RMSATOM 1 C2 URI 1 −0.040 −9.615 −7.191 −0.71 +0.20 +0.296 3.496 ATOM 2 N3URI 1 −0.889 −10.361 −6.413 −0.39 −0.21 −0.292 3.496 ATOM 3 C4 URI 1−1.352 −10.025 −5.140 −0.44 +0.22 +0.346 3.496 ATOM 4 C5 URI 1 −0.856−8.783 −4.636 −0.31 +0.00 +0.000 3.496 ATOM 5 C6 URI 1 −0.030 −8.044−5.391 −0.39 −0.02 −0.050 3.496 ATOM 6 N1 URI 1 0.404 −8.440 −6.652−0.36 +0.02 +0.039 3.496 ATOM 7 O8 URI 1 −2.107 −10.813 −4.570 −0.05−0.30 −0.396 3.496 ATOM 8 O7 URI 1 0.312 −9.991 −8.310 −0.24 −0.36−0.396 3.496 ATOM 9 H3 URI 1 −1.207 −11.233 −6.798 +0.06 +0.32 +0.3933.496 ATOM 10 C9 URI 1 1.327 −7.600 −7.425 −0.48 +0.08 +0.174 3.496 ATOM11 O14 URI 1 2.483 −7.425 −6.614 +0.03 −0.13 −0.227 3.496 ATOM 12 C13URI 1 3.190 −6.230 −7.041 −0.44 +0.09 +0.113 3.496 ATOM 13 C16 URI 13.631 −5.455 −5.798 −0.52 +0.11 +0.113 3.496 ATOM 14 O17 URI 1 2.752−4.357 −5.638 +0.07 −0.31 −0.368 3.496 ATOM 15 P18 URI 1 1.913 −3.811−4.418 −0.31 +1.06 +1.210 3.496 ATOM 16 O19 URI 1 2.776 −2.863 −3.659+0.05 −0.75 −0.850 3.496 ATOM 17 O20 URI 1 0.597 −3.315 −4.933 −0.26−1.40 −0.850 3.496 ATOM 18 O21 URI 1 1.832 −5.205 −3.648 +0.12 −0.30−0.510 3.496 ATOM 19 P22 URI 1 1.910 −5.606 −2.102 −0.30 +0.60 +1.2103.496 ATOM 20 O25 URI 1 1.628 −7.036 −1.822 −0.01 −0.29 −0.850 3.496ATOM 21 O24 URI 1 3.218 −5.013 −1.724 +0.00 −0.66 −0.850 3.496 ATOM 22O23 URI 1 0.681 −4.819 −1.411 +0.18 −0.13 −0.368 3.496 ATOM 23 C37 URI 11.358 −3.839 −0.658 −0.17 +0.07 +0.227 3.496 ATOM 24 C45 URI 1 1.002−3.950 0.857 −0.11 +0.03 +0.211 3.496 ATOM 25 N41 URI 1 1.253 −5.3411.324 −0.07 −0.13 −0.650 3.496 ATOM 26 H41 URI 1 0.430 −5.944 1.341+0.11 +0.06 +0.440 3.496 ATOM 27 C49 URI 1 2.469 −5.813 1.614 −0.26+0.12 +0.396 3.496 ATOM 28 O38 URI 1 3.496 −5.133 1.589 +0.07 −0.18−0.396 3.496 ATOM 29 C50 URI 1 2.531 −7.291 1.990 −0.33 +0.00 +0.0003.496 ATOM 30 C44 URI 1 −0.465 −3.480 1.104 −0.11 −0.01 +0.113 3.496ATOM 31 O47 URI 1 −0.730 −3.401 2.502 +0.18 +0.09 −0.537 3.496 ATOM 32H47 URI 1 −1.571 −2.910 2.617 +0.10 −0.15 +0.424 3.496 ATOM 33 C43 URI 1−0.760 −2.094 0.475 −0.22 −0.02 +0.113 3.496 ATOM 34 O48 URI 1 −2.147−1.812 0.614 −0.01 +0.29 −0.537 3.496 ATOM 35 H48 URI 1 −2.457 −1.637−0.297 −0.21 −0.27 +0.424 3.496 ATOM 36 C46 URI 1 −0.347 −2.067 −1.022−0.25 +0.02 +0.113 3.496 ATOM 37 C42 URI 1 −0.470 −0.676 −1.665 −0.37+0.04 +0.113 3.496 ATOM 38 O39 URI 1 −1.788 −0.494 −2.168 −0.02 −0.05−0.537 3.496 ATOM 39 H39 URI 1 −2.298 −1.316 −1.982 −0.21 −0.16 +0.4243.496 ATOM 40 O40 URI 1 1.038 −2.506 −1.157 +0.15 −0.08 −0.227 3.496ATOM 41 C12 URI 1 2.197 −5.456 −7.908 −0.59 +0.06 +0.113 3.496 ATOM 42O15 URI 1 2.508 −5.655 −9.291 −0.16 −0.40 −0.537 3.496 ATOM 43 H15 URI 11.776 −5.234 −9.780 +0.04 +0.25 +0.424 3.496 ATOM 44 C10 URI 1 0.848−6.163 −7.642 −0.43 +0.02 +0.113 3.496 ATOM 45 O11 URI 1 0.029 −6.081−8.785 −0.11 −0.05 −0.537 3.496 ATOM 46 H11 URI 1 −0.744 −5.553 −8.494−0.27 −0.25 +0.424 3.496 TER ENDMDL MODEL 29 USER Run = 29 USER ClusterRank = 27 USER Number of conformations in this cluster = 1 USER USERRMSD from reference structure = 3.818 A USER USER Estimated Free Energyof Binding = −3.91 kcal/mol [= (1) + (3)] USER Estimated InhibitionConstant, Ki = +0.00 [Temperature = 298.15 K] USER USER Final DockedEnergy = −8.05 kcal/mol [= (1) + (2)] USER USER (1) Final IntermolecularEnergy = −8.58 kcal/mol USER (2) Final Internal Energy of Ligand = +0.53kcal/mol USER (3) Torsional Free Energy = +4.67 kcal/mol USER USER USERDPF = doublecheck.dpf USER NEWDPF move doublecheck.pdbq USER NEWDPFabout 1.052000 −3.904000 −4.439000 USER NEWDPF tran0 2.734475 −4.604975−0.879625 USER NEWDPF quat0 0.287351 0.567231 −0.771802 23.111460 USERNEWDPF ndihe 15 USER NEWDPF dihe0 172.70 36.53 −80.43 −87.68 180.00180.00 −8.03 35.40 −32.96 −114.27 −14.17 160.07 −98.17 −68.13 −4.02 USERUSER x y z vdW Elec q RMS ATOM 1 C2 URI 1 −2.471 −11.029 −2.443 −0.30+0.15 +0.296 3.818 ATOM 2 N3 URI 1 −2.642 −12.281 −1.908 −0.19 −0.15−0.292 3.818 ATOM 3 C4 URI 1 −2.284 −12.684 −0.620 −0.32 +0.16 +0.3463.818 ATOM 4 C5 URI 1 −1.672 −11.664 0.173 −0.29 +0.00 +0.000 3.818 ATOM5 C6 URI 1 −1.505 −10.436 −0.340 −0.18 −0.02 −0.050 3.818 ATOM 6 N1 URI1 −1.875 −10.099 −1.638 −0.19 +0.02 +0.039 3.818 ATOM 7 O8 URI 1 −2.500−13.851 −0.296 +0.10 −0.20 −0.396 3.818 ATOM 8 O7 URI 1 −2.824 −10.763−3.593 +0.06 −0.26 −0.396 3.818 ATOM 9 H3 URI 1 −3.065 −12.973 −2.500+0.10 +0.23 +0.393 3.818 ATOM 10 C9 URI 1 −1.648 −8.744 −2.153 −0.25+0.06 +0.174 3.818 ATOM 11 O14 URI 1 −0.252 −8.499 −2.032 +0.03 −0.07−0.227 3.818 ATOM 12 C13 URI 1 −0.019 −7.064 −2.013 −0.26 +0.03 +0.1133.818 ATOM 13 C16 URI 1 1.016 −6.754 −0.931 −0.31 +0.03 +0.113 3.818ATOM 14 O17 URI 1 2.213 −6.361 −1.575 +0.00 −0.17 −0.368 3.818 ATOM 15P18 URI 1 3.013 −5.002 −1.639 −0.37 +0.85 +1.210 3.818 ATOM 16 O19 URI 12.973 −4.386 −0.283 +0.08 −0.45 −0.850 3.818 ATOM 17 O20 URI 1 4.351−5.269 −2.257 −0.30 −1.21 −0.850 3.818 ATOM 18 O21 URI 1 1.982 −4.259−2.602 +0.12 −0.32 −0.510 3.818 ATOM 19 P22 URI 1 1.400 −2.771 −2.640−0.26 +0.98 +1.210 3.818 ATOM 20 O25 URI 1 2.425 −1.714 −2.830 +0.03−0.54 −0.850 3.818 ATOM 21 O24 URI 1 0.295 −2.926 −3.620 −0.07 −1.97−0.850 3.818 ATOM 22 O23 URI 1 0.838 −2.512 −1.148 +0.16 −0.13 −0.3683.818 ATOM 23 C37 URI 1 −0.293 −1.710 −1.406 −0.30 +0.07 +0.227 3.818ATOM 24 C45 URI 1 −0.239 −0.383 −0.588 −0.32 −0.01 +0.211 3.818 ATOM 25N41 URI 1 1.055 0.306 −0.849 −0.19 −0.01 −0.650 3.818 ATOM 26 H41 URI 11.846 −0.314 −1.022 +0.10 +0.04 +0.440 3.818 ATOM 27 C49 URI 1 1.1751.634 −0.948 −0.48 −0.05 +0.396 3.818 ATOM 28 O38 URI 1 0.248 2.426−0.770 −0.05 +0.12 −0.396 3.818 ATOM 29 C50 URI 1 2.567 2.146 −1.308−0.49 +0.00 +0.000 3.818 ATOM 30 C44 URI 1 −0.480 −0.670 0.927 −0.27−0.04 +0.113 3.818 ATOM 31 O47 URI 1 −0.618 0.552 1.646 +0.05 +0.39−0.537 3.818 ATOM 32 H47 URI 1 −1.105 0.355 2.474 −0.09 −0.57 +0.4243.818 ATOM 33 C43 URI 1 −1.748 −1.526 1.175 −0.41 −0.06 +0.113 3.818ATOM 34 O48 URI 1 −1.810 −1.866 2.555 +0.00 +0.36 −0.537 3.818 ATOM 35H48 URI 1 −2.158 −1.064 2.993 −0.23 −0.55 +0.424 3.818 ATOM 36 C46 URI 1−1.731 −2.809 0.299 −0.27 −0.03 +0.113 3.818 ATOM 37 C42 URI 1 −3.031−3.624 0.383 −0.25 −0.05 +0.113 3.818 ATOM 38 O39 URI 1 −2.742 −4.9460.824 +0.16 +0.07 −0.537 3.818 ATOM 39 H39 URI 1 −2.944 −4.994 1.786+0.11 −0.07 +0.424 3.818 ATOM 40 O40 URI 1 −1.515 −2.446 −1.098 +0.07+0.01 −0.227 3.818 ATOM 41 C12 URI 1 −1.382 −6.432 −1.735 −0.14 +0.02+0.113 3.818 ATOM 42 O15 URI 1 −1.936 −5.927 −2.954 +0.14 −0.13 −0.5373.818 ATOM 43 H15 URI 1 −2.703 −5.388 −2.683 +0.11 +0.06 +0.424 3.818ATOM 44 C10 URI 1 −2.260 −7.629 −1.302 −0.13 +0.02 +0.113 3.818 ATOM 45O11 URI 1 −3.600 −7.401 −1.674 +0.18 −0.12 −0.537 3.818 ATOM 46 H11 URI1 −4.122 −7.949 −1.052 +0.11 +0.09 +0.424 3.818 TER ENDMDL MODEL 13 USERRun = 13 USER Cluster Rank = 28 USER Number of conformations in thiscluster = 1 USER USER RMSD from reference structure = 3.887 A USER USEREstimated Free Energy of Binding = −5.65 kcal/mol [= (1) + (3)] USEREstimated Inhibition Constant, Ki = +7.17e−05 [Temperature = 298.15 K ]USER USER Final Docked Energy = −7.94 kcal/mol [= (1) + (2)] USER USER(1) Final Intermolecular Energy = −10.32 kcal/mol USER (2) FinalInternal Energy of Ligand = +2.38 kcal/mol USER (3) Torsional FreeEnergy = +4.67 kcal/mol USER USER USER DPF = doublecheck.dpf USER NEWDPFmove doublecheck.pdbq USER NEWDPF about 1.052000 −3.904000 −4.439000USER NEWDPF tran0 −0.279451 −2.553801 −5.404457 USER NEWDPF quat00.788751 0.240877 −0.565553 −115.411093 USER NEWDPF ndihe 15 USER NEWDPFdihe0 −81.13 −130.23 −94.40 −104.04 −73.67 −177.63 11.61 −28.82 −2.60−162.39 −26.87 39.07 −5.92 −15.10 29.49 USER USER x y z vdW Elec q RMSATOM 1 C2 URI 1 1.801 −2.704 2.748 −0.08 +0.00 +0.296 3.887 ATOM 2 N3URI 1 1.551 −1.885 3.820 −0.04 +0.04 −0.292 3.887 ATOM 3 C4 URI 1 0.476−1.004 3.952 −0.19 −0.16 +0.346 3.887 ATOM 4 C5 URI 1 −0.413 −0.9792.834 −0.22 +0.00 +0.000 3.887 ATOM 5 C6 URI 1 −0.179 −1.780 1.783 −0.18+0.01 −0.050 3.887 ATOM 6 N1 URI 1 0.919 −2.630 1.707 −0.04 +0.00 +0.0393.887 ATOM 7 O8 URI 1 0.401 −0.331 4.980 +0.09 +0.24 −0.396 3.887 ATOM 8O7 URI 1 2.777 −3.456 2.721 +0.19 −0.07 −0.396 3.887 ATOM 9 H3 URI 12.205 −1.923 4.581 +0.12 −0.02 +0.393 3.887 ATOM 10 C9 URI 1 1.136−3.469 0.522 −0.12 +0.03 +0.174 3.887 ATOM 11 O14 URI 1 1.950 −2.709−0.362 +0.14 −0.06 −0.227 3.887 ATOM 12 C13 URI 1 1.782 −3.208 −1.717−0.23 +0.06 +0.113 3.887 ATOM 13 C16 URI 1 1.667 −2.014 −2.665 −0.34+0.09 +0.113 3.887 ATOM 14 O17 URI 1 1.902 −2.480 −3.980 −0.06 −0.43−0.368 3.887 ATOM 15 P18 URI 1 2.437 −1.790 −5.294 −0.63 +1.53 +1.2103.887 ATOM 16 O19 URI 1 1.297 −1.064 −5.923 −0.59 −1.82 −0.850 3.887ATOM 17 O20 URI 1 3.671 −1.013 −4.954 −0.18 −0.95 −0.850 3.887 ATOM 18O21 URI 1 2.714 −3.149 −6.082 +0.01 −0.52 −0.510 3.887 ATOM 19 P22 URI 12.258 −3.695 −7.514 −0.56 +0.90 +1.210 3.887 ATOM 20 O25 URI 1 1.665−2.665 −8.404 −0.17 −0.67 −0.850 3.887 ATOM 21 O24 URI 1 3.475 −4.435−7.933 −0.11 −0.91 −0.850 3.887 ATOM 22 O23 URI 1 1.032 −4.697 −7.199+0.24 +0.00 −0.368 3.887 ATOM 23 C37 URI 1 1.571 −5.938 −7.597 −0.53+0.08 +0.227 3.887 ATOM 24 C45 URI 1 0.653 −7.118 −7.151 −0.53 +0.06+0.211 3.887 ATOM 25 N41 URI 1 −0.732 −6.882 −7.644 −0.26 −0.04 −0.6503.887 ATOM 26 H41 URI 1 −0.911 −5.938 −7.988 −0.26 −0.28 +0.440 3.887ATOM 27 C49 URI 1 −1.659 −7.842 −7.727 −0.39 +0.17 +0.396 3.887 ATOM 28O38 URI 1 −1.487 −9.001 −7.346 −0.01 −0.22 −0.396 3.887 ATOM 29 C50 URI1 −2.991 −7.422 −8.342 −0.68 +0.00 +0.000 3.887 ATOM 30 C44 URI 1 0.723−7.303 −5.603 −0.42 +0.04 +0.113 3.887 ATOM 31 O47 URI 1 0.039 −8.492−5.216 +0.03 −0.26 −0.537 3.887 ATOM 32 H47 URI 1 −0.870 −8.237 −4.950+0.10 +0.18 +0.424 3.887 ATOM 33 C43 URI 1 2.180 −7.390 −5.080 −0.49+0.06 +0.113 3.887 ATOM 34 O48 URI 1 2.158 −7.406 −3.658 +0.04 −0.27−0.537 3.887 ATOM 35 H48 URI 1 2.167 −6.463 −3.400 +0.09 +0.23 +0.4243.887 ATOM 36 C46 URI 1 3.026 −6.194 −5.598 −0.50 +0.08 +0.113 3.887ATOM 37 C42 URI 1 4.518 −6.302 −5.243 −0.62 +0.13 +0.113 3.887 ATOM 38O39 URI 1 4.903 −5.187 −4.446 −0.16 −0.76 −0.537 3.887 ATOM 39 H39 URI 14.700 −5.403 −3.507 +0.04 +0.60 +0.424 3.887 ATOM 40 O40 URI 1 2.913−6.105 −7.050 −0.01 −0.16 −0.227 3.887 ATOM 41 C12 URI 1 0.519 −4.068−1.680 −0.16 +0.05 +0.113 3.887 ATOM 42 O15 URI 1 0.880 −5.453 −1.637+0.15 −0.19 −0.537 3.887 ATOM 43 H15 URI 1 0.037 −5.932 −1.530 +0.11+0.12 +0.424 3.887 ATOM 44 C10 URI 1 −0.120 −3.725 −0.315 −0.13 +0.02+0.113 3.887 ATOM 45 O11 URI 1 −0.826 −4.840 0.179 +0.20 −0.04 −0.5373.887 ATOM 46 H11 URI 1 −1.381 −5.130 −0.574 +0.11 +0.04 +0.424 3.887TER ENDMDL MODEL 16 USER Run = 16 USER Cluster Rank = 29 USER Number ofconformations in this cluster = 1 USER USER RMSD from referencestructure = 2.612 A USER USER Estimated Free Energy of Binding = −5.13kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+1.74e−04 [Temperature = 298.15 K] USER USER Final Docked Energy = −7.90kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy = −9.80kcal/mol USER (2) Final Internal Energy of Ligand = +1.89 kcal/mol USER(3) Torsional Free Energy = +4.67 kcal/mol USER USER USER DPF =doublecheck.dpf USER NEWDPF move doublecheck.pdbq USER NEWDPF about1.052000 −3.904000 −4.439000 USER NEWDPF tran0 1.462267 −4.497147−3.154757 USER NEWDPF quat0 0.633712 −0.479467 −0.607059 7.115815 USERNEWDPF ndihe 15 USER NEWDPF dihe0 52.94 102.11 −92.55 −23.69 19.25−157.53 1.84 16.21 25.14 −121.40 136.29 −178.65 85.65 −16.37 −39.64 USERUSER x y z vdW Elec q RMS ATOM 1 C2 URI 1 −1.580 −11.967 −5.555 −0.61+0.24 +0.296 2.612 ATOM 2 N3 URI 1 −1.633 −13.213 −4.982 −0.40 −0.20−0.292 2.612 ATOM 3 C4 URI 1 −1.593 −13.496 −3.616 −0.64 +0.24 +0.3462.612 ATOM 4 C5 URI 1 −1.470 −12.347 −2.774 −0.54 +0.00 +0.000 2.612ATOM 5 C6 URI 1 −1.422 −11.125 −3.325 −0.32 −0.03 −0.050 2.612 ATOM 6 N1URI 1 −1.456 −10.909 −4.698 −0.31 +0.03 +0.039 2.612 ATOM 7 O8 URI 1−1.644 −14.674 −3.265 −0.12 −0.32 −0.396 2.612 ATOM 8 O7 URI 1 −1.627−11.813 −6.776 −0.24 −0.29 −0.396 2.612 ATOM 9 H3 URI 1 −1.707 −13.996−5.607 −0.27 +0.12 +0.393 2.612 ATOM 10 C9 URI 1 −1.379 −9.549 −5.245−0.42 +0.10 +0.174 2.612 ATOM 11 O14 URI 1 −0.772 −8.747 −4.239 +0.08−0.11 −0.227 2.612 ATOM 12 C13 URI 1 −1.124 −7.355 −4.460 −0.29 +0.04+0.113 2.612 ATOM 13 C16 URI 1 −1.474 −6.722 −3.112 −0.20 +0.03 +0.1132.612 ATOM 14 O17 URI 1 −1.395 −5.317 −3.260 +0.11 −0.10 −0.368 2.612ATOM 15 P18 URI 1 −0.218 −4.329 −3.616 −0.22 +0.87 +1.210 2.612 ATOM 16O19 URI 1 0.284 −4.687 −4.972 +0.06 −0.29 −0.850 2.612 ATOM 17 O20 URI 1−0.688 −2.926 −3.382 −0.13 −1.92 −0.850 2.612 ATOM 18 O21 URI 1 0.787−4.877 −2.505 +0.16 −0.24 −0.510 2.612 ATOM 19 P22 URI 1 0.808 −4.785−0.909 −0.13 +0.37 +1.210 2.612 ATOM 20 O25 URI 1 −0.434 −5.260 −0.249+0.20 −0.13 −0.850 2.612 ATOM 21 O24 URI 1 2.110 −5.431 −0.608 +0.10−0.36 −0.850 2.612 ATOM 22 O23 URI 1 0.843 −3.202 −0.590 +0.18 −0.09−0.368 2.612 ATOM 23 C37 URI 1 2.227 −2.935 −0.628 −0.19 +0.07 +0.2272.612 ATOM 24 C45 URI 1 2.618 −1.847 0.419 −0.19 +0.02 +0.211 2.612 ATOM25 N41 URI 1 2.124 −2.253 1.763 −0.06 −0.03 −0.650 2.612 ATOM 26 H41 URI1 1.345 −2.912 1.755 +0.11 +0.02 +0.440 2.612 ATOM 27 C49 URI 1 2.700−1.870 2.907 −0.10 +0.01 +0.396 2.612 ATOM 28 O38 URI 1 3.655 −1.0952.972 +0.18 −0.02 −0.396 2.612 ATOM 29 C50 URI 1 2.101 −2.463 4.179−0.06 +0.00 +0.000 2.612 ATOM 30 C44 URI 1 2.086 −0.450 −0.028 −0.24+0.00 +0.113 2.612 ATOM 31 O47 URI 1 2.600 0.571 0.823 +0.13 +0.07−0.537 2.612 ATOM 32 H47 URI 1 3.528 0.338 1.037 +0.10 −0.03 +0.4242.612 ATOM 33 C43 URI 1 2.475 −0.105 −1.489 −0.39 +0.01 +0.113 2.612ATOM 34 O48 URI 1 1.828 1.105 −1.863 −0.05 +0.00 −0.537 2.612 ATOM 35H48 URI 1 2.469 1.558 −2.447 −0.11 −0.08 +0.424 2.612 ATOM 36 C46 URI 12.076 −1.256 −2.454 −0.40 +0.06 +0.113 2.612 ATOM 37 C42 URI 1 2.571−1.045 −3.894 −0.61 +0.10 +0.113 2.612 ATOM 38 O39 URI 1 1.511 −0.541−4.698 −0.48 −0.92 −0.537 2.612 ATOM 39 H39 URI 1 1.514 0.440 −4.620−0.08 +0.60 +0.424 2.612 ATOM 40 O40 URI 1 2.625 −2.517 −1.967 +0.19−0.11 −0.227 2.612 ATOM 41 C12 URI 1 −2.303 −7.381 −5.432 −0.36 +0.07+0.113 2.612 ATOM 42 O15 URI 1 −1.847 −7.064 −6.751 −0.15 −0.17 −0.5372.612 ATOM 43 H15 URI 1 −2.144 −6.149 −6.910 −0.13 −0.09 +0.424 2.612ATOM 44 C10 URI 1 −2.733 −8.866 −5.447 −0.39 +0.08 +0.113 2.612 ATOM 45O11 URI 1 −3.272 −9.197 −6.706 −0.12 −0.45 −0.537 2.612 ATOM 46 H11 URI1 −2.660 −8.784 −7.350 +0.08 +0.29 +0.424 2.612 TER ENDMDL MODEL 22 USERRun = 22 USER Cluster Rank = 30 USER Number of conformations in thiscluster = 1 USER USER RMSD from reference structure = 4.982 A USER USEREstimated Free Energy of Binding = −5.13 kcal/mol [= (1) + (3)] USEREstimated Inhibition Constant, Ki = +1.73e−04 [Temperature = 298.15 K]USER USER Final Docked Energy = −7.81 kcal/mol [= (1) + (2)] USER USER(1) Final Intermolecular Energy = −9.80 kcal/mol USER (2) Final InternalEnergy of Ligand = +1.99 kcal/mol USER (3) Torsional Free Energy = +4.67kcal/mol USER USER USER DPF = doublecheck.dpf USER NEWDPF movedoublecheck.pdbq USER NEWDPF about 1.052000 −3.904000 −4.439000 USERNEWDPF tran0 −0.485394 −5.438017 −4.745988 USER NEWDPF quat0 0.4139620.905599 −0.092341 −69.691357 USER NEWDPF ndihe 15 USER NEWDPF dihe0−179.68 107.35 129.95 −180.00 −150.73 −179.67 −35.05 −7.92 13.45 −179.85−18.23 25.20 −174.20 −127.80 −25.01 USER USER x y z vdW Elec q RMS ATOM1 C2 URI 1 −1.487 −13.758 −3.978 −0.69 +0.22 +0.296 4.982 ATOM 2 N3 URI1 −2.226 −14.565 −3.150 −0.33 −0.22 −0.292 4.982 ATOM 3 C4 URI 1 −3.394−14.207 −2.475 −0.30 +0.20 +0.346 4.982 ATOM 4 C5 URI 1 −3.813 −12.858−2.687 −0.26 +0.00 +0.000 4.982 ATOM 5 C6 URI 1 −3.100 −12.062 −3.499−0.26 −0.04 −0.050 4.982 ATOM 6 N1 URI 1 −1.936 −12.476 −4.136 −0.36+0.03 +0.039 4.982 ATOM 7 O8 URI 1 −3.934 −15.052 −1.762 +0.14 −0.18−0.396 4.982 ATOM 8 O7 URI 1 −0.468 −14.164 −4.538 −0.38 −0.33 −0.3964.982 ATOM 9 H3 URI 1 −1.893 −15.503 −3.018 +0.07 +0.33 +0.393 4.982ATOM 10 C9 URI 1 −1.184 −11.555 −4.996 −0.57 +0.13 +0.174 4.982 ATOM 11O14 URI 1 −1.276 −10.273 −4.386 +0.03 −0.14 −0.227 4.982 ATOM 12 C13 URI1 −1.036 −9.248 −5.387 −0.42 +0.06 +0.113 4.982 ATOM 13 C16 URI 1 −2.056−8.126 −5.189 −0.35 +0.06 +0.113 4.982 ATOM 14 O17 URI 1 −2.037 −7.759−3.822 +0.13 −0.15 −0.368 4.982 ATOM 15 P18 URI 1 −0.885 −7.625 −2.752−0.25 +0.38 +1.210 4.982 ATOM 16 O19 URI 1 −0.820 −8.905 −1.991 +0.04−0.28 −0.850 4.982 ATOM 17 O20 URI 1 0.355 −7.150 −3.446 +0.07 −0.31−0.850 4.982 ATOM 18 O21 URI 1 −1.614 −6.510 −1.876 +0.18 −0.11 −0.5104.982 ATOM 19 P22 URI 1 −1.821 −6.319 −0.302 −0.09 +0.13 +1.210 4.982ATOM 20 O25 URI 1 −1.310 −7.440 0.526 +0.18 −0.12 −0.850 4.982 ATOM 21O24 URI 1 −1.289 −4.946 −0.114 +0.19 −0.05 −0.850 4.982 ATOM 22 O23 URI1 −3.421 −6.370 −0.091 +0.19 −0.01 −0.368 4.982 ATOM 23 C37 URI 1 −3.743−4.998 −0.027 −0.25 −0.04 +0.227 4.982 ATOM 24 C45 URI 1 −5.215 −4.7880.446 −0.41 −0.08 +0.211 4.982 ATOM 25 N41 URI 1 −5.430 −5.513 1.729−0.17 +0.17 −0.650 4.982 ATOM 26 H41 URI 1 −5.274 −6.520 1.686 +0.11−0.05 +0.440 4.982 ATOM 27 C49 URI 1 −5.715 −4.900 2.883 −0.49 −0.11+0.396 4.982 ATOM 28 O38 URI 1 −5.892 −3.686 2.993 −0.24 +0.18 −0.3964.982 ATOM 29 C50 URI 1 −5.813 −5.808 4.105 −0.30 +0.00 +0.000 4.982ATOM 30 C44 URI 1 −6.211 −5.223 −0.673 −0.53 −0.03 +0.113 4.982 ATOM 31O47 URI 1 −7.542 −4.858 −0.320 −0.16 +0.31 −0.537 4.982 ATOM 32 H47 URI1 −8.094 −4.931 −1.127 −0.22 −0.33 +0.424 4.982 ATOM 33 C43 URI 1 −5.880−4.582 −2.045 −0.65 −0.03 +0.113 4.982 ATOM 34 O48 URI 1 −6.735 −5.144−3.034 −0.25 +0.13 −0.537 4.982 ATOM 35 H48 URI 1 −6.850 −4.433 −3.695−0.24 −0.19 +0.424 4.982 ATOM 36 C46 URI 1 −4.390 −4.815 −2.420 −0.48−0.01 +0.113 4.982 ATOM 37 C42 URI 1 −3.957 −4.074 −3.695 −0.53 +0.00+0.113 4.982 ATOM 38 O39 URI 1 −3.468 −5.009 −4.651 −0.01 −0.08 −0.5374.982 ATOM 39 H39 URI 1 −2.808 −5.583 −4.200 +0.08 +0.09 +0.424 4.982ATOM 40 O40 URI 1 −3.534 −4.369 −1.326 +0.08 +0.05 −0.227 4.982 ATOM 41C12 URI 1 −1.177 −9.953 −6.735 −0.60 +0.07 +0.113 4.982 ATOM 42 O15 URI1 0.121 −10.225 −7.275 −0.30 −0.44 −0.537 4.982 ATOM 43 H15 URI 1 0.298−11.159 −7.055 +0.02 +0.58 +0.424 4.982 ATOM 44 C10 URI 1 −1.810 −11.316−6.373 −0.62 +0.09 +0.113 4.982 ATOM 45 O11 URI 1 −1.387 −12.301 −7.287+0.00 −0.33 −0.537 4.982 ATOM 46 H11 URI 1 −2.218 −12.696 −7.622 −0.24+0.07 +0.424 4.982 TER ENDMDL MODEL 17 USER Run = 17 USER Cluster Rank =31 USER Number of conformations in this cluster = 1 USER USER RMSD fromreference structure = 3.099 A USER USER Estimated Free Energy of Binding= −6.05 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+3.68e−05 [Temperature = 298.15 K] USER USER Final Docked Energy = −7.81kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy =−10.72 kcal/mol USER (2) Final Internal Energy of Ligand = +2.91kcal/mol USER (3) Torsional Free Energy = +4.67 kcal/mol USER USER USERDPF = doublecheck.dPf USER NEWDPF move doublecheck.pdbq USER NEWDPFabout 1.052000 −3.904000 −4.439000 USER NEWDPF tran0 0.807588 −4.565979−1.554939 USER NEWDPF quat0 0.981366 0.148714 0.121673 21.768899 USERNEWDPF ndihe 15 USER NEWDPF dihe0 114.99 35.53 175.70 59.08 91.17−171.09 −41.57 32.14 167.42 137.89 −64.19 −49.43 −5.37 7.19 −25.98 USERUSER x y z vdW Elec q RMS ATOM 1 C2 URI 1 −1.601 −11.413 −5.813 −0.61+0.24 +0.296 3.099 ATOM 2 N3 URI 1 −1.441 −12.764 −5.632 −0.38 −0.21−0.292 3.099 ATOM 3 C4 URI 1 −1.209 −13.412 −4.418 −0.75 +0.24 +0.3463.099 ATOM 4 C5 URI 1 −1.124 −12.543 −3.287 −0.61 +0.00 +0.000 3.099ATOM 5 C6 URI 1 −1.284 −11.222 −3.453 −0.29 −0.03 −0.050 3.099 ATOM 6 N1URI 1 −1.503 −10.634 −4.694 −0.28 +0.03 +0.039 3.099 ATOM 7 O8 URI 1−1.081 −14.636 −4.429 −0.43 −0.38 −0.396 3.099 ATOM 8 O7 URI 1 −1.808−10.929 −6.926 −0.15 −0.29 −0.396 3.099 ATOM 9 H3 URI 1 −1.497 −13.340−6.452 −0.19 +0.04 +0.393 3.099 ATOM 10 C9 URI 1 −1.649 −9.179 −4.819−0.35 +0.10 +0.174 3.099 ATOM 11 O14 URI 1 −0.765 −8.605 −3.863 +0.08−0.10 −0.227 3.099 ATOM 12 C13 URI 1 −1.209 −7.257 −3.549 −0.24 +0.04+0.113 3.099 ATOM 13 C16 URI 1 −1.109 −7.051 −2.037 −0.18 +0.03 +0.1133.099 ATOM 14 O17 URI 1 −1.657 −5.782 −1.736 +0.18 −0.07 −0.368 3.099ATOM 15 P18 URI 1 −1.415 −4.747 −0.569 −0.13 +0.08 +1.210 3.099 ATOM 16O19 URI 1 −2.472 −3.701 −0.662 +0.10 +0.20 −0.850 3.099 ATOM 17 O20 URI1 −1.279 −5.505 0.716 +0.20 −0.04 −0.850 3.099 ATOM 18 O21 URI 1 −0.041−4.180 −1.145 +0.18 −0.14 −0.510 3.099 ATOM 19 P22 URI 1 0.315 −2.988−2.149 −0.22 +0.86 +1.210 3.099 ATOM 20 O25 URI 1 −0.511 −2.955 −3.382−0.10 −1.94 −0.850 3.099 ATOM 21 O24 URI 1 0.319 −1.830 −1.220 +0.13−0.27 −0.850 3.099 ATOM 22 O23 URI 1 1.802 −3.329 −2.679 +0.11 −0.26−0.368 3.099 ATOM 23 C37 URI 1 1.628 −4.629 −3.196 −0.25 +0.14 +0.2273.099 ATOM 24 C45 URI 1 2.706 −5.606 −2.632 −0.40 +0.14 +0.211 3.099ATOM 25 N41 URI 1 2.697 −5.547 −1.144 −0.25 −0.37 −0.650 3.099 ATOM 26H41 URI 1 2.996 −4.657 −0.747 +0.09 +0.26 +0.440 3.099 ATOM 27 C49 URI 12.248 −6.540 −0.370 −0.41 +0.15 +0.396 3.099 ATOM 28 O38 URI 1 1.856−7.626 −0.800 +0.05 −0.08 −0.396 3.099 ATOM 29 C50 URI 1 2.238 −6.2561.129 −0.31 +0.00 +0.000 3.099 ATOM 30 C44 URI 1 4.103 −5.282 −3.246−0.57 +0.13 +0.113 3.099 ATOM 31 O47 URI 1 5.048 −6.285 −2.881 −0.48−0.94 −0.537 3.099 ATOM 32 H47 URI 1 5.143 −6.894 −3.643 +0.02 +0.65+0.424 3.099 ATOM 33 C43 URI 1 4.067 −5.190 −4.792 −0.57 +0.13 +0.1133.099 ATOM 34 O48 URI 1 5.336 −4.746 −5.257 +0.08 −1.02 −0.537 3.099ATOM 35 H48 URI 1 5.907 −5.539 −5.214 +0.11 +0.85 +0.424 3.099 ATOM 36C46 URI 1 2.947 −4.221 −5.263 −0.40 +0.10 +0.113 3.099 ATOM 37 C42 URI 12.755 −4.202 −6.788 −0.49 +0.10 +0.113 3.099 ATOM 38 O39 URI 1 3.133−2.930 −7.303 −0.08 −0.64 −0.537 3.099 ATOM 39 H39 URI 1 3.360 −2.351−6.540 +0.07 +0.55 +0.424 3.099 ATOM 40 O40 URI 1 1.678 −4.605 −4.653+0.10 −0.15 −0.227 3.099 ATOM 41 C12 URI 1 −2.643 −7.168 −4.071 −0.29+0.05 +0.113 3.099 ATOM 42 O15 URI 1 −2.659 −6.460 −5.315 −0.15 −0.30−0.537 3.099 ATOM 43 H15 URI 1 −1.842 −5.928 −5.317 −0.02 −0.01 +0.4243.099 ATOM 44 C10 URI 1 −3.012 −8.636 −4.383 −0.31 +0.07 +0.113 3.099ATOM 45 O11 URI 1 −3.929 −8.685 −5.452 −0.12 −0.61 −0.537 3.099 ATOM 46H11 URI 1 −3.446 −9.149 −6.167 +0.08 +0.39 +0.424 3.099 TER ENDMDL MODEL6 USER Run = 6 USER Cluster Rank = 32 USER Number of conformations inthis cluster = 1 USER USER RMSD from reference structure = 3.037 A USERUSER Estimated Free Energy of Binding = −5.88 kcal/mol [= (1) + (3)]USER Estimated Inhibition Constant, Ki = +4.89e−05 [Temperature = 298.15K] USER USER Final Docked Energy = −7.75 kcal/mol [= (1) + (2)] USERUSER (1) Final Intermolecular Energy = −10.55 kcal/mol USER (2) FinalInternal Energy of Ligand = +2.80 kcal/mol USER (3) Torsional FreeEnergy = +4.67 kcal/mol USER USER USER DPF = doublecheck.dpf USER NEWDPFmove doublecheck.pdbq USER NEWDPF about 1.052000 −3.904000 −4.439000USER NEWDPF tran0 5.209304 −5.097529 −5.554239 USER NEWDPF quat00.809619 −0.115982 0.575383 −127.490564 USER NEWDPF ndihe 15 USER NEWDPFdihe0 −103.43 4.76 139.10 52.38 −43.19 151.82 −94.84 −10.89 −43.30112.06 −94.73 −64.15 139.05 −77.82 36.39 USER USER x y z vdW Elec q RMSATOM 1 C2 URI 1 0.291 0.204 −1.250 −0.33 +0.03 +0.296 3.037 ATOM 2 N3URI 1 0.522 1.217 −0.354 −0.21 +0.06 −0.292 3.037 ATOM 3 C4 URI 1 1.6931.969 −0.242 −0.46 −0.08 +0.346 3.037 ATOM 4 C5 URI 1 2.725 1.602 −1.160−0.57 +0.00 +0.000 3.037 ATOM 5 C6 URI 1 2.507 0.615 −2.042 −0.51 +0.00−0.050 3.037 ATOM 6 N1 URI 1 1.319 −0.105 −2.097 −0.25 +0.01 +0.0393.037 ATOM 7 O8 URI 1 1.741 2.842 0.624 +0.01 +0.22 −0.396 3.037 ATOM 8O7 URI 1 −0.780 −0.404 −1.279 +0.01 −0.03 −0.396 3.037 ATOM 9 H3 URI 1−0.223 1.438 0.281 +0.10 −0.16 +0.393 3.037 ATOM 10 C9 URI 1 1.144−1.189 −3.070 −0.40 +0.19 +0.174 3.037 ATOM 11 O14 URI 1 1.416 −2.400−2.374 +0.08 −0.16 −0.227 3.037 ATOM 12 C13 URI 1 1.779 −3.432 −3.330−0.29 +0.10 +0.113 3.037 ATOM 13 C16 URI 1 2.973 −4.210 −2.776 −0.22+0.09 +0.113 3.037 ATOM 14 O17 URI 1 2.483 −5.414 −2.216 +0.06 −0.22−0.368 3.037 ATOM 15 P18 URI 1 1.033 −5.958 −1.915 −0.25 +0.45 +1.2103.037 ATOM 16 O19 URI 1 1.165 −7.355 −1.414 −0.02 −0.22 −0.850 3.037ATOM 17 O20 URI 1 0.321 −4.960 −1.054 +0.18 −0.24 −0.850 3.037 ATOM 18O21 URI 1 0.552 −5.972 −3.436 +0.12 −0.20 −0.510 3.037 ATOM 19 P22 URI 11.095 −6.709 −4.747 −0.35 +0.49 +1.210 3.037 ATOM 20 O25 URI 1 2.363−6.155 −5.284 +0.05 −0.51 −0.850 3.037 ATOM 21 O24 URI 1 1.019 −8.130−4.322 +0.42 −0.43 −0.850 3.037 ATOM 22 O23 URI 1 0.003 −6.372 −5.888+0.09 −0.02 −0.368 3.037 ATOM 23 C37 URI 1 0.175 −7.454 −6.775 −0.50+0.07 +0.227 3.037 ATOM 24 C45 URI 1 −0.651 −7.247 −8.082 −0.29 +0.05+0.211 3.037 ATOM 25 N41 URI 1 −0.311 −5.926 −8.678 −0.16 +0.06 −0.6503.037 ATOM 26 H41 URI 1 −1.094 −5.278 −8.764 −0.26 −0.25 +0.440 3.037ATOM 27 C49 URI 1 0.934 −5.560 −8.997 −0.68 +0.12 +0.396 3.037 ATOM 28O38 URI 1 1.917 −6.296 −8.892 −0.14 −0.25 −0.396 3.037 ATOM 29 C50 URI 11.091 −4.133 −9.514 −0.78 +0.00 +0.000 3.037 ATOM 30 C44 URI 1 −2.175−7.409 −7.789 −0.62 +0.05 +0.113 3.037 ATOM 31 O47 URI 1 −2.915 −7.408−9.007 −0.14 −0.30 −0.537 3.037 ATOM 32 H47 URI 1 −3.521 −6.638 −8.985−0.01 +0.36 +0.424 3.037 ATOM 33 C43 URI 1 −2.499 −8.718 −7.026 −0.56+0.08 +0.113 3.037 ATOM 34 O48 URI 1 −3.876 −8.714 −6.669 −0.19 −0.62−0.537 3.037 ATOM 35 H48 URI 1 −4.343 −8.454 −7.487 +0.05 +0.45 +0.4243.037 ATOM 36 C46 URI 1 −1.610 −8.855 −5.759 −0.41 +0.06 +0.113 3.037ATOM 37 C42 URI 1 −1.771 −10.204 −5.041 −0.44 +0.08 +0.113 3.037 ATOM 38O39 URI 1 −1.529 −10.039 −3.648 +0.06 −0.30 −0.537 3.037 ATOM 39 H39 URI1 −0.761 −9.432 −3.545 +0.08 +0.22 +0.424 3.037 ATOM 40 O40 URI 1 −0.206−8.704 −6.127 −0.01 −0.11 −0.227 3.037 ATOM 41 C12 URI 1 2.098 −2.691−4.628 −0.43 +0.13 +0.113 3.037 ATOM 42 O15 URI 1 0.992 −2.799 −5.530−0.33 −0.80 −0.537 3.037 ATOM 43 H15 URI 1 0.562 −3.645 −5.306 −0.03+0.39 +0.424 3.037 ATOM 44 C10 URI 1 2.184 −1.209 −4.194 −0.60 +0.13+0.113 3.037 ATOM 45 O11 URI 1 1.782 −0.374 −5.255 −0.22 −1.10 −0.5373.037 ATOM 46 H11 URI 1 1.854 −0.939 −6.052 +0.04 +0.83 +0.424 3.037 TERENDMDL MODEL 49 USER Run = 49 USER Cluster Rank = 33 USER Number ofconformations in this cluster = 1 USER USER RMSD from referencestructure = 4.285 A USER USER Estimated Free Energy of Binding = −3.95kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki = +0.00[Temperature = 298.15 K] USER USER Final Docked Energy = −7.72 kcal/mol[= (1) + (2)] USER USER (1) Final Intermolecular Energy = −8.61 kcal/molUSER (2) Final Internal Energy of Ligand = +0.89 kcal/mol USER (3)Torsional Free Energy = +4.67 kcal/mol USER USER USER DPF =doublecheck.dpf USER NEWDPF move doublecheck.pdbq USER NEWDPF about1.052000 −3.904000 −4.439000 USER NEWDPF tran0 −2.817486 −5.4920720.550288 USER NEWDPF quat0 0.541074 −0.176667 −0.822209 166.340355 USERNEWDPF ndihe 15 USER NEWDPF dihe0 −63.77 −134.96 18.43 −40.73 −163.72125.87 −40.71 0.82 −10.31 −109.79 −180.00 73.55 −84.35 −29.56 20.90 USERUSER x y z vdW Elec q RMS ATOM 1 C2 URI 1 −0.346 2.375 −1.127 −0.55−0.06 +0.296 4.285 ATOM 2 N3 URI 1 −0.997 3.540 −1.445 −0.47 +0.07−0.292 4.285 ATOM 3 C4 URI 1 −2.319 3.859 −1.132 −0.83 −0.10 +0.3464.285 ATOM 4 C5 URI 1 −3.026 2.836 −0.426 −0.76 +0.00 +0.000 4.285 ATOM5 C6 URI 1 −2.397 1.696 −0.107 −0.67 +0.02 −0.050 4.285 ATOM 6 N1 URI 1−1.077 1.434 −0.457 −0.32 −0.01 +0.039 4.285 ATOM 7 O8 URI 1 −2.7564.950 −1.498 −0.24 +0.09 −0.396 4.285 ATOM 8 O7 URI 1 0.830 2.183 −1.441−0.07 +0.06 −0.396 4.285 ATOM 9 H3 URI 1 −0.470 4.230 −1.950 +0.03 −0.06+0.393 4.285 ATOM 10 C9 URI 1 −0.446 0.158 −0.100 −0.35 −0.04 +0.1744.285 ATOM 11 O14 URI 1 −0.841 −0.777 −1.097 +0.02 −0.01 −0.227 4.285ATOM 12 C13 URI 1 −0.718 −2.124 −0.566 −0.25 +0.00 +0.113 4.285 ATOM 13C16 URI 1 −1.952 −2.926 −0.982 −0.03 −0.02 +0.113 4.285 ATOM 14 O17 URI1 −1.558 −4.276 −1.143 +0.14 −0.03 −0.368 4.285 ATOM 15 P18 URI 1 −2.103−5.639 −0.566 −0.11 +0.07 +1.210 4.285 ATOM 16 O19 URI 1 −2.314 −5.4620.899 +0.19 +0.03 −0.850 4.285 ATOM 17 O20 URI 1 −3.266 −6.077 −1.401+0.17 −0.07 −0.850 4.285 ATOM 18 O21 URI 1 −0.763 −6.465 −0.823 +0.17−0.10 −0.510 4.285 ATOM 19 P22 URI 1 0.433 −6.308 −1.873 −0.23 +0.37+1.210 4.285 ATOM 20 O25 URI 1 1.241 −5.074 −1.706 +0.15 −0.35 −0.8504.285 ATOM 21 O24 URI 1 1.075 −7.643 −1.768 +0.01 −0.22 −0.850 4.285ATOM 22 O23 URI 1 −0.298 −6.112 −3.300 +0.14 −0.12 −0.368 4.285 ATOM 23C37 URI 1 0.237 −7.183 −4.043 −0.31 +0.08 +0.227 4.285 ATOM 24 C45 URI 10.075 −6.940 −5.576 −0.35 +0.05 +0.211 4.285 ATOM 25 N41 URI 1 0.657−5.617 −5.931 −0.09 −0.05 −0.650 4.285 ATOM 26 H41 URI 1 0.175 −4.813−5.529 −0.19 −0.04 +0.440 4.285 ATOM 27 C49 URI 1 1.779 −5.472 −6.644−0.41 +0.17 +0.396 4.285 ATOM 28 O38 URI 1 2.410 −6.410 −7.133 −0.01−0.23 −0.396 4.285 ATOM 29 C50 URI 1 2.263 −4.037 −6.828 −0.48 +0.00+0.000 4.285 ATOM 30 C44 URI 1 −1.423 −7.077 −5.990 −0.38 +0.03 +0.1134.285 ATOM 31 O47 URI 1 −1.549 −7.043 −7.409 −0.09 −0.10 −0.537 4.285ATOM 32 H47 URI 1 −1.482 −6.106 −7.690 −0.24 −0.24 +0.424 4.285 ATOM 33C43 URI 1 −2.064 −8.392 −5.477 −0.37 +0.07 +0.113 4.285 ATOM 34 O48 URI1 −3.457 −8.368 −5.765 −0.20 −0.62 −0.537 4.285 ATOM 35 H48 URI 1 −3.869−7.991 −4.962 +0.08 +0.49 +0.424 4.285 ATOM 36 C46 URI 1 −1.827 −8.565−3.951 −0.27 +0.05 +0.113 4.285 ATOM 37 C42 URI 1 −2.303 −9.922 −3.409−0.29 +0.06 +0.113 4.285 ATOM 38 O39 URI 1 −2.128 −9.963 −1.997 +0.11−0.22 −0.537 4.285 ATOM 39 H39 URI 1 −2.149 −10.907 −1.717 +0.10 +0.19+0.424 4.285 ATOM 40 O40 URI 1 −0.404 −8.436 −3.658 +0.11 −0.10 −0.2274.285 ATOM 41 C12 URI 1 −0.596 −1.957 0.948 −0.21 −0.02 +0.113 4.285ATOM 42 O15 URI 1 0.773 −2.101 1.339 +0.19 +0.03 −0.537 4.285 ATOM 43H15 URI 1 0.779 −2.836 1.981 +0.12 −0.01 +0.424 4.285 ATOM 44 C10 URI 1−0.979 −0.478 1.186 −0.35 −0.06 +0.113 4.285 ATOM 45 O11 URI 1 −0.2910.022 2.308 +0.09 +0.40 −0.537 4.285 ATOM 46 H11 URI 1 −0.955 0.5672.779 −0.12 −0.66 +0.424 4.285 TER ENDMDL MODEL 26 USER Run = 26 USERCluster Rank = 34 USER Number of conformations in this cluster = 1 USERUSER RMSD from reference structure = 4.457 A USER USER Estimated FreeEnergy of Binding = −5.16 kcal/mol [= (1) + (3)] USER EstimatedInhibition Constant, Ki = +1.65e−04 [Temperature = 298.15 K] USER USERFinal Docked Energy = −7.72 kcal/mol [= (1) + (2)] USER USER (1) FinalIntermolecular Energy = −9.83 kcal/mol USER (2) Final Internal Energy ofLigand = +2.11 kcal/mol USER (3) Torsional Free Energy = +4.67 kcal/molUSER USER USER DPF = doublecheck.dpf USER NEWDPF move doublecheck.pdbqUSER NEWDPF about 1.052000 −3.904000 −4.439000 USER NEWDPF tran0−0.826106 −4.019805 1.292108 USER NEWDPF quat0 0.002668 −0.689388−0.724387 −158.242020 USER NEWDPF ndihe 15 USER NEWDPF dihe0 53.79−108.21 5.32 −21.14 161.37 −147.95 124.53 15.41 33.71 −172.82 −69.36167.93 40.34 −100.82 10.63 USER USER x y z vdW Elec q RMS ATOM 1 C2 URI1 3.297 −6.180 −5.718 −0.54 +0.24 +0.296 4.457 ATOM 2 N3 URI 1 3.720−5.502 −6.833 −0.34 −0.31 −0.292 4.457 ATOM 3 C4 URI 1 3.984 −4.133−6.916 −0.50 +0.50 +0.346 4.457 ATOM 4 C5 URI 1 3.765 −3.411 −5.702−0.55 +0.00 +0.000 4.457 ATOM 5 C6 URI 1 3.356 −4.067 −4.606 −0.43 −0.05−0.050 4.457 ATOM 6 N1 URI 1 3.099 −5.434 −4.590 −0.24 +0.03 +0.0394.457 ATOM 7 O8 URI 1 4.351 −3.677 −7.998 −0.31 −0.73 −0.396 4.457 ATOM8 O7 URI 1 3.094 −7.395 −5.738 −0.12 −0.25 −0.396 4.457 ATOM 9 H3 URI 13.852 −6.041 −7.669 +0.06 +0.39 +0.393 4.457 ATOM 10 C9 URI 1 2.632−6.095 −3.366 −0.41 +0.11 +0.174 4.457 ATOM 11 O14 URI 1 1.283 −5.684−3.179 +0.12 −0.11 −0.227 4.457 ATOM 12 C13 URI 1 0.923 −5.844 −1.780−0.23 +0.04 +0.113 4.457 ATOM 13 C16 URI 1 0.136 −4.611 −1.336 −0.14+0.03 +0.113 4.457 ATOM 14 O17 URI 1 −1.180 −4.732 −1.839 +0.16 −0.08−0.368 4.457 ATOM 15 P18 URI 1 −1.972 −3.998 −2.990 −0.36 +0.38 +1.2104.457 ATOM 16 O19 URI 1 −1.101 −3.974 −4.199 −0.20 −0.65 −0.850 4.457ATOM 17 O20 URI 1 −3.328 −4.623 −3.106 −0.02 −0.04 −0.850 4.457 ATOM 18O21 URI 1 −1.968 −2.564 −2.293 +0.00 −0.09 −0.510 4.457 ATOM 19 P22 URI1 −0.903 −1.372 −2.249 −0.39 +0.84 +1.210 4.457 ATOM 20 O25 URI 1 0.319−1.610 −3.057 −0.26 −1.57 −0.850 4.457 ATOM 21 O24 URI 1 −1.775 −0.206−2.537 +0.07 −0.21 −0.850 4.457 ATOM 22 O23 URI 1 −0.371 −1.353 −0.725+0.11 −0.02 −0.368 4.457 ATOM 23 C37 URI 1 −1.431 −0.701 −0.062 −0.43−0.08 +0.227 4.457 ATOM 24 C45 URI 1 −0.902 0.179 1.113 −0.38 −0.12+0.211 4.457 ATOM 25 N41 URI 1 0.146 1.106 0.603 −0.17 +0.25 −0.6504.457 ATOM 26 H41 URI 1 −0.173 2.058 0.421 +0.10 −0.23 +0.440 4.457 ATOM27 C49 URI 1 1.432 0.766 0.475 −0.25 −0.08 +0.396 4.457 ATOM 28 O38 URI1 1.872 −0.362 0.702 +0.16 +0.03 −0.396 4.457 ATOM 29 C50 URI 1 2.3681.882 0.020 −0.44 +0.00 +0.000 4.457 ATOM 30 C44 URI 1 −0.399 −0.7242.282 −0.25 −0.07 +0.113 4.457 ATOM 31 O47 URI 1 −0.093 0.071 3.424+0.13 +0.52 −0.537 4.457 ATOM 32 H47 URI 1 −0.775 0.773 3.488 −0.16−0.84 +0.424 4.457 ATOM 33 C43 URI 1 −1.442 −1.792 2.699 −0.33 −0.07+0.113 4.457 ATOM 34 O48 URI 1 −0.851 −2.662 3.657 +0.11 +0.17 −0.5374.457 ATOM 35 H48 URI 1 −0.142 −3.124 3.168 +0.11 −0.07 +0.424 4.457ATOM 36 C46 URI 1 −1.934 −2.598 1.464 −0.33 −0.05 +0.113 4.457 ATOM 37C42 URI 1 −3.081 −3.568 1.785 −0.31 −0.06 +0.113 4.457 ATOM 38 O39 URI 1−2.549 −4.835 2.156 +0.17 +0.08 −0.537 4.457 ATOM 39 H39 URI 1 −3.304−5.457 2.271 +0.11 −0.05 +0.424 4.457 ATOM 40 O40 URI 1 −2.396 −1.6770.431 +0.00 +0.14 −0.227 4.457 ATOM 41 C12 URI 1 2.247 −6.010 −1.035−0.38 +0.05 +0.113 4.457 ATOM 42 O15 URI 1 2.459 −7.392 −0.730 +0.02−0.15 −0.537 4.457 ATOM 43 H15 URI 1 2.234 −7.483 0.214 +0.05 +0.10+0.424 4.457 ATOM 44 C10 URI 1 3.311 −5.611 −2.083 −0.51 +0.09 +0.1134.457 ATOM 45 O11 URI 1 4.504 −6.325 −1.854 −0.51 −0.76 −0.537 4.457ATOM 46 H11 URI 1 5.143 −5.945 −2.491 +0.01 +0.89 +0.424 4.457 TERENDMDL MODEL 47 USER Run = 47 USER Cluster Rank = 35 USER Number ofconformations in this cluster = 1 USER USER RMSD from referencestructure = 3.633 A USER USER Estimated Free Energy of Binding = −5.70kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+6.62e−05 [Temperature = 298.15 K] USER USER Final Docked Energy = −7.71kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy =−10.37 kcal/mol USER (2) Final Internal Energy of Ligand = +2.66kcal/mol USER (3) Torsional Free Energy = +4.67 kcal/mol USER USER USERDPF = doublecheck.dpf USER NEWDPF move doublecheck.pdbq USER NEWDPFabout 1.052000 −3.904000 −4.439000 USER NEWDPF tran0 −3.017886 −8.0501040.277154 USER NEWDPF quat0 −0.528134 0.629479 0.569938 −179.977435 USERNEWDPF ndihe 15 USER NEWDPF dihe0 −141.10 −155.95 −178.38 168.74 127.12142.94 125.20 −12.71 −1.74 −116.04 −175.76 88.32 62.26 −124.91 −10.70USER USER x y z vdW Elec q RMS ATOM 1 C2 URI 1 4.317 −5.873 −3.225 −0.66+0.36 +0.296 3.633 ATOM 2 N3 URI 1 4.676 −5.196 −4.363 −0.44 −0.39−0.292 3.633 ATOM 3 C4 URI 1 3.896 −4.264 −5.050 −0.53 +0.40 +0.3463.633 ATOM 4 C5 URI 1 2.604 −4.038 −4.484 −0.35 +0.00 +0.000 3.633 ATOM5 C6 URI 1 2.246 −4.692 −3.368 −0.30 −0.03 −0.050 3.633 ATOM 6 N1 URI 13.067 −5.618 −2.735 −0.28 +0.03 +0.039 3.633 ATOM 7 O8 URI 1 4.366−3.749 −6.065 −0.08 −0.66 −0.396 3.633 ATOM 8 O7 URI 1 5.077 −6.676−2.683 −0.53 −0.72 −0.396 3.633 ATOM 9 H3 URI 1 5.588 −5.390 −4.737+0.06 +0.69 +0.393 3.633 ATOM 10 C9 URI 1 2.613 −6.320 −1.528 −0.44+0.09 +0.174 3.633 ATOM 11 O14 URI 1 1.334 −6.861 −1.837 +0.01 −0.08−0.227 3.633 ATOM 12 C13 URI 1 0.605 −7.098 −0.603 −0.30 +0.02 +0.1133.633 ATOM 13 C16 URI 1 −0.839 −6.631 −0.793 −0.14 +0.02 +0.113 3.633ATOM 14 O17 URI 1 −1.348 −7.257 −1.956 +0.16 −0.09 −0.368 3.633 ATOM 15P18 URI 1 −1.296 −6.898 −3.491 −0.22 +0.37 +1.210 3.633 ATOM 16 O19 URI1 −1.288 −5.412 −3.611 +0.09 −0.23 −0.850 3.633 ATOM 17 O20 URI 1 −0.176−7.666 −4.121 +0.07 −0.32 −0.850 3.633 ATOM 18 O21 URI 1 −2.749 −7.459−3.832 +0.10 −0.24 −0.510 3.633 ATOM 19 P22 URI 1 −3.704 −8.526 −3.119−0.24 +0.65 +1.210 3.633 ATOM 20 O25 URI 1 −4.074 −8.184 −1.723 +0.18−0.27 −0.850 3.633 ATOM 21 O24 URI 1 −4.757 −8.694 −4.152 −0.15 −0.96−0.850 3.633 ATOM 22 O23 URI 1 −2.797 −9.854 −2.974 +0.13 −0.19 −0.3683.633 ATOM 23 C37 URI 1 −3.462 −10.748 −3.838 −0.31 +0.18 +0.227 3.633ATOM 24 C45 URI 1 −2.844 −12.178 −3.751 −0.24 +0.17 +0.211 3.633 ATOM 25N41 URI 1 −2.826 −12.623 −2.331 −0.19 −0.36 −0.650 3.633 ATOM 26 H41 URI1 −3.577 −13.261 −2.070 +0.11 +0.23 +0.440 3.633 ATOM 27 C49 URI 1−1.856 −12.299 −1.470 −0.41 +0.21 +0.396 3.633 ATOM 28 O38 URI 1 −0.915−11.550 −1.741 +0.00 −0.26 −0.396 3.633 ATOM 29 C50 URI 1 −1.968 −12.925−0.083 −0.20 +0.00 +0.000 3.633 ATOM 30 C44 URI 1 −1.432 −12.198 −4.414−0.61 +0.08 +0.113 3.633 ATOM 31 O47 URI 1 −0.948 −13.535 −4.505 −0.28−0.38 −0.537 3.633 ATOM 32 H47 URI 1 0.031 −13.494 −4.545 +0.02 +0.27+0.424 3.633 ATOM 33 C43 URI 1 −1.434 −11.586 −5.838 −0.64 +0.09 +0.1133.633 ATOM 34 O48 URI 1 −0.093 −11.505 −6.306 −0.38 −0.71 −0.537 3.633ATOM 35 H48 URI 1 0.091 −10.547 −6.367 +0.04 +0.37 +0.424 3.633 ATOM 36C46 URI 1 −2.094 −10.179 −5.834 −0.49 +0.08 +0.113 3.633 ATOM 37 C42 URI1 −2.267 −9.581 −7.239 −0.58 +0.07 +0.113 3.633 ATOM 38 O39 URI 1 −2.411−8.168 −7.145 −0.17 −0.36 −0.537 3.633 ATOM 39 H39 URI 1 −2.336 −7.919−6.196 +0.09 +0.29 +0.424 3.633 ATOM 40 O40 URI 1 −3.411 −10.256 −5.211−0.22 −0.23 −0.227 3.633 ATOM 41 C12 URI 1 1.352 −6.310 0.471 −0.26+0.03 +0.113 3.633 ATOM 42 O15 URI 1 2.165 −7.199 1.244 −0.01 −0.13−0.537 3.633 ATOM 43 H15 URI 1 3.012 −7.255 0.763 +0.05 +0.17 +0.4243.633 ATOM 44 C10 URI 1 2.313 −5.408 −0.337 −0.31 +0.05 +0.113 3.633ATOM 45 O11 URI 1 3.484 −5.164 0.408 +0.02 −0.32 −0.537 3.633 ATOM 46H11 URI 1 4.178 −5.022 −0.269 +0.06 +0.40 +0.424 3.633 TER ENDMDL MODEL24 USER Run = 24 USER Cluster Rank = 36 USER Number of conformations inthis cluster = 1 USER USER RMSD from reference structure = 2.636 A USERUSER Estimated Free Energy of Binding = −4.28 kcal/mol [= (1) + (3)]USER Estimated Inhibition Constant, Ki = +7.35e−04 [Temperature = 298.15K] USER USER Final Docked Energy = −7.38 kcal/mol [= (1) + (2)] USERUSER (1) Final Intermolecular Energy = −8.94 kcal/mol USER (2) FinalInternal Energy of Ligand = +1.57 kcal/mol USER (3) Torsional FreeEnergy = +4.67 kcal/mol USER USER USER DPF = doublecheck.dpf USER NEWDPFmove doublecheck.pdbq USER NEWDPF about 1.052000 −3.904000 −4.439000USER NEWDPF tran0 −1.398304 −5.315962 0.129812 USER NEWDPF quat00.848705 0.106733 0.517984 36.219485 USER NEWDPF ndihe 15 USER NEWDPFdihe0 129.28 −60.88 −123.19 −11.57 179.97 −169.85 −58.63 27.71 −8.5512.58 11.81 −179.99 141.34 −46.67 −20.41 USER USER x y z vdW Elec q RMSATOM 1 C2 URI 1 −1.821 −11.696 −5.341 −0.47 +0.26 +0.296 2.636 ATOM 2 N3URI 1 −1.305 −12.966 −5.379 −0.42 −0.20 −0.292 2.636 ATOM 3 C4 URI 1−0.921 −13.734 −4.278 −0.76 +0.25 +0.346 2.636 ATOM 4 C5 URI 1 −1.087−13.086 −3.014 −0.58 +0.00 +0.000 2.636 ATOM 5 C6 URI 1 −1.595 −11.846−2.968 −0.49 −0.03 −0.050 2.636 ATOM 6 N1 URI 1 −1.950 −11.128 −4.105−0.27 +0.03 +0.039 2.636 ATOM 7 O8 URI 1 −0.468 −14.860 −4.484 −0.50−0.47 −0.396 2.636 ATOM 8 O7 URI 1 −2.138 −11.095 −6.369 −0.24 −0.34−0.396 2.636 ATOM 9 H3 URI 1 −1.193 −13.384 −6.285 −0.20 +0.16 +0.3932.636 ATOM 10 C9 URI 1 −2.481 −9.764 −3.994 −0.31 +0.11 +0.174 2.636ATOM 11 O14 URI 1 −1.707 −9.113 −2.994 +0.10 −0.10 −0.227 2.636 ATOM 12C13 URI 1 −2.462 −7.994 −2.456 −0.17 +0.04 +0.113 2.636 ATOM 13 C16 URI1 −2.302 −7.984 −0.936 −0.13 +0.02 +0.113 2.636 ATOM 14 O17 URI 1 −1.961−6.667 −0.545 +0.20 −0.05 −0.368 2.636 ATOM 15 P18 URI 1 −1.607 −5.356−1.347 −0.14 +0.17 +1.210 2.636 ATOM 16 O19 URI 1 −2.775 −5.021 −2.210+0.10 −0.06 −0.850 2.636 ATOM 17 O20 URI 1 −1.122 −4.322 −0.378 +0.18−0.05 −0.850 2.636 ATOM 18 O21 URI 1 −0.456 −6.019 −2.230 +0.16 −0.15−0.510 2.636 ATOM 19 P22 URI 1 0.309 −5.557 −3.556 −0.22 +0.49 +1.2102.636 ATOM 20 O25 URI 1 1.198 −6.590 −4.145 +0.07 −0.37 −0.850 2.636ATOM 21 O24 URI 1 −0.816 −4.998 −4.348 +0.05 −0.20 −0.850 2.636 ATOM 22O23 URI 1 1.321 −4.399 −3.063 +0.14 −0.24 −0.368 2.636 ATOM 23 C37 URI 10.889 −3.298 −3.831 −0.16 +0.32 +0.227 2.636 ATOM 24 C45 URI 1 2.099−2.553 −4.476 −0.43 +0.25 +0.211 2.636 ATOM 25 N41 URI 1 2.929 −3.526−5.238 −0.23 −0.64 −0.650 2.636 ATOM 26 H41 URI 1 3.603 −4.049 −4.679+0.09 +0.46 +0.440 2.636 ATOM 27 C49 URI 1 2.759 −3.779 −6.540 −0.49+0.37 +0.396 2.636 ATOM 28 O38 URI 1 1.946 −3.192 −7.255 −0.06 −0.30−0.396 2.636 ATOM 29 C50 URI 1 3.650 −4.873 −7.122 −0.56 +0.00 +0.0002.636 ATOM 30 C44 URI 1 2.908 −1.789 −3.382 −0.42 +0.08 +0.113 2.636ATOM 31 O47 URI 1 3.896 −0.960 −3.988 −0.13 −0.45 −0.537 2.636 ATOM 32H47 URI 1 3.658 −0.028 −3.798 +0.01 +0.25 +0.424 2.636 ATOM 33 C43 URI 12.007 −0.898 −2.490 −0.44 +0.06 +0.113 2.636 ATOM 34 O48 URI 1 2.794−0.359 −1.434 +0.08 +0.00 −0.537 2.636 ATOM 35 H48 URI 1 3.587 −0.930−1.401 −0.19 −0.23 +0.424 2.636 ATOM 36 C46 URI 1 0.815 −1.713 −1.918−0.29 +0.07 +0.113 2.636 ATOM 37 C42 URI 1 −0.202 −0.853 −1.150 −0.33+0.02 +0.113 2.636 ATOM 38 O39 URI 1 −0.162 −1.183 0.234 +0.14 +0.06−0.537 2.636 ATOM 39 H39 URI 1 0.762 −1.053 0.548 +0.11 −0.03 +0.4242.636 ATOM 40 O40 URI 1 0.110 −2.381 −3.007 −0.26 −0.42 −0.227 2.636ATOM 41 C12 URI 1 −3.906 −8.224 −2.904 −0.23 +0.06 +0.113 2.636 ATOM 42O15 URI 1 −4.204 −7.378 −4.019 +0.01 −0.39 −0.537 2.636 ATOM 43 H15 URI1 −4.590 −6.571 −3.632 +0.08 +0.18 +0.424 2.636 ATOM 44 C10 URI 1 −3.901−9.678 −3.428 −0.28 +0.08 +0.113 2.636 ATOM 45 O11 URI 1 −4.853 −9.822−4.456 −0.04 −0.63 −0.537 2.636 ATOM 46 H11 URI 1 −5.076 −10.776 −4.450+0.07 +0.49 +0.424 2.636 TER ENDMDL MODEL 34 USER Run = 34 USER ClusterRank = 37 USER Number of conformations in this cluster = 1 USER USERRMSD from reference structure = 3.409 A USER USER Estimated Free Energyof Binding = −4.27 kcal/mol [= (1) + (3)] USER Estimated InhibitionConstant, Ki = +7.44e−04 [Temperature = 298.15 K] USER USER Final DockedEnergy = −7.32 kcal/mol [= (1) + (2)] USER USER (1) Final IntermolecularEnergy = −8.94 kcal/mol USER (2) Final Internal Energy of Ligand = +1.62kcal/mol USER (3) Torsional Free Energy = +4.67 kcal/mol USER USER USERDPF = doublecheck.dpf USER NEWDPF move doublecheck.pdbq USER NEWDPFabout 1.052000 −3.904000 −4.439000 USER NEWDPF tran0 1.816965 −4.7758320.174741 USER NEWDPF quat0 0.294466 −0.657499 −0.693530 63.981762 USERNEWDPF ndihe 15 USER NEWDPF dihe0 −179.99 −115.98 107.34 164.56 162.03−132.01 −62.34 29.66 34.37 104.93 −38.83 −78.43 −146.10 −50.60 29.54USER USER x y z vdW Elec q RMS ATOM 1 C2 URI 1 −2.328 −8.213 −6.292−0.46 +0.20 +0.296 3.409 ATOM 2 N3 URI 1 −3.377 −9.089 −6.405 −0.33−0.27 −0.292 3.409 ATOM 3 C4 URI 1 −4.369 −9.317 −5.449 −0.48 +0.39+0.346 3.409 ATOM 4 C5 URI 1 −4.226 −8.552 −4.251 −0.36 +0.00 +0.0003.409 ATOM 5 C6 URI 1 −3.206 −7.689 −4.133 −0.30 −0.03 −0.050 3.409 ATOM6 N1 URI 1 −2.242 −7.515 −5.120 −0.21 +0.02 +0.039 3.409 ATOM 7 O8 URI 1−5.242 −10.146 −5.705 −0.07 −0.50 −0.396 3.409 ATOM 8 O7 URI 1 −1.500−8.074 −7.194 −0.03 −0.18 −0.396 3.409 ATOM 9 H3 URI 1 −3.437 −9.617−7.257 +0.07 +0.30 +0.393 3.409 ATOM 10 C9 URI 1 −1.134 −6.571 −4.927−0.29 +0.03 +0.174 3.409 ATOM 11 O14 URI 1 −0.072 −7.316 −4.343 +0.08−0.08 −0.227 3.409 ATOM 12 C13 URI 1 0.827 −6.406 −3.653 −0.29 +0.05+0.113 3.409 ATOM 13 C16 URI 1 1.208 −7.026 −2.308 −0.34 +0.04 +0.1133.409 ATOM 14 O17 URI 1 2.620 −7.031 −2.217 +0.11 −0.17 −0.368 3.409ATOM 15 P18 URI 1 3.704 −5.887 −2.129 −0.61 +1.16 +1.210 3.409 ATOM 16O19 URI 1 4.960 −6.491 −1.601 −0.55 −1.51 −0.850 3.409 ATOM 17 O20 URI 13.757 −5.180 −3.448 −0.05 −0.86 −0.850 3.409 ATOM 18 O21 URI 1 2.971−5.067 −0.974 +0.04 −0.32 −0.510 3.409 ATOM 19 P22 URI 1 3.355 −4.7320.541 −0.37 +0.64 +1.210 3.409 ATOM 20 O25 URI 1 3.098 −5.836 1.500+0.06 −0.36 −0.850 3.409 ATOM 21 O24 URI 1 4.729 −4.194 0.371 +0.16−0.85 −0.850 3.409 ATOM 22 O23 URI 1 2.316 −3.577 0.982 +0.16 −0.09−0.368 3.409 ATOM 23 C37 URI 1 2.874 −2.441 0.361 −0.16 +0.04 +0.2273.409 ATOM 24 C45 URI 1 2.976 −1.247 1.360 −0.19 +0.00 +0.211 3.409 ATOM25 N41 URI 1 3.711 −1.684 2.579 −0.10 −0.07 −0.650 3.409 ATOM 26 H41 URI1 3.132 −2.111 3.301 +0.11 +0.03 +0.440 3.409 ATOM 27 C49 URI 1 5.041−1.617 2.701 −0.31 +0.08 +0.396 3.409 ATOM 28 O38 URI 1 5.787 −1.1301.850 −0.05 −0.08 −0.396 3.409 ATOM 29 C50 URI 1 5.615 −2.195 3.990−0.20 +0.00 +0.000 3.409 ATOM 30 C44 URI 1 1.555 −0.683 1.676 −0.14−0.02 +0.113 3.409 ATOM 31 O47 URI 1 1.659 0.518 2.435 +0.17 +0.17−0.537 3.409 ATOM 32 H47 URI 1 0.784 0.962 2.409 +0.10 −0.25 +0.4243.409 ATOM 33 C43 URI 1 0.738 −0.379 0.395 −0.21 −0.01 +0.113 3.409 ATOM34 O48 URI 1 −0.586 −0.016 0.769 +0.09 +0.22 −0.537 3.409 ATOM 35 H48URI 1 −1.003 −0.855 1.050 +0.10 −0.19 +0.424 3.409 ATOM 36 C46 URI 10.716 −1.610 −0.553 −0.20 +0.02 +0.113 3.409 ATOM 37 C42 URI 1 0.052−1.326 −1.910 −0.34 +0.07 +0.113 3.409 ATOM 38 O39 URI 1 −1.359 −1.245−1.746 −0.04 −0.09 −0.537 3.409 ATOM 39 H39 URI 1 −1.697 −2.157 −1.589−0.05 −0.01 +0.424 3.409 ATOM 40 O40 URI 1 2.081 −2.061 −0.804 +0.12−0.05 −0.227 3.409 ATOM 41 C12 URI 1 0.052 −5.097 −3.510 −0.23 +0.05+0.113 3.409 ATOM 42 O15 URI 1 0.499 −4.161 −4.496 −0.12 −0.45 −0.5373.409 ATOM 43 H15 URI 1 0.003 −4.387 −5.305 −0.19 +0.05 +0.424 3.409ATOM 44 C10 URI 1 −1.398 −5.485 −3.881 −0.28 +0.03 +0.113 3.409 ATOM 45O11 URI 1 −2.056 −4.385 −4.465 +0.04 −0.02 −0.537 3.409 ATOM 46 H11 URI1 −2.984 −4.682 −4.567 +0.05 +0.02 +0.424 3.409 TER ENDMDL MODEL 43 USERRun = 43 USER Cluster Rank = 38 USER Number of conformations in thiscluster = 1 USER USER RMSD from reference structure = 6.135 A USER USEREstimated Free Energy of Binding = −3.55 kcal/mol [= (1) + (3)] USEREstimated Inhibition Constant, Ki = +0.00 [Temperature = 298.15 K] USERUSER Final Docked Energy = −7.09 kcal/mol [= (1) + (2)] USER USER (1)Final Intermolecular Energy = −8.22 kcal/mol USER (2) Final InternalEnergy of Ligand = +1.12 kcal/mol USER (3) Torsional Free Energy = +4.67kcal/mol USER USER USER DPF = doublecheck.dpf USER NEWDPF movedoublecheck.pdbq USER NEWDPF about 1.052000 −3.904000 4.439000 USERNEWDPF tran0 −2.862016 −2.604417 0.788429 USER NEWDPF quat0 0.5563890.791880 −0.251709 54.591137 USER NEWDPF ndihe 15 USER NEWDPF dihe0134.88 17.23 75.18 22.66 43.89 −149.12 −36.06 14.38 −24.34 13.27 131.06121.36 −172.11 −124.55 13.83 USER USER x y z vdW Elec q RMS ATOM 1 C2URI 1 −8.713 −8.289 −1.277 −0.44 +0.06 +0.296 6.135 ATOM 2 N3 URI 1−8.734 −9.658 −1.368 −0.23 −0.14 −0.292 6.135 ATOM 3 C4 URI 1 −7.892−10.543 −0.692 −0.21 +0.14 +0.346 6.135 ATOM 4 C5 URI 1 −6.924 −9.9160.152 −0.12 +0.00 +0.000 6.135 ATOM 5 C6 URI 1 −6.899 −8.578 0.250 −0.17−0.01 −0.050 6.135 ATOM 6 N1 URI 1 −7.760 −7.749 −0.459 −0.23 +0.00+0.039 6.135 ATOM 7 O8 URI 1 −8.038 −11.749 −0.891 +0.14 −0.19 −0.3966.135 ATOM 8 O7 URI 1 −9.501 −7.586 −1.910 −0.05 −0.04 −0.396 6.135 ATOM9 H3 URI 1 −9.421 −10.061 −1.979 +0.07 +0.28 +0.393 6.135 ATOM 10 C9 URI1 −7.672 −6.289 −0.328 −0.50 −0.06 +0.174 6.135 ATOM 11 O14 URI 1 −6.528−5.889 −1.072 −0.01 +0.04 −0.227 6.135 ATOM 12 C13 URI 1 −6.068 −4.599−0.586 −0.60 −0.05 +0.113 6.135 ATOM 13 C16 URI 1 −4.543 −4.634 −0.480−0.36 −0.03 +0.113 6.135 ATOM 14 O17 URI 1 −4.030 −5.047 −1.733 +0.06+0.03 −0.368 6.135 ATOM 15 P18 URI 1 −4.427 −4.723 −3.225 −0.58 −0.02+1.210 6.135 ATOM 16 O19 URI 1 −5.569 −3.766 −3.196 −0.26 +0.19 −0.8506.135 ATOM 17 O20 URI 1 −3.189 −4.327 −3.970 −0.11 −0.06 −0.850 6.135ATOM 18 O21 URI 1 −4.957 −6.187 −3.567 −0.03 −0.15 −0.510 6.135 ATOM 19P22 URI 1 −4.221 −7.574 −3.868 −0.20 +0.86 +1.210 6.135 ATOM 20 O25 URI1 −5.119 −8.658 −4.339 −0.02 −1.27 −0.850 6.135 ATOM 21 O24 URI 1 −3.093−7.115 −4.717 −0.09 −0.63 −0.850 6.135 ATOM 22 O23 URI 1 −3.707 −8.087−2.425 +0.16 −0.14 −0.368 6.135 ATOM 23 C37 URI 1 −2.401 −8.523 −2.728−0.20 +0.09 +0.227 6.135 ATOM 24 C45 URI 1 −1.995 −9.741 −1.841 −0.26+0.08 +0.211 6.135 ATOM 25 N41 URI 1 −3.026 −10.808 −1.966 −0.11 −0.30−0.650 6.135 ATOM 26 H41 URI 1 −3.963 −10.539 −1.666 +0.11 +0.19 +0.4406.135 ATOM 27 C49 URI 1 −2.786 −12.004 −2.513 −0.32 +0.22 +0.396 6.135ATOM 28 O38 URI 1 −1.678 −12.370 −2.910 −0.05 −0.24 −0.396 6.135 ATOM 29C50 URI 1 −3.992 −12.930 −2.631 −0.25 +0.00 +0.000 6.135 ATOM 30 C44 URI1 −1.768 −9.285 −0.366 −0.22 +0.03 +0.113 6.135 ATOM 31 O47 URI 1 −1.218−10.352 0.402 +0.09 −0.15 −0.537 6.135 ATOM 32 H47 URI 1 −0.352 −10.0510.750 +0.09 +0.07 +0.424 6.135 ATOM 33 C43 URI 1 −0.813 −8.068 −0.260−0.23 +0.02 +0.113 6.135 ATOM 34 O48 URI 1 −0.780 −7.626 1.091 +0.15−0.07 −0.537 6.135 ATOM 35 H48 URI 1 −0.453 −8.397 1.596 +0.10 +0.06+0.424 6.135 ATOM 36 C46 URI 1 −1.276 −6.918 −1.198 −0.14 +0.02 +0.1136.135 ATOM 37 C42 URI 1 −0.288 −5.743 −1.257 −0.14 +0.03 +0.113 6.135ATOM 38 O39 URI 1 −0.630 −4.778 −0.268 +0.19 −0.06 −0.537 6.135 ATOM 39H39 URI 1 −1.055 −4.016 −0.724 +0.11 +0.04 +0.424 6.135 ATOM 40 O40 URI1 −1.450 −7.430 −2.553 +0.15 −0.07 −0.227 6.135 ATOM 41 C12 URI 1 −6.758−4.402 0.763 −0.70 −0.07 +0.113 6.135 ATOM 42 O15 URI 1 −7.865 −3.5070.612 −0.20 +0.48 −0.537 6.135 ATOM 43 H15 URI 1 −7.481 −2.682 0.262−0.25 −0.58 +0.424 6.135 ATOM 44 C10 URI 1 −7.344 −5.796 1.083 −0.54−0.04 +0.113 6.135 ATOM 45 O11 URI 1 −8.521 −5.659 1.846 −0.06 +0.38−0.537 6.135 ATOM 46 H11 URI 1 −9.167 −5.258 1.228 −0.30 −0.42 +0.4246.135 TER ENDMDL MODEL 25 USER Run = 25 USER Cluster Rank = 39 USERNumber of conformations in this cluster = 1 USER USER RMSD fromreference structure = 4.180 A USER USER Estimated Free Energy of Binding= −5.49 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+9.41e−05 [Temperature = 298.15 K] USER USER Final Docked Energy = −6.96kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy =−10.16 kcal/mol USER (2) Final Internal Energy of Ligand = +3.20kcal/mol USER (3) Torsional Free Energy = +4.67 kcal/mol USER USER USERDPF = doublecheck.dpf USER NEWDPF move doublecheck.pdbq USER NEWDPFabout 1.052000 −3.904000 −4.439000 USER NEWDPF tran0 −8.485990−14.554324 −6.446734 USER NEWDPF quat0 0.301213 −0.919115 0.253964165.205355 USER NEWDPF ndihe 15 USER NEWDPF dihe0 178.03 −179.51 125.06157.87 28.20 142.11 −1.08 29.36 −45.80 49.43 22.00 24.29 178.09 −65.54−169.25 USER

[0598] TABLE 19 LOWEST ENERGY DOCKED CONFORMATION from EACH CLUSTERResidue number will be set to the conformation's cluster rank. MODEL 1USER Run = 1 USER Cluster Rank = 1 USER Number of conformations in thiscluster = 1 USER USER RMSD from reference structure = 3.720 A USER USEREstimated Free Energy of Binding = −6.83 kcal/mol [= (l) + (3)] USEREstimated Inhibition Constant, Ki = +9.91e−06 [Temperature = 298.15 K]USER USER Final Docked Energy = −10.82 kcal/mol [= (l) + (2)] USER USER(1) Final Intermolecular Energy = −11.50 kcal/mol USER (2) FinalInternal Energy of Ligand = +0.67 kcal/mol USER (3) Torsional FreeEnergy = +4.67 kcal/mol USER USER USER DPF = mx.dpf USER NEWUFF moveudpg_ts.pdbq USER NEWDPF about −1.182000 20.257999 9.670000 USER NEWDPFtran0 6.332435 20.507966 18.600877 USER NEWDPF quat0 −0.573187 −0.516558−0.636101 99.290823 − USER NEWDPF ndihe 15 USER NEWDPF dihe0 −88.28−179.98 41.74 177.53 18.76 −13.82 −170.61 83.42 104.83 13.29 −101.7297.93 107.26 −178.59 158.24 USER USER Rank x y z vdW Elec q RMS ATOM 1N1 MOL 1 6.283 17.847 19.033 −0.20 −0.26 −0.211 3.720 ATOM 2 C8 MOL 17.564 17.587 19.504 −0.47 +0.00 +0.000 3.720 ATOM 3 C6 MOL 1 8.62217.422 18.695 −0.68 +0.00 +0.000 3.720 ATOM 4 CS MOL 1 8.441 17.48117.278 −0.37 +0.57 +0.396 3.720 ATOM 5 O11 MOL 1 9.306 17.355 16.411−0.07 −0.57 −0.396 3.720 ATOM 6 N3 MOL 1 7.131 17.734 16.870 +0.64 −0.60−0.440 3.720 ATOM 7 H3 MOL 1 6.965 17.796 15.855 −0.07 +0.53 +0.4403.720 ATOM 8 C2 MOL 1 6.045 17.909 17.688 −0.41 +0.47 +0.396 3.720 ATOM9 O10 MOL 1 4.919 18.125 17.238 +0.03 −0.41 −0.396 3.720 ATOM 10 C12 MOL1 5.166 18.043 19.968 −0.31 +0.40 +0.324 3.720 ATOM 11 O22 MOL 1 4.05717.338 19.420 +0.10 −0.26 −0.227 3.720 ATOM 12 C20 MOL 1 2.826 17.88819.961 −0.52 +0.18 +0.113 3.720 ATOM 13 C25 MOL 1 1.811 18.024 18.824−0.37 +0.21 +0.113 3.720 ATOM 14 O28 MOL 1 2.392 18.831 17.818 +0.04−0.56 −0.368 3.720 ATOM 15 P29 MOL 1 2.287 20.365 17.466 −0.39 +1.59+1.019 3.720 ATOM 16 O30 MOL 1 1.017 20.880 18.053 −0.03 −0.62 −0.2553.720 ATOM 17 O31 MOL 1 3.569 21.033 17.851 +0.05 −0.33 −0.255 3.720ATOM 18 O32 MOL 1 2.106 20.151 15.895 +0.06 −0.70 −0.510 3.720 ATOM 19P33 MOL 1 3.108 20.263 14.653 −0.52 +1.45 +1.019 3.720 ATOM 20 O35 MOL 14.188 19.336 15.080 −0.06 −0.32 −0.255 3.720 ATOM 21 O36 MOL 1 3.43121.653 14.246 −0.10 −0.30 −0.255 3.720 ATOM 22 O34 MOL 1 2.275 19.66613.399 −0.35 −0.84 −0.368 3.720 ATOM 23 C37 MOL 1 0.284 21.368 12.746−0.38 +0.27 +0.227 3.720 ATOM 24 O39 MOL 1 −0.153 20.475 11.983 −0.03−0.29 −0.227 3.720 ATOM 25 C40 MOL 1 −0.765 19.251 12.447 −0.61 +0.14+0.113 3.720 ATOM 26 C50 MOL 1 −1.436 18.681 11.211 −0.70 +0.13 +0.1133.720 ATOM 27 O61 MOL 1 −2.152 19.654 10.536 −0.12 −1.02 −0.537 3.720ATOM 28 H61 MOL 1 −1.529 20.131 9.967 +0.06 +0.69 +0.424 3.720 ATOM 29C41 MOL 1 −1.717 19.603 13.577 −0.71 +0.12 +0.113 3.720 ATOM 30 O48 MOL1 −2.251 18.444 14.170 −0.14 −0.37 −0.537 3.720 ATOM 31 H48 MOL 1 −1.54917.922 14.531 −0.23 +0.18 +0.424 3.720 ATOM 32 C42 MOL 1 −0.959 20.34814.663 −0.60 +0.13 +0.113 3.720 ATOM 33 O46 MOL 1 −1.804 20.710 15.712−0.10 −0.67 −0.537 3.720 ATOM 34 H46 MOL 1 −1.259 20.877 16.471 +0.06+0.66 +0.424 3.720 ATOM 35 C43 MOL 1 −0.358 21.629 14.086 −0.43 +0.24+0.211 3.720 ATOM 36 N51 MOL 1 0.540 22.274 14.999 −0.28 −0.76 −0.6503.720 ATOM 37 H51 MOL 1 1.473 21.864 15.141 +0.10 +0.52 +0.440 3.720ATOM 38 C53 MOL 1 0.216 23.400 15.683 −0.70 +0.52 +0.396 3.720 ATOM 39O54 MOL 1 −0.781 24.034 15.478 −0.39 −0.58 −0.396 3.720 ATOM 40 C55 MOL1 1.206 23.783 16.760 −0.66 +0.00 +0.000 3.720 ATOM 41 C18 MOL 1 3.21619.232 20.577 −0.56 +0.21 +0.113 3.720 ATOM 42 O23 MOL 1 3.317 19.09921.998 −0.02 −0.97 −0.537 3.720 ATOM 43 H23 MOL 1 3.944 18.313 22.225+0.07 +0.62 +0.424 3.720 ATOM 44 C14 MOL 1 4.646 19.480 20.043 −0.37+0.16 +0.113 3.720 ATOM 45 O16 MOL 1 5.385 20.224 20.983 −0.02 −0.91−0.537 3.720 ATOM 46 H16 MOL 1 5.511 21.186 20.637 +0.03 +0.61 +0.4243.720 TER ENDMDL MODEL 6 USER Run = 6 USER Cluster Rank = 2 USER Numberof conformations in this cluster = 1 USER USER RMSD from referencestructure = 4.547 A USER USER Estimated Free Energy of Binding = −8.00kcal/MOL [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+1.36e−06[Temperature = 298.15 K] USER USER Final Docked Energy = −9.99kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy =−12.67 kcal/mol USER (2) Final Internal Energy of Ligand = +2.68kcal/mol USER (3) Torsional Free Energy = +4.67 kcal/mol USER USER USERDPF = mx.dpf USER NEWDPF move udpg_ts.pdbq USER NEWDPF about −1.18200020.257999 9.670000 USER NEWDPF tran0 8.207197 17.387842 21.188238 USERNEWDPF quat0 0.682501 0.655153 0.323987 143.529647 USER NEWDPF ndihe 15USER NEWDPF dihe0 82.68 −2.46 −95.91 −179.97 −64.21 179.57 180.00 149.33−112.22 −149.66 −85.97 −179.45 −24.07 −32.21 148.52 USER USER Rank x y zvdW Elec q RMS ATOM 1 N1 MOL 2 6.049 18.605 22.252 −0.26 −0.32 −0.2114.547 ATOM 2 C8 MOL 2 6.598 19.371 23.273 −0.50 +0.00 +0.000 4.547 ATOM3 C6 MOL 2 6.897 18.873 24.482 −0.71 +0.00 +0.000 4.547 ATOM 4 C5 MOL 26.616 17.501 24.768 −0.74 +0.45 +0.396 4.547 ATOM 5 O11 MOL 2 6.83416.899 25.820 −0.01 −0.38 −0.396 4.547 ATOM 6 N3 MOL 2 6.056 16.78923.707 −0.42 −0.45 −0.440 4.547 ATOM 7 H3 MOL 2 5.851 15.794 23.872+0.05 +0.39 +0.440 4.547 ATOM 8 C2 MOL 2 5.752 17.288 22.466 −0.53 +0.45+0.396 4.547 ATOM 9 O10 MOL 2 5.253 16.584 21.587 −0.01 −0.40 −0.3964.547 ATOM 10 C12 MOL 2 5.765 19.199 20.938 −0.38 +0.49 +0.324 4.547ATOM 11 O22 MOL 2 4.618 18.524 20.433 +0.09 −0.31 −0.227 4.547 ATOM 12C20 MOL 2 4.583 18.656 18.986 −0.30 +0.14 +0.113 4.547 ATOM 13 C25 MOL 24.205 17.302 18.383 −0.35 +0.12 +0.113 4.547 ATOM 14 O28 MOL 2 2.79517.252 18.282 +0.03 −0.44 −0.368 4.547 ATOM 15 P29 MOL 2 1.806 16.85417.119 −0.67 +1.02 +1.019 4.547 ATOM 16 O30 MOL 2 2.079 15.435 16.756−0.23 −0.16 −0.255 4.547 ATOM 17 O31 MOL 2 0.415 17.229 17.526 −0.05−0.39 −0.255 4.547 ATOM 18 O32 MOL 2 2.453 17.823 16.028 +0.09 −0.50−0.510 4.547 ATOM 19 P33 MOL 2 2.242 19.369 15.676 −0.37 +1.45 +1.0194.547 ATOM 20 O35 MOL 2 1.506 19.266 14.391 −0.33 −0.57 −0.255 4.547ATOM 21 O36 MOL 2 3.472 20.195 15.773 +0.02 −0.33 −0.255 4.547 ATOM 22O34 MOL 2 1.293 19.933 16.861 −0.14 −0.63 −0.368 4.547 ATOM 23 C37 MOL 2−0.315 21.870 15.884 −0.61 +0.30 +0.227 4.547 ATOM 24 O39 MOL 2 0.42622.699 16.463 −0.06 −0.32 −0.227 4.547 ATOM 25 C40 MOL 2 1.775 23.00216.041 −0.51 +0.13 +0.113 4.547 ATOM 26 C50 MOL 2 2.121 24.274 16.793−0.67 +0.14 +0.113 4.547 ATOM 27 O61 MOL 2 3.466 24.315 17.116 −0.07−0.53 −0.537 4.547 ATOM 28 H61 MOL 2 3.543 24.134 18.065 −0.01 +0.36+0.424 4.547 ATOM 29 C41 MOL 2 1.771 23.143 14.529 −0.60 +0.11 +0.1134.547 ATOM 30 O48 MOL 2 3.077 23.307 14.032 −0.02 −0.37 −0.537 4.547ATOM 31 H48 MOL 2 3.134 24.121 13.554 −0.23 +0.09 +0.424 4.547 ATOM 32C42 MOL 2 1.214 21.875 13.904 −0.52 +0.13 +0.113 4.547 ATOM 33 O46 MOL 21.172 21.972 12.512 −0.06 −0.61 −0.537 4.547 ATOM 34 H46 MOL 2 1.80222.634 12.255 +0.03 +0.42 +0.424 4.547 ATOM 35 C43 MOL 2 −0.214 21.64114.396 −0.51 +0.24 +0.211 4.547 ATOM 36 N51 MOL 2 −0.725 20.359 14.011−0.34 −0.76 −0.650 4.547 ATOM 37 H51 MOL 2 −0.281 19.516 14.402 +0.09+0.56 +0.440 4.547 ATOM 38 C53 MOL 2 −1.766 20.205 13.155 −0.72 +0.44+0.396 4.547 ATOM 39 O54 MOL 2 −2.441 21.115 12.764 +0.04 −0.47 −0.3964.547 ATOM 40 C55 MOL 2 −1.995 18.780 12.701 −0.71 +0.00 +0.000 4.547ATOM 41 C18 MOL 2 5.985 19.118 18.585 −0.36 +0.16 +0.113 4.547 ATOM 42O23 MOL 2 5.969 20.524 18.319 −0.09 −0.87 −0.537 4.547 ATOM 43 H23 MOL 25.595 21.024 19.139 +0.06 +0.56 +0.424 4.547 ATOM 44 C14 MOL 2 6.82118.910 19.869 −0.41 +0.17 +0.113 4.547 ATOM 45 O16 MOL 2 7.855 19.86419.927 −0.11 −1.02 −0.537 4.547 ATOM 46 H16 MOL 2 8.299 19.835 20.856+0.06 +0.86 +0.424 4.547 TER ENDMDL MODEL 10 USER Run = 10 USER ClusterRank = 3 USER Number of conformations in this cluster = 1 USER USER RMSDfrom reference structure = 4.894 A USER USER Estimated Free Energy ofBinding = −6.73 kcal/mol [= (1) + (3)] USER Estimated InhibitionConstant, Ki = +1.16e−05 [Temperature = 298.15 K] USER USER Final DockedEnergy = −9.97 kcal/mol [= (1) + (2)] USER USER (1) Final IntermolecularEnergy = −11.40 kcal/mol USER (2) Final Internal Energy of Ligand =+1.43 kcal/mol USER (3) Torsional Free Energy = +4.67 kcal/mol USER USERUSER DPF = mx.dpf USER NEWDPF move udpg_ts.pdbq USER NEWDPF about−1.182000 20.257999 9.670000 USER NEWDPF tran0 3.329947 22.33264318.584840 USER NEWDPF quat0 0.564695 0.327976 −0.757332 116.616515 USERNEWDPF ndihe 15 USER NEWDPF dihe0 −172.37 −173.55 −128.85 −177.28 80.75−175.42 −179.96 64.33 146.62 −150.11 160.48 114.44 23.67 −126.19 33.99USER USER Rank x y z vdW Elec q RMS ATOM 1 N1 MOL 3 3.628 24.076 16.550−0.33 −0.21 −0.211 4.894 ATOM 2 C8 MOL 3 4.767 23.607 15.906 −0.39 +0.00+0.000 4.894 ATOM 3 C6 MOL 3 6.011 23.894 16.317 −0.46 +0.00 +0.0004.894 ATOM 4 C5 MOL 3 6.201 24.747 17.449 −0.40 +0.42 +0.396 4.894 ATOM5 O11 MOL 3 7.270 25.097 17.947 +0.09 −0.42 −0.396 4.894 ATOM 6 N3 MOL 35.020 25.193 18.043 −0.27 −0.35 −0.440 4.894 ATOM 7 H3 MOL 3 5.11725.800 18.870 +0.08 +0.32 +0.440 4.894 ATOM 8 C2 MOL 3 3.744 24.90117.634 −0.56 +0.35 +0.396 4.894 ATOM 9 O10 MOL 3 2.756 25.345 18.221−0.18 −0.41 −0.396 4.894 ATOM 10 C12 MOL 3 2.290 23.709 16.069 −0.57+0.35 +0.324 4.894 ATOM 11 O22 MOL 3 1.857 22.623 16.880 +0.01 −0.30−0.227 4.894 ATOM 12 C20 MOL 3 0.831 21.875 16.172 −0.48 +0.15 +0.1134.894 ATOM 13 C25 MOL 3 1.103 20.381 16.354 −0.42 +0.17 +0.113 4.894ATOM 14 O28 MOL 3 2.319 20.245 17.065 +0.06 −0.54 −0.368 4.894 ATOM 15P29 MOL 3 3.139 19.000 17.580 −0.36 +1.34 +1.019 4.894 ATOM 16 O30 MOL 32.331 17.779 17.305 −0.01 −0.31 −0.255 4.894 ATOM 17 O31 MOL 3 4.52519.076 17.018 +0.03 −0.30 −0.255 4.894 ATOM 18 O32 MOL 3 3.038 19.37719.127 +0.02 −0.84 −0.510 4.894 ATOM 19 P33 MOL 3 3.242 18.537 20.473−0.53 +1.65 +1.019 4.894 ATOM 20 O35 MOL 3 1.840 18.427 20.950 −0.37−0.65 −0.255 4.894 ATOM 21 O36 MOL 3 4.302 19.061 21.371 +0.00 −0.42−0.255 4.894 ATOM 22 O34 MOL 3 3.814 17.105 19.979 +0.06 −0.43 −0.3684.894 ATOM 23 C37 MOL 3 6.382 16.837 20.770 −0.44 +0.25 +0.227 4.894ATOM 24 O39 MOL 3 6.312 15.640 20.403 −0.03 −0.22 −0.227 4.894 ATOM 25C40 MOL 3 6.239 15.228 19.019 −0.58 +0.12 +0.113 4.894 ATOM 26 C50 MOL 36.528 13.739 19.061 −0.72 +0.13 +0.113 4.894 ATOM 27 O61 MOL 3 5.91713.080 18.009 −0.11 −0.72 −0.537 4.894 ATOM 28 H61 MOL 3 5.433 13.74317.493 +0.04 +0.55 +0.424 4.894 ATOM 29 C41 MOL 3 7.251 16.046 18.235−0.61 +0.13 +0.113 4.894 ATOM 30 O48 MOL 3 7.145 15.794 16.854 −0.17−0.49 −0.537 4.894 ATOM 31 H48 MOL 3 6.318 16.125 16.535 −0.14 +0.25+0.424 4.894 ATOM 32 C42 MOL 3 6.972 17.526 18.438 −0.50 +0.14 +0.1134.894 ATOM 33 O46 MOL 3 7.895 18.314 17.750 +0.13 −0.90 −0.537 4.894ATOM 34 H46 MOL 3 8.587 17.740 17.445 +0.04 +0.65 +0.424 4.894 ATOM 35C43 MOL 3 7.081 17.872 19.923 −0.42 +0.30 +0.211 4.894 ATOM 36 N51 MOL 36.629 19.201 20.212 −0.23 −0.99 −0.650 4.894 ATOM 37 H51 MOL 3 5.63419.423 20.069 +0.10 +0.63 +0.440 4.894 ATOM 38 C53 MOL 3 7.453 20.17920.665 −0.48 +0.69 +0.396 4.894 ATOM 39 O54 MOL 3 8.587 19.985 21.002−0.13 −0.83 −0.396 4.894 ATOM 40 C55 MOL 3 6.833 21.559 20.683 −0.42+0.00 +0.000 4.894 ATOM 41 C18 MOL 3 0.929 22.328 14.715 −0.51 +0.13+0.113 4.894 ATOM 42 O23 MOL 3 −0.114 23.264 14.431 +0.01 −0.61 −0.5374.894 ATOM 43 H23 MOL 3 −0.039 24.067 15.074 +0.06 +0.54 +0.424 4.894ATOM 44 C14 MOL 3 2.264 23.107 14.661 −0.58 +0.11 +0.113 4.894 ATOM 45O16 MOL 3 2.187 24.124 13.691 −0.09 −0.38 −0.537 4.894 ATOM 46 H16 MOL 31.765 23.747 12.830 −0.01 +0.32 +0.424 4.894 TER ENDMDL MODEL 9 USER Run= 9 USER Cluster Rank = 4 USER Number of conformations in this cluster =1 USER USER RMSD from reference structure = 5.679 A USER USER EstimatedFree Energy of Binding = −7.35 kcal/mol [= (1) + (3)] USER EstimatedInhibition Constant, Ki = +4.09e−06 [Temperature = 298.15 K] USER USERFinal Docked Energy = −9.65 kcal/mol [= (1) + (2)] USER USER (1) FinalIntermolecular Energy = −12.02 kcal/mol USER (2) Final Internal Energyof Ligand = +2.37 kcal/mol USER (3) Torsional Free Energy = +4.67kcal/mol USER USER USER DPF = mx.dpf USER NEWDPF move udpg_ts.pdbq USERNEWDPF about −1.182000 20.257999 9.670000 USER NEWDPF tran0 1.02005317.655890 10.395599 USER NEWDPF quat0 0.640783 0.642240 0.420625112.634496 USER NEWDPF ndihe 15 USER NEWDPF dihe0 −177.74 −178.71−111.09 −45.36 −180.00 −152.94 9.28 −35.96 −131.27 46.97 −162.47 −163.51120.50 89.83 4.23 USER USER Rank x y z vdW Elec q RMS ATOM 1 N1 MOL 4−1.166 19.176 9.972 −0.37 −0.28 −0.211 5.679 ATOM 2 C8 MOL 4 −1.02120.193 10.908 −0.50 +0.00 +0.000 5.679 ATOM 3 C6 MOL 4 −1.379 20.06012.194 −0.66 +0.00 +0.000 5.679 ATOM 4 C5 MOL 4 −1.969 18.836 12.639−0.73 +0.38 +0.396 5.679 ATOM 5 O11 MOL 4 −2.344 18.561 13.779 −0.11−0.29 −0.396 5.679 ATOM 6 N3 MOL 4 −2.097 17.861 11.650 −0.46 −0.38−0.440 5.679 ATOM 7 H3 MOL 4 −2.507 16.960 11.936 −0.16 +0.21 +0.4405.679 ATOM 8 C2 MOL 4 −1.729 17.985 10.335 −0.76 +0.42 +0.396 5.679 ATOM9 O10 MOL 4 −1.884 17.067 9.527 −0.25 −0.30 −0.396 5.679 ATOM 10 C12 MOL4 −0.734 19.371 8.581 −0.61 +0.39 +0.324 5.679 ATOM 11 O22 MOL 4 0.68619.460 8.612 −0.05 −0.33 −0.227 5.679 ATOM 12 C20 MOL 4 1.149 20.1577.424 −0.53 +0.17 +0.113 5.679 ATOM 13 C25 MOL 4 2.241 21.147 7.832−0.46 +0.19 +0.113 5.679 ATOM 14 O28 MOL 4 2.170 22.256 6.957 −0.08−0.43 −0.368 5.679 ATOM 15 P29 MOL 4 2.753 22.541 5.520 −0.45 +1.04+1.019 5.679 ATOM 16 O30 MOL 4 1.913 21.802 4.535 +0.06 −0.25 −0.2555.679 ATOM 17 O31 MOL 4 2.908 24.020 5.352 +0.06 −0.22 −0.255 5.679 ATOM18 O32 MOL 4 4.125 21.760 5.752 +0.01 −0.69 −0.510 5.679 ATOM 19 P33 MOL4 5.541 21.792 5.009 −0.30 +1.15 +1.019 5.679 ATOM 20 O35 MOL 4 6.22622.875 5.759 +0.10 −0.22 −0.255 5.679 ATOM 21 O36 MOL 4 5.458 21.8423.527 +0.17 −0.23 −0.255 5.679 ATOM 22 O34 MOL 4 6.199 20.346 5.320−0.09 −0.63 −0.368 5.679 ATOM 23 C37 MOL 4 8.822 20.392 4.680 −0.14+0.20 +0.227 5.679 ATOM 24 O39 MOL 4 8.992 21.150 5.665 +0.16 −0.18−0.227 5.679 ATOM 25 C40 MOL 4 8.888 20.716 7.039 −0.36 +0.09 +0.1135.679 ATOM 26 C50 MOL 4 9.510 21.850 7.833 −0.44 +0.06 +0.113 5.679 ATOM27 O61 MOL 4 9.374 21.642 9.194 −0.05 −0.14 −0.537 5.679 ATOM 28 H61 MOL4 8.823 20.853 9.315 −0.33 −0.03 +0.424 5.679 ATOM 29 C41 MOL 4 9.61219.386 7.165 −0.42 +0.11 +0.113 5.679 ATOM 30 O48 MOL 4 9.440 18.8358.448 −0.25 −0.58 −0.537 5.679 ATOM 31 H48 MOL 4 8.522 18.665 8.598−0.29 +0.49 +0.424 5.679 ATOM 32 C42 MOL 4 9.025 18.395 6.174 −0.31+0.15 +0.113 5.679 ATOM 33 O46 MOL 4 9.679 17.164 6.242 +0.06 −0.72−0.537 5.679 ATOM 34 H46 MOL 4 10.274 17.199 6.980 +0.08 +0.52 +0.4245.679 ATOM 35 C43 MOL 4 9.189 18.930 4.751 −0.21 +0.22 +0.211 5.679 ATOM36 N51 MOL 4 8.476 18.148 3.786 −0.16 −0.76 −0.650 5.679 ATOM 37 H51 MOL4 9.011 17.518 3.171 +0.11 +0.42 +0.440 5.679 ATOM 38 C53 MOL 4 7.12718.198 3.644 −0.23 +0.64 +0.396 5.679 ATOM 39 O54 MOL 4 6.404 18.7804.402 −0.24 −0.92 −0.396 5.679 ATOM 40 C55 MOL 4 6.601 17.477 2.422−0.47 +0.00 +0.000 5.679 ATOM 41 C18 MOL 4 −0.090 20.840 6.844 −0.59+0.12 +0.113 5.679 ATOM 42 O23 MOL 4 −0.579 20.085 5.731 −0.08 −0.57−0.537 5.679 ATOM 43 H23 MOL 4 −1.307 20.627 5.242 +0.04 +0.33 +0.4245.679 ATOM 44 C14 MOL 4 −1.141 20.715 7.972 −0.67 +0.13 +0.113 5.679ATOM 45 O16 MOL 4 −2.432 20.634 7.417 −0.19 −0.57 −0.537 5.679 ATOM 46H16 MOL 4 −2.463 19.870 6.727 +0.06 +0.37 +0.424 5.679 TER ENDMDL MODEL5 USER Run = 5 USER Cluster Rank = 5 USER Number of conformations inthis cluster = 1 USER USER RMSD from reference structure = 7.334 A USERUSER Estimated Free Energy of Binding = −5.24 kcal/mol [= (1) + (3)]USER Estimated Inhibition Constant, Ki = +1.43e−04 [Temperature = 298.15K] USER USER Final Docked Energy = −9.02 kcal/mol [= (1) + (2)] USERUSER (1) Final Intermolecular Energy = −9.91 kcal/mol USER (2) FinalInternal Energy of Ligand = +0.89 kcal/mol USER (3) Torsional FreeEnergy = +4.67 kcal/mol USER USER USER DPF = mx.dpf USER NEWDPF moveudpg_ts.pdbq USER NEWDPF about −1.182000 20.257999 9.670000 USER NEWDPFtran0 4.258166 20.961412 22.698509 USER NEWDPF quat0 0.940329 −0.334487−0.062448 −84.022096 USER NEWDPF ndihe 15 USER NEWDPF dihe0 −23.42 76.46−179.77 −58.39 −10.37 −170.73 176.51 −46.58 124.47 36.92 −166.07 71.70143.39 −62.34 −6.60 USER USER Rank x y z vdW Elec q RMS ATOM 1 N1 MOL 54.800 18.329 22.479 −0.32 −0.30 −0.211 7.334 ATOM 2 C8 MOL 5 5.06818.181 21.123 −0.38 +0.00 +0.000 7.334 ATOM 3 C6 MOL 5 4.107 18.04720.197 −0.37 +0.00 +0.000 7.334 ATOM 4 C5 MOL 5 2.736 18.020 20.603−0.61 +0.66 +0.396 7.334 ATOM 5 O11 MOL 5 1.747 17.909 19.879 +0.01−0.86 −0.396 7.334 ATOM 6 N3 MOL 5 2.534 18.162 21.976 −0.56 −0.73−0.440 7.334 ATOM 7 H3 MOL 5 1.558 18.160 22.305 −0.28 +0.82 +0.4407.334 ATOM 8 C2 MOL 5 3.509 18.305 22.930 −0.61 +0.57 +0.396 7.334 ATOM9 O10 MOL 5 3.237 18.421 24.126 +0.25 −0.53 −0.396 7.334 ATOM 10 C12 MOL5 5.893 18.496 23.446 −0.57 +0.51 +0.324 7.334 ATOM 11 O22 MOL 5 6.62919.640 23.024 −0.20 −0.45 −0.227 7.334 ATOM 12 C20 MOL 5 7.973 19.57323.571 −0.65 +0.20 +0.113 7.334 ATOM 13 C25 MOL 5 8.965 19.977 22.480−0.25 +0.22 +0.113 7.334 ATOM 14 O28 MOL 5 8.646 21.293 22.070 −0.12−0.71 −0.368 7.334 ATOM 15 P29 MOL 5 7.364 21.945 21.423 −0.49 +1.74+1.019 7.334 ATOM 16 O30 MOL 5 6.944 21.085 20.280 −0.01 −0.41 −0.2557.334 ATOM 17 O31 MOL 5 6.370 22.221 22.507 −0.25 −0.60 −0.255 7.334ATOM 18 O32 MOL 5 8.112 23.243 20.873 +0.02 −0.80 −0.510 7.334 ATOM 19P33 MOL 5 7.594 24.656 20.330 −0.27 +1.18 +1.019 7.334 ATOM 20 O35 MOL 57.288 25.352 21.606 +0.03 −0.33 −0.255 7.334 ATOM 21 O36 MOL 5 6.56824.566 19.260 +0.09 −0.23 −0.255 7.334 ATOM 22 O34 MOL 5 8.880 25.30719.592 +0.16 −0.42 −0.368 7.334 ATOM 23 C37 MOL 5 8.911 24.554 17.000−0.40 +0.30 +0.227 7.334 ATOM 24 O39 MOL 5 7.790 25.104 16.884 −0.05−0.29 −0.227 7.334 ATOM 25 C40 MOL 5 7.590 26.535 16.917 −0.27 +0.11+0.113 7.334 ATOM 26 C50 MOL 5 6.179 26.724 16.392 +0.12 +0.11 +0.1137.334 ATOM 27 O61 MOL 5 5.638 27.921 16.828 −0.04 −0.38 −0.537 7.334ATOM 28 H61 MOL 5 5.034 28.235 16.138 −0.12 +0.22 +0.424 7.334 ATOM 29C41 MOL 5 8.672 27.177 16.066 −0.22 +0.09 +0.113 7.334 ATOM 30 O48 MOL 58.623 28.580 16.158 +0.16 −0.35 −0.537 7.334 ATOM 31 H48 MOL 5 7.72328.868 16.118 +0.10 +0.28 +0.424 7.334 ATOM 32 C42 MOL 5 10.038 26.74716.574 −0.18 +0.10 +0.113 7.334 ATOM 33 O46 MOL 5 11.062 27.299 15.804+0.16 −0.39 −0.537 7.334 ATOM 34 H46 MOL 5 10.956 26.976 14.918 +0.10+0.30 +0.424 7.334 ATOM 35 C43 MOL 5 10.163 25.226 16.492 −0.36 +0.24+0.211 7.334 ATOM 36 N51 MOL 5 11.341 24.736 17.145 −0.22 −0.86 −0.6507.334 ATOM 37 H51 MOL 5 11.444 24.896 18.157 +0.10 +0.57 +0.440 7.334ATOM 38 C53 MOL 5 12.326 24.071 16.491 −0.39 +0.61 +0.396 7.334 ATOM 39O54 MOL 5 12.235 23.706 15.353 −0.13 −0.62 −0.396 7.334 ATOM 40 C55 MOL5 13.579 23.848 17.309 −0.48 +0.00 +0.000 7.334 ATOM 41 C18 MOL 5 8.15318.127 24.036 −0.64 +0.13 +0.113 7.334 ATOM 42 O23 MOL 5 7.996 18.05525.456 −0.14 −0.60 −0.537 7.334 ATOM 43 H23 MOL 5 8.064 17.072 25.759−0.24 +0.23 +0.424 7.334 ATOM 44 C14 MOL 5 6.948 17.387 23.410 −0.59+0.12 +0.113 7.334 ATOM 45 O16 MOL 5 6.563 16.313 24.235 −0.16 −0.46−0.537 7.334 ATOM 46 H16 MOL 5 6.374 15.484 23.654 +0.05 +0.34 +0.4247.334 TER ENDMDL MODEL 7 USER Run = 7 USER Cluster Rank = 6 USER Numberof conformations in this cluster = 1 USER USER RMSD from referencestructure = 5.935 A USER USER Estimated Free Energy of Binding = −4.64kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+3.98e−04 [Temperature = 298.15 K] USER USER Final Docked Energy = −8.40kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy = −9.31kcal/mol USER (2) Final Internal Energy of Ligand = +0.91 kcal/mol USER(3) Torsional Free Energy = +4.67 kcal/mol USER USER USER DPF = mx.dpfUSER NEWDPF move udpg_ts.pdbq USER NEWDPF about −1.182000 20.2579999.670000 USER NEWDPF tran0 0.728396 20.563911 17.361005 USER NEWDPFquat0 0.187393 −0.291625 −0.937997 −94.040358 USER NEWDPF ndihe 15 USERNEWDPF dihe0 −75.09 −100.25 −4.22 −6.61 175.81 38.81 179.10 100.24 88.37−17.46 −111.35 35.87 −70.02 43.92 55.17 USER USER Rank x y z vdW Elec qRMS ATOM 1 N1 MOL 6 0.966 20.417 14.679 −0.22 −0.29 −0.211 5.935 ATOM 2C8 MOL 6 −0.196 21.036 14.232 −0.53 +0.00 +0.000 5.935 ATOM 3 C6 MOL 6−1.376 20.404 14.149 −0.63 +0.00 +0.000 5.935 ATOM 4 C5 MOL 6 −1.46219.021 14.500 −0.69 +0.37 +0.396 5.935 ATOM 5 O11 MOL 6 −2.466 18.30914.482 −0.18 −0.27 −0.396 5.935 ATOM 6 N3 MOL 6 −0.261 18.456 14.930−0.39 −0.50 −0.440 5.935 ATOM 7 H3 MOL 6 −0.287 17.464 15.204 −0.36+0.26 +0.440 5.935 ATOM 8 C2 MOL 6 0.949 19.094 15.024 −0.38 +0.67+0.396 5.935 ATOM 9 O10 MOL 6 1.963 18.512 15.412 −0.22 −0.61 −0.3965.935 ATOM 10 C12 MOL 6 2.226 21.166 14.772 −0.43 +0.41 +0.324 5.935ATOM 11 O22 MOL 6 2.609 21.136 16.143 +0.09 −0.29 −0.227 5.935 ATOM 12C20 MOL 6 3.507 22.247 16.414 −0.44 +0.13 +0.113 5.935 ATOM 13 C25 MOL 63.106 22.885 17.745 −0.25 +0.12 +0.113 5.935 ATOM 14 O28 MOL 6 4.16423.729 18.156 +0.32 −0.26 −0.368 5.935 ATOM 15 P29 MOL 6 4.540 25.22717.837 −0.48 +0.83 +1.019 5.935 ATOM 16 O30 MOL 6 5.304 25.240 16.556+0.07 −0.30 −0.255 5.935 ATOM 17 O31 MOL 6 3.302 26.062 17.933 −0.07−0.21 −0.255 5.935 ATOM 18 O32 MOL 6 5.545 25.400 19.065 +0.07 −0.36−0.510 5.935 ATOM 19 P33 MOL 6 5.477 26.241 20.423 −0.26 +0.73 +1.0195.935 ATOM 20 O35 MOL 6 4.008 26.380 20.594 −0.08 −0.18 −0.255 5.935ATOM 21 O36 MOL 6 6.352 27.440 20.449 +0.16 −0.20 −0.255 5.935 ATOM 22O34 MOL 6 6.115 25.262 21.544 −0.06 −0.36 −0.368 5.935 ATOM 23 C37 MOL 68.545 24.417 20.727 −0.27 +0.31 +0.227 5.935 ATOM 24 O39 MOL 6 8.37023.400 21.439 +0.02 −0.37 −0.227 5.935 ATOM 25 C40 MOL 6 7.421 22.35621.127 −0.44 +0.18 +0.113 5.935 ATOM 26 C50 MOL 6 7.815 21.213 22.044−0.54 +0.21 +0.113 5.935 ATOM 27 O61 MOL 6 8.812 21.596 22.923 −0.22−1.09 −0.537 5.935 ATOM 28 H61 MOL 6 8.385 21.844 23.758 +0.08 +0.87+0.424 5.935 ATOM 29 C41 MOL 6 7.538 22.046 19.645 −0.14 +0.20 +0.1135.935 ATOM 30 O48 MOL 6 6.550 21.130 19.239 −0.16 −0.89 −0.537 5.935ATOM 31 H48 MOL 6 6.221 21.376 18.387 +0.07 +0.70 +0.424 5.935 ATOM 32C42 MOL 6 7.319 23.318 18.843 −0.26 +0.16 +0.113 5.935 ATOM 33 O46 MOL 67.441 23.081 17.474 +0.07 −0.89 −0.537 5.935 ATOM 34 H46 MOL 6 6.58723.222 17.084 +0.07 +0.59 +0.424 5.935 ATOM 35 C43 MOL 6 8.371 24.35819.230 −0.26 +0.28 +0.211 5.935 ATOM 36 N51 MOL 6 8.100 25.648 18.666−0.10 −0.66 −0.650 5.935 ATOM 37 H51 MOL 6 7.249 26.145 18.964 +0.11+0.39 +0.440 5.935 ATOM 38 C53 MOL 6 8.914 26.243 17.758 −0.17 +0.38+0.396 5.935 ATOM 39 O54 MOL 6 9.995 25.818 17.460 +0.15 −0.41 −0.3965.935 ATOM 40 C55 MOL 6 8.334 27.485 17.119 −0.17 +0.00 +0.000 5.935ATOM 41 C18 MOL 6 3.351 23.196 15.225 −0.53 +0.11 +0.113 5.935 ATOM 42O23 MOL 6 4.456 23.035 14.331 +0.00 −0.42 −0.537 5.935 ATOM 43 H23 MOL 64.842 23.960 14.093 −0.23 +0.16 +0.424 5.935 ATOM 44 C14 MOL 6 2.09622.666 14.493 −0.55 +0.11 +0.113 5.935 ATOM 45 O16 MOL 6 2.202 22.92113.113 −0.15 −0.45 −0.537 5.935 ATOM 46 H16 MOL 6 3.120 22.600 12.773−0.20 +0.34 +0.424 5.935 TER ENDMDL MODEL 4 USER Run = 4 USER ClusterRank = 7 USER Number of conformations in this cluster = 1 USER USER RMSDfrom reference structure = 7.581 A USER USER Estimated Free Energy ofBinding = −3.96 kcal/mol [= (1) + (3)] USER Estimated InhibitionConstant, Ki = +0.00 [Temperature = 298.15 K] USER USER Final DockedEnergy = −8.34 kcal/mol [= (1) + (2)] USER USER (1) Final IntermolecularEnergy = −8.63 kcal/mol USER (2) Final Internal Energy of Ligand = +0.29kcal/mol USER (3) Torsional Free Energy = +4.67 kcal/mol USER USER USERDPF = mx.dpf USER NEWDPF move udpg_ts.pdbq USER NEWDPF about −1.18200020.257999 9.670000 USER MEWDPF tran0 0.687993 22.244981 19.074452 USERNEWDPF quat0 −0.185683 0.632655 0.751844 15.538127 USER NEWDPF ndihe 15USER NEWDPF dihe0 16.30 169.45 −109.54 −46.75 145.39 −176.15 179.92100.54 −132.69 −69.08 171.23 −52.40 −1.52 −174.35 −13.13 USER USER Rankx y z vdW Elec q RMS ATOM 1 N1 MOL 7 1.511 21.800 16.546 −0.24 −0.29−0.211 7.581 ATOM 2 C8 MOL 7 2.013 23.038 16.162 −0.51 +0.00 +0.0007.581 ATOM 3 C6 MOL 7 1.236 24.037 15.719 −0.70 +0.00 +0.000 7.581 ATOM4 C5 MOL 7 −0.174 23.833 15.596 −0.78 +0.55 +0.396 7.581 ATOM 5 O11 MOL7 −1.014 24.647 15.213 −0.53 −0.64 −0.396 7.581 ATOM 6 N3 MOL 7 −0.61322.568 15.987 −0.45 −0.59 −0.440 7.581 ATOM 7 H3 MOL 7 −1.625 22.38715.924 +0.04 +0.56 +0.440 7.581 ATOM 8 C2 MOL 7 0.173 21.541 16.446−0.55 +0.60 +0.396 7.581 ATOM 9 O10 MOL 7 −0.304 20.451 16.765 −0.30−0.77 −0.396 7.581 ATOM 10 C12 MOL 7 2.409 20.749 17.047 −0.39 +0.46+0.324 7.581 ATOM 11 O22 MOL 7 3.199 21.351 18.066 +0.03 −0.30 −0.2277.581 ATOM 12 C20 MOL 7 4.421 20.585 18.239 −0.35 +0.15 +0.113 7.581ATOM 13 C25 MOL 7 5.592 21.559 18.378 −0.35 +0.15 +0.113 7.581 ATOM 14O28 MOL 7 5.547 22.449 17.279 −0.02 −0.47 −0.368 7.581 ATOM 15 P29 MOL 76.063 23.924 17.059 −0.48 +1.21 +1.019 7.581 ATOM 16 O30 MOL 7 5.55024.392 15.740 +0.05 −0.36 −0.255 7.581 ATOM 17 O31 MOL 7 5.733 24.73118.276 +0.06 −0.22 −0.255 7.581 ATOM 18 O32 MOL 7 7.604 23.532 16.931−0.04 −0.77 −0.510 7.581 ATOM 19 P33 MOL 7 8.914 24.360 16.536 −0.40+1.40 +1.019 7.581 ATOM 20 O35 MOL 7 8.329 25.413 15.668 +0.10 −0.38−0.255 7.581 ATOM 21 O36 MOL 7 10.045 23.530 16.050 +0.22 −0.42 −0.2557.581 ATOM 22 O34 MOL 7 9.447 24.974 17.937 +0.10 −0.46 −0.368 7.581ATOM 23 C37 MOL 7 11.332 26.843 17.444 −0.11 +0.19 +0.227 7.581 ATOM 24O39 MOL 7 11.805 26.584 18.575 +0.21 −0.20 −0.227 7.581 ATOM 25 C40 MOL7 12.490 25.353 18.896 −0.17 +0.13 +0.113 7.581 ATOM 26 C50 MOL 7 13.17225.642 20.221 −0.10 +0.11 +0.113 7.581 ATOM 27 O61 MOL 7 13.316 24.49020.973 +0.15 −0.63 −0.537 7.581 ATOM 28 H61 MOL 7 13.635 24.753 21.850+0.11 +0.45 +0.424 7.581 ATOM 29 C41 MOL 7 13.439 25.034 17.754 −0.26+0.13 +0.113 7.581 ATOM 30 O48 MOL 7 14.044 23.777 17.933 −0.02 −0.77−0.537 7.581 ATOM 31 H48 MOL 7 13.380 23.129 18.118 +0.06 +0.83 +0.4247.581 ATOM 32 C42 MOL 7 12.659 24.969 16.451 −0.40 +0.13 +0.113 7.581ATOM 33 O46 MOL 7 13.499 24.700 15.371 +0.03 −0.61 −0.537 7.581 ATOM 34H46 MOL 7 14.354 24.485 15.722 +0.07 +0.52 +0.424 7.581 ATOM 35 C43 MOL7 11.980 26.313 16.189 −0.25 +0.18 +0.211 7.581 ATOM 36 N51 MOL 7 11.06326.259 15.089 −0.23 −0.53 −0.650 7.581 ATOM 37 H51 MOL 7 10.223 25.67015.178 +0.09 +0.43 +0.440 7.581 ATOM 38 C53 MOL 7 11.250 26.949 13.936−0.38 +0.23 +0.396 7.581 ATOM 39 O54 MOL 7 12.110 27.772 13.790 +0.02−0.20 −0.396 7.581 ATOM 40 C55 MOL 7 10.297 26.576 12.822 −0.42 +0.00+0.000 7.581 ATOM 41 C18 MOL 7 4.525 19.697 16.998 −0.39 +0.14 +0.1137.581 ATOM 42 O23 MOL 7 4.112 18.367 17.322 +0.05 −0.58 −0.537 7.581ATOM 43 H23 MOL 7 4.317 17.741 16.528 −0.07 +0.32 +0.424 7.581 ATOM 44C14 MOL 7 3.462 20.280 16.040 −0.41 +0.14 +0.113 7.581 ATOM 45 O16 MOL 72.942 19.259 15.222 −0.14 −0.76 −0.537 7.581 ATOM 46 H16 MOL 7 3.13518.343 15.652 −0.11 +0.43 +0.424 7.581 TER ENDMDL MODEL 8 USER Run = 8USER Cluster Rank = 8 USER Number of conformations in this cluster = 1USER USER RMSD from reference structure = 6.030 A USER USER EstimatedFree Energy of Binding = −4.59 kcal/mol [= (1) + (3)] USER EstimatedInhibition Constant, Ki = +4.31e−04 [Temperature = 298.15 K] USER USERFinal Docked Energy = −8.23 kcal/mol [= (1) + (2)] USER USER (1) FinalIntermolecular Energy = −9.26 kcal/mol USER (2) Final Internal Energy ofLigand = +1.03 kcal/mol USER (3) Torsional Free Energy = +4.67 kcal/molUSER USER USER DPF = mx.dpf USER NEWDPF move udpg_ts.pdbq USER NEWDPFabout −1.182000 20.257999 9.670000 USER NEWDPF tran0 −2.524830 21.6824219.725723 USER NEWDPF quat0 −0.593757 0.591535 0.545472 −179.267390 USERNEWDPF ndihe 15 USER NEWDPF dihe0 119.04 86.54 −179.91 −10.45 161.02−165.63 135.14 34.90 −64.03 173.46 −62.67 57.63 −14.25 22.76 −179.97USER USER Rank x y z vdW Elec q RMS ATOM 1 N1 MOL 8 −0.938 19.505 9.614−0.36 −0.28 −0.211 6.030 ATOM 2 C8 MOL 8 −1.812 18.470 9.922 −0.72 +0.00+0.000 6.030 ATOM 3 C6 MOL 8 −2.148 18.144 11.180 −0.71 +0.00 +0.0006.030 ATOM 4 C5 MOL 8 −1.567 18.861 12.272 −0.69 +0.41 +0.396 6.030 ATOM5 O11 MOL 8 −1.775 18.686 13.472 −0.07 −0.31 −0.396 6.030 ATOM 6 N3 MOL8 −0.690 19.880 11.897 −0.36 −0.56 −0.440 6.030 ATOM 7 H3 MOL 8 −0.26220.426 12.657 +0.08 +0.55 +0.440 6.030 ATOM 8 C2 MOL 8 −0.345 20.22310.615 −0.54 +0.52 +0.396 6.030 ATOM 9 O10 MOL 8 0.444 21.139 10.378+0.21 −0.50 −0.396 6.030 ATOM 10 C12 MOL 8 −0.626 19.832 8.216 −0.61+0.38 +0.324 6.030 ATOM 11 O22 MOL 8 0.764 19.576 8.046 −0.04 −0.34−0.227 6.030 ATOM 12 C20 MOL 8 1.256 20.341 6.913 −0.52 +0.16 +0.1136.030 ATOM 13 C25 MOL 8 2.605 20.957 7.289 −0.30 +0.21 +0.113 6.030 ATOM14 O28 MOL 8 3.419 20.958 6.132 +0.06 −0.67 −0.368 6.030 ATOM 15 P29 MOL8 4.457 21.986 5.539 −0.41 +1.25 +1.019 6.030 ATOM 16 O30 MOL 8 3.72323.245 5.227 +0.08 −0.24 −0.255 6.030 ATOM 17 O31 MOL 8 5.635 22.0616.461 −0.07 −0.32 −0.255 6.030 ATOM 18 O32 MOL 8 4.730 21.173 4.193+0.10 −0.60 −0.510 6.030 ATOM 19 P33 MOL 8 5.322 19.718 3.895 −0.41+1.58 +1.019 6.030 ATOM 20 O35 MOL 8 6.067 19.970 2.636 +0.14 −0.25−0.255 6.030 ATOM 21 O36 MOL 8 4.325 18.620 3.970 −0.15 −0.52 −0.2556.030 ATOM 22 O34 MOL 8 6.327 19.424 5.131 −0.21 −0.83 −0.368 6.030 ATOM23 C37 MOL 8 8.866 19.936 4.370 −0.14 +0.21 +0.227 6.030 ATOM 24 O39 MOL8 9.052 20.418 5.512 +0.15 −0.20 −0.227 6.030 ATOM 25 C40 MOL 8 9.11319.625 6.719 −0.39 +0.11 +0.113 6.030 ATOM 26 C50 MOL 8 9.695 20.5697.754 −0.44 +0.08 +0.113 6.030 ATOM 27 O61 MOL 8 9.448 20.118 9.039+0.01 −0.26 −0.537 6.030 ATOM 28 H61 MOL 8 8.496 20.205 9.199 −0.39−0.09 +0.424 6.030 ATOM 29 C41 MOL 8 9.965 18.401 6.430 −0.35 +0.12+0.113 6.030 ATOM 30 O48 MOL 8 9.960 17.512 7.520 +0.01 −0.70 −0.5376.030 ATOM 31 H48 MOL 8 9.891 18.001 8.327 +0.05 +0.55 +0.424 6.030 ATOM32 C42 MOL 8 9.387 17.650 5.243 −0.22 +0.14 +0.113 6.030 ATOM 33 O46 MOL8 10.155 16.528 4.930 +0.07 −0.58 −0.537 6.030 ATOM 34 H46 MOL 8 11.02216.834 4.695 +0.11 +0.39 +0.424 6.030 ATOM 35 C43 MOL 8 9.372 18.5604.015 −0.18 +0.20 +0.211 6.030 ATOM 36 N51 MOL 8 8.651 17.987 2.916−0.11 −0.61 −0.650 6.030 ATOM 37 H51 MOL 8 7.969 17.241 3.111 +0.09+0.51 +0.440 6.030 ATOM 38 C53 MOL 8 8.827 18.384 1.630 −0.11 +0.28+0.396 6.030 ATOM 39 O54 MOL 8 9.481 19.338 1.316 +0.22 −0.24 −0.3966.030 ATOM 40 C55 MOL 8 8.148 17.501 0.606 −0.18 +0.00 +0.000 6.030 ATOM41 C18 MOL 8 0.179 21.389 6.628 −0.58 +0.11 +0.113 6.030 ATOM 42 O23 MOL8 −0.607 20.978 5.506 −0.06 −0.46 −0.537 6.030 ATOM 43 H23 MOL 8 −0.74721.780 4.873 +0.07 +0.26 +0.424 6.030 ATOM 44 C14 MOL 8 −0.737 21.3207.872 −0.61 +0.12 +0.113 6.030 ATOM 45 O16 MOL 8 −2.059 21.645 7.512−0.24 −0.51 −0.537 6.030 ATOM 46 H16 MOL 8 −2.254 21.293 6.564 +0.06+0.29 +0.424 6.030 TER ENDMDL MODEL 2 USER Run = 2 USER Cluster Rank = 9USER Number of conformations in this cluster = 1 USER USER RMSD fromreference structure = 6.255 A USER USER Estimated Free Energy of Binding= −3.12 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+0.01 [Temperature = 298.15 K] USER USER Final Docked Energy = −6.79kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy = −7.79kcal/mol USER (2) Final Internal Energy of Ligand = +1.00 kcal/mol USER(3) Torsional Free Energy = +4.67 kcal/mol USER USER USER DPF = mx.dpfUSER NEWDPF move udpg_ts.pdbq USER NEWDPF about −1.182000 20.2579999.670000 USER NEWDPF tran0 4.648066 21.814162 20.321720 USER NEWDPFquat0 0.730047 −0.671498 0.126969 −68.129830 USER NEWDPF ndihe 15 USERNEWDPF dihe0 146.22 −18.60 168.63 −55.42 −87.95 76.92 159.06 −61.03179.91 −154.80 37.43 72.09 −176.34 −24.18 16.94 USER USER Rank x y z vdWElec q RMS ATOM 1 N1 MOL 9 3.935 19.496 19.144 −0.21 −0.30 −0.211 6.255ATOM 2 C8 MOL 9 4.140 19.760 17.795 −0.33 +0.00 +0.000 6.255 ATOM 3 C6MOL 9 3.247 20.407 17.031 −0.36 +0.00 +0.000 6.255 ATOM 4 C5 MOL 9 2.00520.826 17.601 −0.44 +0.65 +0.396 6.255 ATOM 5 O11 MOL 9 1.093 21.43017.037 −0.07 −0.64 −0.396 6.255 ATOM 6 N3 MOL 9 1.856 20.523 18.955−0.26 −1.00 −0.440 6.255 ATOM 7 H3 MOL 9 0.979 20.821 19.403 +0.09 +1.46+0.440 6.255 ATOM 8 C2 MOL 9 2.765 19.867 19.745 −0.44 +0.77 +0.3966.255 ATOM 9 O10 MOL 9 2.545 19.638 20.935 −0.46 −0.92 −0.396 6.255 ATOM10 C12 MOL 9 4.960 18.804 19.937 −0.33 +0.44 +0.324 6.255 ATOM 11 O22MOL 9 5.924 19.789 20.292 +0.05 −0.34 −0.227 6.255 ATOM 12 C20 MOL 97.186 19.136 20.599 −0.40 +0.19 +0.113 6.255 ATOM 13 C25 MOL 9 8.31919.937 19.955 −0.13 +0.23 +0.113 6.255 ATOM 14 O28 MOL 9 8.870 20.78220.947 −0.04 −0.74 −0.368 6.255 ATOM 15 P29 MOL 9 8.328 21.337 22.320−0.55 +1.94 +1.019 6.255 ATOM 16 O30 MOL 9 6.956 21.871 22.084 −0.15−0.50 −0.255 6.255 ATOM 17 O31 MOL 9 8.509 20.283 23.367 −0.16 −0.48−0.255 6.255 ATOM 18 O32 MOL 9 9.366 22.545 22.420 −0.26 −1.01 −0.5106.255 ATOM 19 P33 MOL 9 9.985 23.547 21.338 −0.37 +1.70 +1.019 6.255ATOM 20 O35 MOL 9 11.409 23.125 21.348 +0.24 −0.48 −0.255 6.255 ATOM 21O36 MOL 9 9.624 24.973 21.541 +0.14 −0.34 −0.255 6.255 ATOM 22 O34 MOL 99.258 23.149 19.947 −0.06 −0.74 −0.368 6.255 ATOM 23 C37 MOL 9 8.86425.371 18.465 −0.20 +0.25 +0.227 6.255 ATOM 24 O39 MOL 9 10.040 25.70018.747 +0.17 −0.24 −0.227 6.255 ATOM 25 C40 MOL 9 11.209 25.030 18.222−0.26 +0.14 +0.113 6.255 ATOM 26 C50 MOL 9 12.352 25.975 18.543 −0.12+0.11 +0.113 6.255 ATOM 27 O61 MOL 9 12.253 26.462 19.834 +0.22 −0.48−0.537 6.255 ATOM 28 H61 MOL 9 11.320 26.675 19.994 +0.12 +0.38 +0.4246.255 ATOM 29 C41 MOL 9 10.984 24.792 16.739 −0.38 +0.14 +0.113 6.255ATOM 30 O48 MOL 9 12.024 24.024 16.185 −0.07 −0.81 −0.537 6.255 ATOM 31H48 MOL 9 12.267 24.380 15.343 +0.05 +0.54 +0.424 6.255 ATOM 32 C42 MOL9 9.699 24.005 16.542 −0.24 +0.17 +0.113 6.255 ATOM 33 O46 MOL 9 9.44323.783 15.188 −0.39 −0.92 −0.537 6.255 ATOM 34 H46 MOL 9 9.163 24.60914.814 +0.05 +0.59 +0.424 6.255 ATOM 35 C43 MOL 9 8.520 24.791 17.115−0.37 +0.27 +0.211 6.255 ATOM 36 N51 MOL 9 7.312 24.021 17.150 −0.30−0.87 −0.650 6.255 ATOM 37 H51 MOL 9 7.358 23.050 17.489 +0.06 +0.72+0.440 6.255 ATOM 38 C53 MOL 9 6.110 24.514 16.758 −0.45 +0.49 +0.3966.255 ATOM 39 O54 MOL 9 5.923 25.668 16.491 −0.02 −0.50 −0.396 6.255ATOM 40 C55 MOL 9 5.014 23.476 16.653 −0.49 +0.00 +0.000 6.255 ATOM 41C18 MOL 9 7.060 17.720 20.035 −0.43 +0.16 +0.113 6.255 ATOM 42 O23 MOL 96.779 16.803 21.097 −0.04 −0.60 −0.537 6.255 ATOM 43 H23 MOL 9 6.69115.850 20.712 +0.08 +0.42 +0.424 6.255 ATOM 44 C14 MOL 9 5.793 17.78819.150 −0.33 +0.14 +0.113 6.255 ATOM 45 O16 MOL 9 5.153 16.534 19.131+0.09 −0.55 −0.537 6.255 ATOM 46 H16 MOL 9 4.134 16.669 19.074 +0.10+0.45 +0.424 6.255 TER ENDMDL MODEL 3 USER Run = 3 USER Cluster Rank =10 USER Number of conformations in this cluster = 1 USER USER RMSD fromreference structure = 6.976 A USER USER Estimated Free Energy of Binding= −2.58 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+0.01 [Temperature = 298.15 K] USER USER Final Docked Energy = −5.75kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy = −7.25kcal/mol USER (2) Final Internal Energy of Ligand = +1.50 kcal/mol USER(3) Torsional Free Energy = +4.67 kcal/mol USER USER USER DPF = mx.dpfUSER NEWDPF move udpg_ts.pdbq USER NEWDPF about −1.182000 20.2579999.670000 USER NEWDPF tran0 1.794389 24.856810 6.189465 USER NEWDPF quat0−0.641019 0.660766 0.390492 108.131136 USER NEWDPF ndihe 15 USER NEWDPFdihe0 −168.84 26.97 161.52 −61.69 164.44 −153.50 −175.69 −33.16 117.0812.90 −159.50 122.88 −63.07 68.07 −67.91 USER USER Rank x y z vdW Elec qRMS ATOM 1 N1 MOL 10 1.826 22.251 5.499 −0.27 −0.21 −0.211 6.976 ATOM 2C8 MOL 10 0.906 22.196 4.459 −0.45 +0.00 +0.000 6.976 ATOM 3 C6 MOL 10−0.419 22.114 4.656 −0.56 +0.00 +0.000 6.976 ATOM 4 C5 MOL 10 −0.92922.045 5.990 −0.58 +0.27 +0.396 6.976 ATOM 5 O11 MOL 10 −2.109 21.9726.333 −0.21 −0.22 −0.396 6.976 ATOM 6 N3 MOL 10 0.045 22.094 6.987 −0.38−0.40 −0.440 6.976 ATOM 7 H3 MOL 10 −0.287 22.060 7.962 +0.05 +0.44+0.440 6.976 ATOM 8 C2 MOL 10 1.400 22.183 6.796 −0.61 +0.42 +0.3966.976 ATOM 9 O10 MOL 10 2.189 22.216 7.741 −0.11 −0.50 −0.396 6.976 ATOM10 C12 MOL 10 3.264 22.365 5.222 −0.40 +0.34 +0.324 6.976 ATOM 11 O22MOL 10 3.406 22.299 3.807 +0.13 −0.21 −0.227 6.976 ATOM 12 C20 MOL 104.759 21.880 3.480 −0.20 +0.10 +0.113 6.976 ATOM 13 C25 MOL 10 4.69120.849 2.353 −0.22 +0.10 +0.113 6.976 ATOM 14 O28 MOL 10 5.979 20.2842.204 +0.16 −0.32 −0.368 6.976 ATOM 15 P29 MOL 10 6.680 19.009 2.814−0.28 +1.16 +1.019 6.976 ATOM 16 O30 MOL 10 5.677 18.298 3.656 −0.26−0.55 −0.255 6.976 ATOM 17 O31 MOL 10 7.340 18.251 1.705 +0.15 −0.21−0.255 6.976 ATOM 18 O32 MOL 10 7.691 19.818 3.746 +0.15 −0.55 −0.5106.976 ATOM 19 P33 MOL 10 9.089 19.445 4.426 −0.15 +0.98 +1.019 6.976ATOM 20 O35 MOL 10 9.868 19.004 3.241 +0.21 −0.20 −0.255 6.976 ATOM 21O36 MOL 10 8.980 18.570 5.620 +0.06 −0.32 −0.255 6.976 ATOM 22 O34 MOL10 9.647 20.848 5.013 +0.20 −0.28 −0.368 6.976 ATOM 23 C37 MOL 10 8.49221.349 7.401 −0.36 +0.14 +0.227 6.976 ATOM 24 O39 MOL 10 9.215 20.4437.878 −0.01 −0.15 −0.227 6.976 ATOM 25 C40 MOL 10 10.644 20.564 8.054−0.44 +0.09 +0.113 6.976 ATOM 26 C50 MOL 10 11.005 19.404 8.964 −0.59+0.11 +0.113 6.976 ATOM 27 O61 MOL 10 12.376 19.297 9.120 −0.15 −0.68−0.537 6.976 ATOM 28 H61 MOL 10 12.782 20.034 8.637 +0.09 +0.45 +0.4246.976 ATOM 29 C41 MOL 10 10.928 21.937 8.638 −0.40 +0.08 +0.113 6.976ATOM 30 O48 MOL 10 12.312 22.180 8.713 +0.01 −0.41 −0.537 6.976 ATOM 31H48 MOL 10 12.634 21.914 9.562 +0.05 +0.40 +0.424 6.976 ATOM 32 C42 MOL10 10.339 23.005 7.731 −0.34 +0.07 +0.113 6.976 ATOM 33 O46 MOL 1010.559 24.283 8.245 +0.12 −0.43 −0.537 6.976 ATOM 34 H46 MOL 10 9.90624.435 8.916 +0.07 +0.32 +0.424 6.976 ATOM 35 C43 MOL 10 8.828 22.8057.613 −0.32 +0.10 +0.211 6.976 ATOM 36 N51 MOL 10 8.240 23.646 6.613−0.15 −0.38 −0.650 6.976 ATOM 37 H51 MOL 10 8.446 23.450 5.624 +0.11+0.28 +0.440 6.976 ATOM 38 C53 MOL 10 7.424 24.689 6.911 −0.33 +0.22+0.396 6.976 ATOM 39 O54 MOL 10 7.006 24.907 8.013 −0.05 −0.12 −0.3966.976 ATOM 40 C55 MOL 10 7.101 25.584 5.736 −0.20 +0.00 +0.000 6.976ATOM 41 C18 MOL 10 5.334 21.311 4.778 −0.32 +0.14 +0.113 6.976 ATOM 42O23 MOL 10 6.201 22.275 5.383 +0.12 −0.52 −0.537 6.976 ATOM 43 H23 MOL10 6.501 21.933 6.309 +0.09 +0.45 +0.424 6.976 ATOM 44 C14 MOL 10 4.09921.173 5.698 −0.42 +0.18 +0.113 6.976 ATOM 45 O16 MOL 10 4.481 21.3437.042 −0.03 −1.09 −0.537 6.976 ATOM 46 H16 MOL 10 5.195 22.083 7.105+0.05 +0.60 +0.424 6.976 TER

[0599] TABLE 20 CLUSTERING HISTOGRAM Lowest Mean Num Cluster DockedDocked in Histogram Rank Energy Run Energy Clus 5 10 15 20 25 30 35 1−4.88 62 −4.88 1 # 2 −3.49 27 −3.49 1 # 3 −3.31 44 −3.31 1 # 4 −3.10 87−3.10 1 # 5 −2.97 63 −2.97 1 # 6 −2.93 49 −2.93 1 # 7 −2.64 47 −2.64 1 #8 −2.39 32 −2.39 1 # 9 −2.23 28 −2.23 1 # 10 −2.08 82 −2.08 1 # 11 −2.0584 −2.05 1 # 12 −2.03 55 −2.03 1 # 13 −1.88 99 −1.88 1 # 14 −1.75 8−1.75 1 # 15 −1.75 88 −1.75 1 # 16 −1.68 58 −1.68 1 # 17 −1.66 34 −1.661 # 18 −0.87 77 −0.87 1 # 19 −0.82 29 −0.82 1 # 20 −0.67 38 −0.67 1 #LOWEST ENERGY DOCKED CONFORMATION from EACH CLUSTER Residue number willbe set to the conformation's cluster rank. MODEL 62 USER Run = 62 USERCluster Rank = 1 USER Number of conformations in this cluster = 1 USERUSER RMSD from reference structure = 3.876 A USER USER Estimated FreeEnergy of Binding = −1.78 kcal/mol [= (1) + (3)] USER EstimatedInhibition Constant, Ki = +0.05 [Temperature = 298.15 K] USER USER FinalDocked Energy = −4.88 kcal/mol [= (1) + (2)] USER USER (1) FinalIntermolecular Energy = −6.76 kcal/mol USER (2) Final Internal Energy ofLigand = +1.88 kcal/mol USER (3) Torsional Free Energy = +4.98 kcal/molUSER USER USER DPF = new_oli.dpf USER NEWDPF move mohan_oligo.pdbq USERNEWDPF about 0.538000 27.870001 21.982000 USER NEWDPF tran0 4.54422027.873043 21.501519 USER NEWDPF quat0 0.566684 0.230230 −0.79111535.808387 USER NEWDPF ndihe 16 USER NEWDPF dihe0 −166.16 −114.38 178.16−68.11 −15.89 −14.65 −9.73 −13.78 88.51 −27.33 −13.36 65.20 29.45 −21.54−14.43 0.01 USER USER Rank x y z vdW Elec q RMS ATOM 1 C5 MAN 1 5.12722.402 17.233 −0.31 +0.11 +0.113 3.876 ATOM 2 HO4 MAN 1 6.555 22.32719.496 +0.09 +0.43 +0.424 3.876 ATOM 3 O4 MAN 1 6.139 21.437 19.185+0.05 −0.54 −0.537 3.876 ATOM 4 O5 MAN 1 3.885 22.914 16.698 +0.01 −0.23−0.227 3.876 ATOM 5 HO2 MAN 1 0.974 22.288 18.411 −0.24 −0.26 +0.4243.876 ATOM 6 O2 MAN 1 1.945 21.960 18.501 +0.07 +0.00 −0.537 3.876 ATOM7 C2 MAN 1 2.782 23.050 18.834 −0.45 +0.07 +0.113 3.876 ATOM 8 C1 MAN 13.180 23.798 17.573 −0.43 +0.20 +0.227 3.876 ATOM 9 C4 MAN 1 4.88621.688 18.574 −0.29 +0.10 +0.113 3.876 ATOM 10 O3 MAN 1 3.673 21.77520.662 −0.09 −0.63 −0.537 3.876 ATOM 11 HO3 MAN 1 3.200 22.380 21.348−0.04 +0.54 +0.424 3.876 ATOM 12 C3 MAN 1 4.038 22.542 19.527 −0.37+0.11 +0.113 3.876 ATOM 13 C6 MAN 1 5.715 21.472 16.185 +0.11 +0.09+0.113 3.876 ATOM 14 O6 MAN 1 4.839 20.388 15.903 +0.09 −0.42 −0.5373.876 ATOM 15 H6 MAN 1 5.012 19.624 16.571 +0.10 +0.37 +0.424 3.876 ATOM16 O3 MAN 1 3.958 24.891 17.945 +0.05 −0.22 −0.227 3.876 ATOM 17 C3 MAN1 3.271 26.144 17.991 −0.36 +0.10 +0.113 3.876 ATOM 18 C2 MAN 1 4.27327.235 17.628 −0.37 +0.11 +0.113 3.876 ATOM 19 O2 MAN 1 5.465 27.07418.386 +0.15 −0.51 −0.537 3.876 ATOM 20 HO2 MAN 1 5.896 27.995 18.548+0.11 +0.39 +0.424 3.876 ATOM 21 C1 MAN 1 3.680 28.598 17.898 −0.33+0.19 +0.227 3.876 ATOM 22 O4 NAG 1 4.628 29.570 17.644 +0.02 −0.20−0.227 3.876 ATOM 23 C4 NAG 1 4.533 30.798 18.376 −0.26 +0.10 +0.1133.876 ATOM 24 C5 NAG 1 3.760 31.824 17.520 −0.28 +0.10 +0.113 3.876 ATOM25 C6 NAG 1 2.258 31.594 17.485 −0.50 +0.13 +0.113 3.876 ATOM 26 O6 NAG1 1.547 32.647 18.123 −0.13 −0.82 −0.537 3.876 ATOM 27 H6 NAG 1 2.08933.521 18.050 +0.08 +0.48 +0.424 3.876 ATOM 28 O5 NAG 1 3.938 33.13418.041 +0.06 −0.19 −0.227 3.876 ATOM 29 C1 NAG 1 5.292 33.537 18.020−0.22 +0.10 +0.113 3.876 ATOM 30 C2 NAG 1 6.027 32.720 19.095 −0.11+0.17 +0.211 3.876 ATOM 31 N2 NAG 1 7.414 33.113 19.205 −0.03 −0.51−0.650 3.876 ATOM 32 HN2 NAG 1 8.087 32.825 18.482 +0.11 +0.39 +0.4403.876 ATOM 33 C7 NAG 1 7.824 33.846 20.237 −0.02 +0.27 +0.396 3.876 ATOM34 O7 NAG 1 7.070 34.221 21.134 +0.23 −0.25 −0.396 3.876 ATOM 35 C8 NAG1 9.293 34.227 20.282 −0.01 +0.00 +0.000 3.876 ATOM 36 C3 NAG 1 5.95731.248 18.706 −0.15 +0.10 +0.113 3.876 ATOM 37 O3 NAG 1 6.461 30.44519.763 +0.21 −0.43 −0.537 3.876 ATOM 38 HO3 NAG 1 5.793 30.448 20.547+0.12 +0.32 +0.424 3.876 ATOM 39 O5 MAN 1 3.264 28.683 19.270 +0.09−0.18 −0.227 3.876 ATOM 40 C5 MAN 1 2.169 27.800 19.536 −0.36 +0.08+0.113 3.876 ATOM 41 C6 MAN 1 1.521 28.224 20.861 −0.30 +0.08 +0.1133.876 ATOM 42 O6 MAN 1 2.427 28.061 21.982 +0.13 −0.18 −0.227 3.876 ATOM43 C1 MAN 1 2.000 28.652 23.193 −0.15 +0.18 +0.227 3.876 ATOM 44 O5 MAN1 1.042 27.877 23.936 +0.11 −0.19 −0.227 3.876 ATOM 45 C5 MAN 1 1.57026.707 24.611 −0.40 +0.11 +0.113 3.876 ATOM 46 C6 MAN 1 0.413 25.95925.267 −0.57 +0.11 +0.113 3.876 ATOM 47 O6 MAN 1 −0.776 26.775 25.276−0.03 −0.22 −0.227 3.876 ATOM 48 C1 MAN 1 −1.424 26.787 26.523 −0.54+0.26 +0.227 3.876 ATOM 49 O5 MAN 1 −0.520 26.994 27.611 −0.12 −0.36−0.227 3.876 ATOM 50 C5 MAN 1 0.217 28.239 27.550 −0.35 +0.11 +0.1133.876 ATOM 51 C6 MAN 1 1.108 28.294 28.774 −0.48 +0.09 +0.113 3.876 ATOM52 O6 MAN 1 2.061 27.241 28.767 −0.27 −0.45 −0.537 3.876 ATOM 53 H6 MAN1 1.629 26.388 28.383 +0.01 +0.69 +0.424 3.876 ATOM 54 C4 MAN 1 −0.73829.437 27.500 −0.21 +0.10 +0.113 3.876 ATOM 55 O4 MAN 1 0.018 30.60227.214 +0.20 −0.38 −0.537 3.876 ATOM 56 HO4 MAN 1 −0.508 31.203 26.564+0.12 +0.31 +0.424 3.876 ATOM 57 C3 MAN 1 −1.824 29.264 26.432 −0.26+0.12 +0.113 3.876 ATOM 58 O3 MAN 1 −2.808 30.277 26.585 +0.13 −0.52−0.537 3.876 ATOM 59 HO3 MAN 1 −2.983 30.726 25.674 +0.10 +0.44 +0.4243.876 ATOM 60 C2 MAN 1 −2.490 27.887 26.527 −0.47 +0.15 +0.113 3.876ATOM 61 O2 MAN 1 −3.269 27.805 27.712 +0.04 −0.84 −0.537 3.876 ATOM 62HO2 MAN 1 −3.591 28.747 27.977 +0.09 +0.50 +0.424 3.876 ATOM 63 C4 MAN 12.673 27.115 25.593 −0.36 +0.11 +0.113 3.876 ATOM 64 O4 MAN 1 3.18225.968 26.257 −0.01 −0.52 −0.537 3.876 ATOM 65 HO4 MAN 1 2.725 25.86927.175 −0.24 +0.30 +0.424 3.876 ATOM 66 C3 MAN 1 3.773 27.781 24.763−0.21 +0.11 +0.113 3.876 ATOM 67 O3 MAN 1 4.964 28.082 25.542 +0.16−0.16 −0.227 3.876 ATOM 68 C1 BDG 1 6.229 27.728 24.980 −0.14 +0.17+0.227 3.876 ATOM 69 C2 BDG 1 7.321 27.781 26.073 −0.17 +0.06 +0.1133.876 ATOM 70 O22 BDG 1 8.543 27.273 25.531 +0.19 −0.07 −0.113 3.876ATOM 71 C3 BDG 1 7.560 29.233 26.551 −0.13 +0.05 +0.113 3.876 ATOM 72 O3BDG 1 8.657 29.271 27.430 +0.15 −0.18 −0.537 3.876 ATOM 73 HO3 BDG 18.752 30.195 27.728 +0.11 +0.16 +0.424 3.876 ATOM 74 C4 BDG 1 7.80130.211 25.373 −0.03 +0.06 +0.113 3.876 ATOM 75 O4 BDG 1 7.843 31.53025.864 +0.22 −0.28 −0.537 3.876 ATOM 76 HO4 BDG 1 8.020 32.114 25.105+0.12 +0.23 +0.424 3.876 ATOM 77 C5 BDG 1 6.694 30.056 24.287 −0.02+0.07 +0.113 3.876 ATOM 78 C6 BDG 1 6.973 30.868 22.990 +0.00 +0.07+0.113 3.876 ATOM 79 O6 BDG 1 6.930 32.258 23.234 +0.24 −0.33 −0.5373.876 ATOM 80 H6 BDG 1 7.101 32.690 22.395 +0.12 +0.26 +0.424 3.876 ATOM81 O BDG 1 6.554 28.663 23.911 +0.22 −0.16 −0.227 3.876 ATOM 82 C2 MAN 13.210 29.032 24.073 −0.09 +0.09 +0.113 3.876 ATOM 83 O2 MAN 1 2.80029.973 25.055 +0.22 −0.37 −0.537 3.876 ATOM 84 HO2 MAN 1 2.657 30.89324.614 +0.12 +0.28 +0.424 3.876 ATOM 85 C4 MAN 1 2.652 26.350 19.396−0.39 +0.07 +0.113 3.876 ATOM 86 O4 MAN 1 1.555 25.464 19.565 +0.33−0.12 −0.537 3.876 ATOM 87 HO4 MAN 1 0.705 26.006 19.778 −0.08 +0.12+0.424 3.876 TER ENDMDL MODEL 27 USER Run = 27 USER Cluster Rank = 2USER Number of conformations in this cluster = 1 USER USER RMSD fromreference structure = 3.931 A USER USER Estimated Free Energy of Binding= −1.62 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+0.06 [Temperature = 298.15 K] USER USER Final Docked Energy = −3.49kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy = −6.60kcal/mol USER (2) Final Internal Energy of Ligand = +3.11 kcal/mol USER(3) Torsional Free Energy = +4.98 kcal/mol USER USER USER DPF =new_oli.dpf USER NEWDPF move mohan_oligo.pdbq USER NEWDPF about 0.53800027.870001 21.982000 USER NEWDPF tran0 1.694189 32.372144 19.337776 USERNEWDPF quat0 0.714653 −0.681071 −0.159419 −108.396039 USER NEWDPF ndihe16 USER NEWDPF dihe0 167.89 69.65 140.96 −36.25 57.89 42.00 −34.82 2.3636.25 −118.50 140.55 0.05 79.72 −39.12 32.62 −69.59 USER USER Rank x y zvdW Elec q RMS ATOM 1 C5 MAN 2 6.438 27.291 19.756 −0.07 +0.10 +0.1133.931 ATOM 2 HO4 MAN 2 6.774 29.102 17.813 +0.10 +0.41 +0.424 3.931 ATOM3 O4 MAN 2 7.629 28.766 18.282 +0.19 −0.50 −0.537 3.931 ATOM 4 O5 MAN 25.915 27.158 21.099 +0.20 −0.22 −0.227 3.931 ATOM 5 HO2 MAN 2 6.93429.405 23.489 +0.12 +0.29 +0.424 3.931 ATOM 6 O2 MAN 2 7.222 29.20522.521 +0.23 −0.38 −0.537 3.931 ATOM 7 C2 MAN 2 6.152 29.492 21.642−0.02 +0.09 +0.113 3.931 ATOM 8 C1 MAN 2 5.208 28.305 21.576 −0.08 +0.20+0.227 3.931 ATOM 9 C4 MAN 2 7.353 28.522 19.650 −0.04 +0.09 +0.1133.931 ATOM 10 O3 MAN 2 7.637 30.829 20.312 +0.23 −0.40 −0.537 3.931 ATOM11 HO3 MAN 2 7.165 31.695 20.609 +0.12 +0.30 +0.424 3.931 ATOM 12 C3 MAN2 6.693 29.773 20.248 −0.04 +0.09 +0.113 3.931 ATOM 13 C6 MAN 2 7.17126.001 19.433 −0.09 +0.11 +0.113 3.931 ATOM 14 O6 MAN 2 6.659 25.39318.253 +0.17 −0.55 −0.537 3.931 ATOM 15 H6 MAN 2 6.192 24.509 18.498+0.11 +0.44 +0.424 3.931 ATOM 16 O3 MAN 2 4.143 28.643 20.745 +0.19−0.19 −0.227 3.931 ATOM 17 C3 MAN 2 3.041 27.732 20.758 −0.23 +0.09+0.113 3.931 ATOM 18 C2 MAN 2 3.140 26.867 19.506 −0.33 +0.09 +0.1133.931 ATOM 19 O2 MAN 2 3.342 27.688 18.363 +0.04 −0.43 −0.537 3.931 ATOM20 HO2 MAN 2 2.917 27.239 17.539 +0.08 +0.35 +0.424 3.931 ATOM 21 C1 MAN2 1.877 26.056 19.332 −0.36 +0.11 +0.227 3.931 ATOM 22 O4 NAG 2 1.94825.344 18.151 +0.05 −0.18 −0.227 3.931 ATOM 23 C4 NAG 2 1.940 23.91318.238 −0.58 +0.06 +0.113 3.931 ATOM 24 C5 NAG 2 3.353 23.435 18.630−0.38 +0.09 +0.113 3.931 ATOM 25 C6 NAG 2 3.691 23.637 20.098 −0.32+0.12 +0.113 3.931 ATOM 26 O6 NAG 2 3.850 22.400 20.780 −0.13 −0.70−0.537 3.931 ATOM 27 H6 NAG 2 4.172 21.681 20.116 +0.09 +0.46 +0.4243.931 ATOM 28 O5 NAG 2 3.485 22.040 18.393 +0.07 −0.16 −0.227 3.931 ATOM29 C1 NAG 2 3.318 21.712 17.029 −0.35 +0.08 +0.113 3.931 ATOM 30 C2 NAG2 1.829 21.901 16.695 −0.40 +0.08 +0.211 3.931 ATOM 31 N2 NAG 2 1.53721.518 15.332 −0.31 −0.48 −0.650 3.931 ATOM 32 HN2 NAG 2 2.176 21.79414.574 +0.08 +0.44 +0.440 3.931 ATOM 33 C7 NAG 2 0.446 20.808 15.052−0.60 +0.29 +0.396 3.931 ATOM 34 O7 NAG 2 −0.356 20.447 15.912 +0.02−0.13 −0.396 3.931 ATOM 35 C8 NAG 2 0.210 20.437 13.599 −0.44 +0.00+0.000 3.931 ATOM 36 C3 NAG 2 1.480 23.373 16.883 −0.61 +0.07 +0.1133.931 ATOM 37 O3 NAG 2 0.077 23.555 16.765 −0.19 −0.33 −0.537 3.931 ATOM38 HO3 NAG 2 −0.392 23.160 17.592 −0.29 −0.13 +0.424 3.931 ATOM 39 O5MAN 2 0.740 26.932 19.295 +0.24 −0.12 −0.227 3.931 ATOM 40 C5 MAN 20.536 27.573 20.559 −0.43 +0.06 +0.113 3.931 ATOM 41 C6 MAN 2 −0.88428.153 20.580 −0.46 +0.09 +0.113 3.931 ATOM 42 O6 MAN 2 −0.955 29.43619.906 +0.03 −0.20 −0.227 3.931 ATOM 43 C1 MAN 2 −1.789 30.395 20.524−0.31 +0.24 +0.227 3.931 ATOM 44 O5 MAN 2 −2.159 30.089 21.880 +0.04−0.32 −0.227 3.931 ATOM 45 C5 MAN 2 −1.111 30.259 22.869 −0.16 +0.12+0.113 3.931 ATOM 46 C6 MAN 2 −1.644 29.806 24.225 −0.19 +0.14 +0.1133.931 ATOM 47 O6 MAN 2 −0.622 29.106 24.962 +0.16 −0.21 −0.227 3.931ATOM 48 C1 MAN 2 −1.019 28.771 26.268 −0.25 +0.22 +0.227 3.931 ATOM 49O5 MAN 2 −1.367 27.390 26.401 −0.02 −0.26 −0.227 3.931 ATOM 50 C5 MAN 2−0.300 26.468 26.076 −0.58 +0.12 +0.113 3.931 ATOM 51 C6 MAN 2 −0.83925.067 26.279 −0.68 +0.11 +0.113 3.931 ATOM 52 O6 MAN 2 −2.251 25.03026.130 −0.31 −0.33 −0.537 3.931 ATOM 53 H6 MAN 2 −2.661 25.888 26.525−0.19 +0.35 +0.424 3.931 ATOM 54 C4 MAN 2 0.931 26.726 26.952 −0.41+0.14 +0.113 3.931 ATOM 55 O4 MAN 2 2.011 25.960 26.447 −0.09 −0.58−0.537 3.931 ATOM 56 HO4 MAN 2 2.879 26.513 26.498 +0.04 +0.36 +0.4243.931 ATOM 57 C3 MAN 2 1.325 28.208 26.970 −0.29 +0.10 +0.113 3.931 ATOM58 O3 MAN 2 2.311 28.426 27.969 +0.05 −0.35 −0.537 3.931 ATOM 59 HO3 MAN2 3.099 28.954 27.565 +0.10 +0.24 +0.424 3.931 ATOM 60 C2 MAN 2 0.11529.108 27.242 −0.22 +0.09 +0.113 3.931 ATOM 61 O2 MAN 2 −0.327 28.93628.580 +0.05 −0.47 −0.537 3.931 ATOM 62 HO2 MAN 2 0.468 28.652 29.171+0.08 +0.32 +0.424 3.931 ATOM 63 C4 MAN 2 −0.605 31.705 22.860 −0.07+0.10 +0.113 3.931 ATOM 64 O4 MAN 2 0.416 31.869 23.834 +0.23 −0.39−0.537 3.931 ATOM 65 HO4 MAN 2 0.010 32.264 24.695 +0.12 +0.30 +0.4243.931 ATOM 66 C3 MAN 2 −0.047 31.964 21.458 −0.10 +0.10 +0.113 3.931ATOM 67 O3 MAN 2 0.617 33.253 21.344 +0.20 −0.17 −0.227 3.931 ATOM 68 C1BDG 2 2.041 33.255 21.228 −0.07 +0.16 +0.227 3.931 ATOM 69 C2 BDG 22.681 33.365 22.631 −0.01 +0.07 +0.113 3.931 ATOM 70 O22 BDG 2 4.09733.206 22.507 +0.23 −0.07 −0.113 3.931 ATOM 71 C3 BDG 2 2.394 34.74623.267 −0.01 +0.06 +0.113 3.931 ATOM 72 O3 BDG 2 3.110 34.875 24.470+0.24 −0.30 −0.537 3.931 ATOM 73 HO3 BDG 2 2.877 35.743 24.849 +0.12+0.22 +0.424 3.931 ATOM 74 C4 BDG 2 2.751 35.920 22.318 −0.02 +0.06+0.113 3.931 ATOM 75 O4 BDG 2 2.311 37.129 22.889 +0.23 −0.27 −0.5373.931 ATOM 76 HO4 BDG 2 2.573 37.845 22.282 +0.12 +0.20 +0.424 3.931ATOM 77 C5 BDG 2 2.120 35.706 20.910 −0.10 +0.06 +0.113 3.931 ATOM 78 C6BDG 2 2.591 36.745 19.851 −0.17 +0.05 +0.113 3.931 ATOM 79 O6 BDG 22.135 38.043 20.166 +0.16 −0.20 −0.537 3.931 ATOM 80 H6 BDG 2 2.45338.622 19.471 +0.10 +0.16 +0.424 3.931 ATOM 81 O BDG 2 2.451 34.38720.407 +0.18 −0.15 −0.227 3.931 ATOM 82 C2 MAN 2 −1.169 31.806 20.421−0.22 +0.12 +0.113 3.931 ATOM 83 O2 MAN 2 −2.176 32.780 20.658 +0.16−0.52 −0.537 3.931 ATOM 84 HO2 MAN 2 −2.795 32.843 19.837 +0.10 +0.44+0.424 3.931 ATOM 85 C4 MAN 2 1.711 28.521 20.832 −0.26 +0.08 +0.1133.931 ATOM 86 O4 MAN 2 1.570 29.094 22.124 +0.17 −0.41 −0.537 3.931 ATOM87 HO4 MAN 2 0.694 28.763 22.553 +0.11 +0.33 +0.424 3.931 TER ENDMDLMODEL 44 USER Run = 44 USER Cluster Rank = 3 USER Number ofconformations in this cluster = 1 USER USER RMSD from referencestructure = 3.305 A USER USER Estimated Free Energy of Binding = −1.02kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki = +0.18[Temperature = 298.15 K] USER USER Final Docked Energy = −3.31 kcal/mol[= (1) + (2)] USER USER (1) Final Intermolecular Energy = −6.00 kcal/molUSER (2) Final Internal Energy of Ligand = +2.69 kcal/mol USER (3)Torsional Free Energy = +4.98 kcal/mol USER USER USER DPF = new_oli.dpfUSER NEWDPF move mohan_oligo.pdbq USER NEWDPF about 0.538000 27.87000121.982000 USER NEWDPF tran 0 0.307770 24.956877 25.547332 USER NEWDPFquat 0 −0.005335 0.366988 −0.930211 −175.317889 USER NEWDPF ndihe 16USER NEWDPF dihe 0 21.44 9.17 89.87 −13.53 −29.04 110.30 −8.62 −48.09−20.19 −52.05 81.95 75.07 136.16 180.00 63.07 −43.38 USER USER Rank x yz vdW Elec q RMS ATOM 1 C5 MAN 3 −3.045 30.539 28.016 −0.17 +0.10 +0.1133.305 ATOM 2 HO4 MAN 3 −3.972 28.142 28.767 +0.04 +0.54 +0.424 3.305ATOM 3 O4 MAN 3 −3.986 28.884 29.481 +0.01 −0.55 −0.537 3.305 ATOM 4 O5MAN 3 −1.817 31.213 27.657 +0.20 −0.17 −0.227 3.305 ATOM 5 HO2 MAN 30.893 30.916 29.747 +0.09 +0.18 +0.424 3.305 ATOM 6 O2 MAN 3 −0.09830.646 29.812 +0.08 −0.26 −0.537 3.305 ATOM 7 C2 MAN 3 −0.387 29.67128.829 −0.30 +0.08 +0.113 3.305 ATOM 8 C1 MAN 3 −0.688 30.349 27.505−0.12 +0.17 +0.227 3.305 ATOM 9 C4 MAN 3 −2.860 29.727 29.309 −0.30+0.10 +0.113 3.305 ATOM 10 O3 MAN 3 −1.357 28.282 30.530 −0.08 −0.51−0.537 3.305 ATOM 11 HO3 MAN 3 −0.577 27.612 30.464 +0.00 +0.45 +0.4243.305 ATOM 12 C3 MAN 3 −1.598 28.854 29.256 −0.44 +0.12 +0.113 3.305ATOM 13 C6 MAN 3 −4.116 31.607 28.157 −0.10 +0.09 +0.113 3.305 ATOM 14O6 MAN 3 −4.351 32.274 26.923 +0.19 −0.43 −0.537 3.305 ATOM 15 H6 MAN 3−5.204 31.899 26.487 +0.11 +0.38 +0.424 3.305 ATOM 16 O3 MAN 3 −0.91529.359 26.553 +0.16 −0.21 −0.227 3.305 ATOM 17 C3 MAN 3 −0.420 29.64425.242 −0.13 +0.10 +0.113 3.305 ATOM 18 C2 MAN 3 −1.297 30.738 24.643−0.12 +0.11 +0.113 3.305 ATOM 19 O2 MAN 3 −2.669 30.405 24.804 +0.11−0.67 −0.537 3.305 ATOM 20 HO2 MAN 3 −3.213 30.802 24.024 +0.10 +0.62+0.424 3.305 ATOM 21 C1 MAN 3 −0.985 30.910 23.175 −0.12 +0.22 +0.2273.305 ATOM 22 O4 NAG 3 −1.844 31.845 22.630 +0.18 −0.23 −0.227 3.305ATOM 23 C4 NAG 3 −1.752 32.089 21.221 −0.15 +0.11 +0.113 3.305 ATOM 24C5 NAG 3 −1.646 33.612 20.990 −0.14 +0.09 +0.113 3.305 ATOM 25 C6 NAG 3−0.275 34.191 21.298 −0.11 +0.07 +0.113 3.305 ATOM 26 O6 NAG 3 0.36734.682 20.128 +0.09 −0.30 −0.537 3.305 ATOM 27 H6 NAG 3 −0.345 34.98219.446 −0.18 +0.07 +0.424 3.305 ATOM 28 O5 NAG 3 −1.899 33.923 19.627+0.06 −0.19 −0.227 3.305 ATOM 29 C1 NAG 3 −3.202 33.549 19.227 −0.25+0.11 +0.113 3.305 ATOM 30 C2 NAG 3 −3.234 32.013 19.162 −0.31 +0.25+0.211 3.305 ATOM 31 N2 NAG 3 −4.511 31.529 18.688 −0.19 −0.74 −0.6503.305 ATOM 32 HN2 NAG 3 −5.341 32.136 18.738 +0.11 +0.47 +0.440 3.305ATOM 33 C7 NAG 3 −4.620 30.301 18.185 −0.53 +0.43 +0.396 3.305 ATOM 34O7 NAG 3 −3.667 29.527 18.098 −0.09 −0.43 −0.396 3.305 ATOM 35 C8 NAG 3−5.990 29.864 17.700 −0.61 +0.00 +0.000 3.305 ATOM 36 C3 NAG 3 −2.98731.470 20.564 −0.23 +0.13 +0.113 3.305 ATOM 37 O3 NAG 3 −2.825 30.06120.514 +0.06 −0.66 −0.537 3.305 ATOM 38 HO3 NAG 3 −1.920 29.833 20.079+0.09 +0.44 +0.424 3.305 ATOM 39 O5 MAN 3 −1.147 29.657 22.494 +0.06−0.25 −0.227 3.305 ATOM 40 C5 MAN 3 −0.166 28.705 22.919 −0.24 +0.10+0.113 3.305 ATOM 41 C6 MAN 3 −0.129 27.563 21.894 −0.37 +0.07 +0.1133.305 ATOM 42 O6 MAN 3 1.230 27.160 21.584 +0.12 −0.10 −0.227 3.305 ATOM43 C1 MAN 3 1.875 27.930 20.590 −0.32 +0.15 +0.227 3.305 ATOM 44 O5 MAN3 2.609 29.063 21.087 +0.17 −0.17 −0.227 3.305 ATOM 45 C5 MAN 3 3.85728.755 21.759 −0.10 +0.09 +0.113 3.305 ATOM 46 C6 MAN 3 4.452 30.05322.298 −0.03 +0.08 +0.113 3.305 ATOM 47 O6 MAN 3 3.852 30.399 23.562+0.23 −0.16 −0.227 3.305 ATOM 48 C1 MAN 3 4.777 30.434 24.618 −0.03+0.14 +0.227 3.305 ATOM 49 O5 MAN 3 4.218 30.963 25.823 +0.22 −0.13−0.227 3.305 ATOM 50 C5 MAN 3 3.083 30.224 26.333 −0.10 +0.07 +0.1133.305 ATOM 51 C6 MAN 3 2.631 30.913 27.604 −0.15 +0.06 +0.113 3.305 ATOM52 O6 MAN 3 3.697 31.631 28.210 +0.15 −0.25 −0.537 3.305 ATOM 53 H6 MAN3 4.574 31.101 28.099 +0.09 +0.19 +0.424 3.305 ATOM 54 C4 MAN 3 3.45528.760 26.594 −0.21 +0.07 +0.113 3.305 ATOM 55 O4 MAN 3 2.268 28.03626.871 +0.10 −0.41 −0.537 3.305 ATOM 56 HO4 MAN 3 2.317 27.111 26.421+0.09 +0.37 +0.424 3.305 ATOM 57 C3 MAN 3 4.169 28.125 25.395 −0.18+0.09 +0.113 3.305 ATOM 58 O3 MAN 3 4.696 26.860 25.769 +0.01 −0.48−0.537 3.305 ATOM 59 HO3 MAN 3 4.417 26.152 25.074 +0.08 +0.68 +0.4243.305 ATOM 60 C2 MAN 3 5.302 29.017 24.877 −0.08 +0.08 +0.113 3.305 ATOM61 O2 MAN 3 6.360 29.056 25.823 +0.19 −0.30 −0.537 3.305 ATOM 62 HO2 MAN3 6.365 28.182 26.370 +0.11 +0.21 +0.424 3.305 ATOM 63 C4 MAN 3 4.79427.996 20.814 −0.11 +0.10 +0.113 3.305 ATOM 64 O4 MAN 3 6.017 27.70321.474 +0.21 −0.48 −0.537 3.305 ATOM 65 HO4 MAN 3 6.722 28.412 21.225+0.12 +0.34 +0.424 3.305 ATOM 66 C3 MAN 3 4.074 26.701 20.432 −0.22+0.11 +0.113 3.305 ATOM 67 O3 MAN 3 4.910 25.796 19.659 +0.14 −0.23−0.227 3.305 ATOM 68 C1 BDG 3 4.909 24.416 20.027 −0.24 +0.28 +0.2273.305 ATOM 69 C2 BDG 3 5.880 23.629 19.117 −0.22 +0.12 +0.113 3.305 ATOM70 O22 BDG 3 5.984 22.288 19.601 +0.07 −0.12 −0.113 3.305 ATOM 71 C3 BDG3 5.365 23.588 17.658 −0.29 +0.12 +0.113 3.305 ATOM 72 O3 BDG 3 6.18322.744 16.888 +0.04 −0.58 −0.537 3.305 ATOM 73 HO3 BDG 3 5.842 22.77215.974 −0.22 +0.48 +0.424 3.305 ATOM 74 C4 BDG 3 3.891 23.115 17.565−0.35 +0.10 +0.113 3.305 ATOM 75 O4 BDG 3 3.439 23.262 16.240 +0.05−0.63 −0.537 3.305 ATOM 76 HO4 BDG 3 2.522 22.933 16.211 +0.08 +0.39+0.424 3.305 ATOM 77 C5 BDG 3 2.988 23.912 18.553 −0.43 +0.08 +0.1133.305 ATOM 78 C6 BDG 3 1.535 23.365 18.653 −0.58 +0.03 +0.113 3.305 ATOM79 O6 BDG 3 0.837 23.536 17.438 −0.17 −0.23 −0.537 3.305 ATOM 80 H6 BDG3 −0.045 23.187 17.577 −0.28 −0.07 +0.424 3.305 ATOM 81 O BDG 3 3.55923.886 19.886 −0.02 −0.21 −0.227 3.305 ATOM 82 C2 MAN 3 2.766 27.03719.699 −0.35 +0.08 +0.113 3.305 ATOM 83 O2 MAN 3 3.062 27.724 18.491+0.03 −0.42 −0.537 3.305 ATOM 84 HO2 MAN 3 2.228 27.732 17.886 +0.15+0.27 +0.424 3.305 ATOM 85 C4 MAN 3 −0.420 28.350 24.391 −0.26 +0.11+0.113 3.305 ATOM 86 O4 MAN 3 0.601 27.478 24.853 +0.08 −0.47 −0.5373.305 ATOM 87 HO4 MAN 3 1.246 27.263 24.079 +0.09 +0.37 +0.424 3.305 TERENDMDL MODEL 87 USER Run = 87 USER Cluster Rank = 4 USER Number ofconformations in this cluster = 1 USER USER RMSD from referencestructure = 4.101 A USER USER Estimated Free Energy of Binding = −3.61kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki = +0.00[Temperature = 298.15 K] USER USER Final Docked Energy = −3.10 kcal/mol[= (1) + (2)] USER USER (1) Final Intermolecular Energy = −8.59 kcal/molUSER (2) Final Internal Energy of Ligand = +5.49 kcal/mol USER (3)Torsional Free Energy = +4.98 kcal/mol USER USER USER DPF = new_oli.dpfUSER NEWDPF move mohan_oligo.pdbq USER NEWDPF about 0.538000 27.87000121.982000 USER NEWDPF tran 0 3.844980 31.727590 24.726726 USER NEWDPFquat 0 0.766579 −0.628720 −0.130648 −47.615333 USER NEWDPF ndihe 16 USERNEWDPF dihe 0 −64.60 −42.96 −18.43 −41.54 −4.93 74.07 161.30 −85.42125.74 179.85 39.40 17.85 −4.84 102.66 14.76 −54.09 USER USER Rank x y zvdW Elec q RMS ATOM 1 C5 MAN 4 7.724 25.951 24.456 −0.21 +0.08 +0.1134.101 ATOM 2 HO4 MAN 4 9.019 28.259 24.859 +0.12 +0.25 +0.424 4.101 ATOM3 O4 MAN 4 9.369 27.438 25.376 +0.20 −0.32 −0.537 4.101 ATOM 4 O5 MAN 46.458 25.304 24.725 −0.03 −0.23 −0.227 4.101 ATOM 5 HO2 MAN 4 5.25925.314 27.944 −0.12 +0.03 +0.424 4.101 ATOM 6 O2 MAN 4 6.149 25.59027.508 −0.29 −0.32 −0.537 4.101 ATOM 7 C2 MAN 4 5.928 26.676 26.630−0.39 +0.06 +0.113 4.101 ATOM 8 C1 MAN 4 5.459 26.161 25.281 −0.32 +0.25+0.227 4.101 ATOM 9 C4 MAN 4 8.281 26.604 25.732 −0.20 +0.07 +0.1134.101 ATOM 10 O3 MAN 4 7.709 27.874 27.706 +0.13 −0.04 −0.537 4.101 ATOM11 HO3 MAN 4 7.042 28.535 28.131 −0.19 −0.08 +0.424 4.101 ATOM 12 C3 MAN4 7.221 27.457 26.442 −0.23 +0.06 +0.113 4.101 ATOM 13 C6 MAN 4 8.65824.890 23.899 −0.24 +0.08 +0.113 4.101 ATOM 14 O6 MAN 4 7.957 23.69523.580 +0.03 −0.34 −0.537 4.101 ATOM 15 H6 MAN 4 6.946 23.885 23.559+0.03 +0.39 +0.424 4.101 ATOM 16 O3 MAN 4 5.202 27.258 24.464 +0.04−0.24 −0.227 4.101 ATOM 17 C3 MAN 4 4.243 27.038 23.427 +0.27 +0.17+0.113 4.101 ATOM 18 C2 MAN 4 4.941 27.278 22.092 −0.14 +0.13 +0.1134.101 ATOM 19 O2 MAN 4 5.648 28.511 22.127 +0.22 −0.45 −0.537 4.101 ATOM20 HO2 MAN 4 5.674 28.919 21.181 +0.12 +0.34 +0.424 4.101 ATOM 21 C1 MAN4 3.927 27.306 20.972 −0.19 +0.21 +0.227 4.101 ATOM 22 O4 NAG 4 4.56527.607 19.784 +0.17 −0.20 −0.227 4.101 ATOM 23 C4 NAG 4 5.663 26.77419.390 −0.13 +0.11 +0.113 4.101 ATOM 24 C5 NAG 4 6.420 27.469 18.239−0.15 +0.11 +0.113 4.101 ATOM 25 C6 NAG 4 7.303 28.623 18.685 −0.09+0.10 +0.113 4.101 ATOM 26 O6 NAG 4 8.682 28.342 18.481 +0.21 −0.48−0.537 4.101 ATOM 27 H6 NAG 4 8.787 27.692 17.689 +0.11 +0.41 +0.4244.101 ATOM 28 O5 NAG 4 7.286 26.548 17.592 +0.17 −0.23 −0.227 4.101 ATOM29 C1 NAG 4 6.582 25.469 17.012 −0.29 +0.14 +0.113 4.101 ATOM 30 C2 NAG4 6.067 24.590 18.163 −0.21 +0.22 +0.211 4.101 ATOM 31 N2 NAG 4 5.39123.411 17.671 −0.17 −0.70 −0.650 4.101 ATOM 32 HN2 NAG 4 4.679 23.49916.932 +0.08 +0.53 +0.440 4.101 ATOM 33 C7 NAG 4 5.684 22.211 18.167−0.29 +0.38 +0.396 4.101 ATOM 34 O7 NAG 4 6.524 22.039 19.049 +0.05−0.39 −0.396 4.101 ATOM 35 C8 NAG 4 4.939 21.019 17.595 −0.29 +0.00+0.000 4.101 ATOM 36 C3 NAG 4 5.089 25.413 18.993 −0.20 +0.11 +0.1134.101 ATOM 37 O3 NAG 4 4.735 24.701 20.169 −0.02 −0.68 −0.537 4.101 ATOM38 HO3 NAG 4 5.536 24.683 20.815 +0.10 +0.62 +0.424 4.101 ATOM 39 O5 MAN4 2.929 28.301 21.245 +0.15 −0.18 −0.227 4.101 ATOM 40 C5 MAN 4 2.13827.943 22.383 −0.23 +0.09 +0.113 4.101 ATOM 41 C6 MAN 4 0.868 28.80522.374 −0.19 +0.09 +0.113 4.101 ATOM 42 C6 MAN 4 0.084 28.601 21.170+0.06 −0.17 −0.227 4.101 ATOM 43 C1 MAN 4 −1.305 28.441 21.375 −0.43+0.21 +0.227 4.101 ATOM 44 O5 MAN 4 −1.842 29.191 22.479 −0.18 −0.34−0.227 4.101 ATOM 45 C5 MAN 4 −1.966 30.620 22.264 −0.10 +0.14 +0.1134.101 ATOM 46 C6 MAN 4 −2.460 31.265 23.556 −0.01 +0.14 +0.113 4.101ATOM 47 O6 MAN 4 −1.821 30.663 24.699 +0.14 −0.24 −0.227 4.101 ATOM 48C1 MAN 4 −2.593 29.647 25.287 −0.19 +0.29 +0.227 4.101 ATOM 49 O5 MAN 4−1.824 28.484 25.603 +0.02 −0.27 −0.227 4.101 ATOM 50 C5 MAN 4 −0.73328.718 26.524 −0.25 +0.11 +0.113 4.101 ATOM 51 C6 MAN 4 −0.041 27.38926.750 −0.42 +0.13 +0.113 4.101 ATOM 52 O6 MAN 4 0.201 27.160 28.130−0.19 −0.94 −0.537 4.101 ATOM 53 H6 MAN 4 0.455 28.048 28.587 +0.08+0.44 +0.424 4.101 ATOM 54 C4 MAN 4 −1.246 29.311 27.841 −0.26 +0.10+0.113 4.101 ATOM 55 O4 MAN 4 −0.132 29.729 28.611 +0.12 −0.38 −0.5374.101 ATOM 56 HO4 MAN 4 −0.351 30.620 29.078 +0.11 +0.25 +0.424 4.101ATOM 57 C3 MAN 4 −2.180 30.505 27.610 −0.14 +0.09 +0.113 4.101 ATOM 58O3 MAN 4 −2.806 30.863 28.833 +0.18 −0.41 −0.537 4.101 ATOM 59 HO3 MAN 4−2.708 31.878 28.986 +0.11 +0.28 +0.424 4.101 ATOM 60 C2 MAN 4 −3.25130.187 26.562 −0.24 +0.11 +0.113 4.101 ATOM 61 O2 MAN 4 −4.166 29.23227.077 +0.02 −0.61 −0.537 4.101 ATOM 62 HO2 MAN 4 −4.209 29.317 28.104+0.10 +0.44 +0.424 4.101 ATOM 63 C4 MAN 4 −2.866 30.897 21.056 −0.16+0.15 +0.113 4.101 ATOM 64 O4 MAN 4 −2.991 32.297 20.853 +0.15 −0.58−0.537 4.101 ATOM 65 HO4 MAN 4 −3.865 32.632 21.286 +0.11 +0.48 +0.4244.101 ATOM 66 C3 MAN 4 −2.190 30.244 19.848 −0.37 +0.12 +0.113 4.101ATOM 67 O3 MAN 4 −2.853 30.559 18.592 −0.01 −0.28 −0.227 4.101 ATOM 68C1 BDG 4 −4.246 30.262 18.486 −0.51 +0.25 +0.227 4.101 ATOM 69 C2 BDG 4−4.625 30.044 17.003 −0.57 +0.12 +0.113 4.101 ATOM 70 O22 BDG 4 −5.98029.595 16.933 −0.32 −0.16 −0.113 4.101 ATOM 71 C3 BDG 4 −4.500 31.36016.198 −0.63 +0.14 +0.113 4.101 ATOM 72 O3 BDG 4 −4.993 31.171 14.896−0.27 −0.60 −0.537 4.101 ATOM 73 HO3 BDG 4 −4.867 32.012 14.418 −0.15+0.44 +0.424 4.101 ATOM 74 C4 BDG 4 −5.249 32.539 16.873 −0.44 +0.13+0.113 4.101 ATOM 75 O4 BDG 4 −4.955 33.731 16.184 −0.06 −0.63 −0.5374.101 ATOM 76 HO4 BDG 4 −5.460 34.444 16.616 +0.08 +0.40 +0.424 4.101ATOM 77 C5 BDG 4 −4.860 32.655 18.377 −0.27 +0.12 +0.113 4.101 ATOM 78C6 BDG 4 −5.711 33.693 19.165 −0.13 +0.10 +0.113 4.101 ATOM 79 O6 BDG 4−5.468 35.007 18.712 +0.16 −0.39 −0.537 4.101 ATOM 80 H6 BDG 4 −6.01535.587 19.244 +0.11 +0.28 +0.424 4.101 ATOM 81 O BDG 4 −5.013 31.37219.035 +0.10 −0.26 −0.227 4.101 ATOM 82 C2 MAN 4 −2.087 28.729 20.075−0.41 +0.11 +0.113 4.101 ATOM 83 O2 MAN 4 −3.390 28.172 20.176 −0.16−0.51 −0.537 4.101 ATOM 84 HO2 MAN 4 −3.336 27.148 20.080 −0.04 +0.29+0.424 4.101 ATOM 85 C4 MAN 4 3.024 27.970 23.635 −0.19 +0.11 +0.1134.101 ATOM 86 O4 MAN 4 2.275 27.527 24.758 +0.09 −0.51 −0.537 4.101 ATOM87 HO4 MAN 4 1.306 27.330 24.469 +0.10 +0.38 +0.424 4.101 TER ENDMDLMODEL 63 USER Run = 63 USER Cluster Rank = 5 USER Number ofconformations in this cluster = 1 USER USER RMSD from referencestructure = 3.770 A USER USER Estimated Free Energy of Binding = −1.15kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki = +0.14[Temperature = 298.15 K] USER USER Final Docked Energy = −2.97 kcal/mol[= (1) + (2)] USER USER (1) Final Intermolecular Energy = −6.13 kcal/molUSER (2) Final Internal Energy of Ligand = +3.16 kcal/mol USER (3)Torsional Free Energy = +4.98 kcal/mol USER USER USER DPF = new_oli.dpfUSER NEWDPF move mohan_oligo.pdbq USER NEWDPF about 0.538000 27.87000121.982000 USER NEWDPF tran0 0.072417 31.451833 22.390484 USER NEWDPFquat0 0.769409 0.622464 −0.143347 −49.772934 USER NEWDPF ndihe 16 USERNEWDPF dihe0 40.95 −58.87 −72.81 −69.30 102.81 88.81 7.56 −36.16 −57.21−141.46 60.70 106.53 −62.74 −47.54 7.24 −27.23 USER USER Rank x y z vdWElec q RMS ATOM 1 C5 MAN 5 4.025 27.161 26.192 −0.35 +0.09 +0.113 3.770ATOM 2 HO4 MAN 5 3.639 29.626 27.162 +0.11 +0.23 +0.424 3.770 ATOM 3 O4MAN 5 3.651 28.858 27.850 +0.07 −0.26 −0.537 3.770 ATOM 4 O5 MAN 5 3.37026.144 25.398 −0.03 −0.31 −0.227 3.770 ATOM 5 HO2 MAN 5 0.165 25.22426.223 +0.03 +0.49 +0.424 3.770 ATOM 6 O2 MAN 5 0.880 25.816 26.669−0.21 −0.74 −0.537 3.770 ATOM 7 C2 MAN 5 1.142 26.937 25.847 −0.44 +0.11+0.113 3.770 ATOM 8 C1 MAN 5 2.154 26.567 24.778 −0.30 +0.27 +0.2273.770 ATOM 9 C4 MAN 5 3.074 27.699 27.274 −0.40 +0.07 +0.113 3.770 ATOM10 O3 MAN 5 0.800 28.371 27.741 +0.05 −0.48 −0.537 3.770 ATOM 11 HO3 MAN5 −0.082 28.727 27.346 +0.11 +0.39 +0.424 3.770 ATOM 12 C3 MAN 5 1.70428.072 26.691 −0.29 +0.09 +0.113 3.770 ATOM 13 C6 MAN 5 5.272 26.52926.787 −0.41 +0.06 +0.113 3.770 ATOM 14 O6 MAN 5 5.348 25.142 26.482−0.13 −0.36 −0.537 3.770 ATOM 15 H6 MAN 5 6.213 24.952 25.958 +0.06+0.31 +0.424 3.770 ATOM 16 O3 MAN 5 2.346 27.676 23.960 +0.10 −0.22−0.227 3.770 ATOM 17 C3 MAN 5 2.175 27.443 22.559 −0.21 +0.09 +0.1133.770 ATOM 18 C2 MAN 5 3.429 27.942 21.850 −0.17 +0.10 +0.113 3.770 ATOM19 O2 MAN 5 3.752 29.253 22.296 +0.21 −0.42 −0.537 3.770 ATOM 20 HO2 MAN5 4.214 29.770 21.534 +0.12 +0.32 +0.424 3.770 ATOM 21 C1 MAN 5 3.21227.953 20.355 −0.23 +0.18 +0.227 3.770 ATOM 22 O4 NAG 5 4.325 28.48619.734 +0.17 −0.19 −0.227 3.770 ATOM 23 C4 NAG 5 5.328 27.572 19.272−0.14 +0.10 +0.113 3.770 ATOM 24 C5 NAG 5 6.642 27.861 20.028 −0.05+0.10 +0.113 3.770 ATOM 25 C6 NAG 5 6.663 27.343 21.457 −0.06 +0.10+0.113 3.770 ATOM 26 O6 NAG 5 7.617 26.304 21.629 +0.21 −0.47 −0.5373.770 ATOM 27 H6 NAG 5 8.387 26.429 20.955 +0.12 +0.35 +0.424 3.770 ATOM28 O5 NAG 5 7.736 27.232 19.374 +0.22 −0.20 −0.227 3.770 ATOM 29 C1 NAG5 7.919 27.712 18.057 −0.10 +0.11 +0.113 3.770 ATOM 30 C2 NAG 5 6.75427.174 17.211 −0.23 +0.22 +0.211 3.770 ATOM 31 N2 NAG 5 6.889 27.55015.821 −0.26 −0.82 −0.650 3.770 ATOM 32 HN2 NAG 5 6.675 28.513 15.528+0.12 +0.67 +0.440 3.770 ATOM 33 C7 NAG 5 7.289 26.657 14.919 −0.45+0.55 +0.396 3.770 ATOM 34 O7 NAG 5 7.559 25.491 15.205 −0.10 −0.60−0.396 3.770 ATOM 35 C8 NAG 5 7.414 27.127 13.481 −0.57 +0.00 +0.0003.770 ATOM 36 C3 NAG 5 5.456 27.755 17.759 −0.26 +0.11 +0.113 3.770 ATOM37 O3 NAG 5 4.346 27.139 17.124 −0.03 −0.54 −0.537 3.770 ATOM 38 HO3 NAG5 4.253 26.169 17.457 +0.09 +0.43 +0.424 3.770 ATOM 39 O5 MAN 5 2.06028.749 20.038 +0.07 −0.17 −0.227 3.770 ATOM 40 C5 MAN 5 0.860 28.14520.530 −0.38 +0.07 +0.113 3.770 ATOM 41 C6 MAN 5 −0.334 28.803 19.825−0.15 +0.09 +0.113 3.770 ATOM 42 O6 MAN 5 −0.825 29.955 20.557 +0.08−0.21 −0.227 3.770 ATOM 43 C1 MAN 5 −0.044 31.127 20.432 −0.22 +0.22+0.227 3.770 ATOM 44 O5 MAN 5 −0.748 32.268 19.910 +0.01 −0.27 −0.2273.770 ATOM 45 C5 MAN 5 −1.680 32.901 20.824 −0.16 +0.10 +0.113 3.770ATOM 46 C6 MAN 5 −2.399 34.025 20.084 −0.21 +0.09 +0.113 3.770 ATOM 47O6 MAN 5 −3.146 33.500 18.969 +0.07 −0.23 −0.227 3.770 ATOM 48 C1 MAN 5−4.388 32.961 19.345 −0.20 +0.23 +0.227 3.770 ATOM 49 O5 MAN 5 −5.37233.073 18.313 +0.14 −0.22 −0.227 3.770 ATOM 50 C5 MAN 5 −5.023 32.40717.076 −0.40 +0.13 +0.113 3.770 ATOM 51 C6 MAN 5 −6.172 32.620 16.112−0.51 +0.12 +0.113 3.770 ATOM 52 O6 MAN 5 −5.845 32.158 14.809 −0.14−0.60 −0.537 3.770 ATOM 53 H6 MAN 5 −4.855 32.362 14.610 −0.23 +0.47+0.424 3.770 ATOM 54 C4 MAN 5 −4.762 30.915 17.313 −0.57 +0.13 +0.1133.770 ATOM 55 O4 MAN 5 −4.210 30.362 16.130 −0.08 −0.66 −0.537 3.770ATOM 56 HO4 MAN 5 −3.471 29.690 16.378 +0.07 +0.53 +0.424 3.770 ATOM 57C3 MAN 5 −3.799 30.677 18.482 −0.47 +0.13 +0.113 3.770 ATOM 58 O3 MAN 5−3.776 29.295 18.806 −0.10 −0.53 −0.537 3.770 ATOM 59 HO3 MAN 5 −2.79928.971 18.863 +0.05 +0.45 +0.424 3.770 ATOM 60 C2 MAN 5 −4.205 31.48619.719 −0.27 +0.13 +0.113 3.770 ATOM 61 O2 MAN 5 −5.411 30.969 20.261−0.06 −0.79 −0.537 3.770 ATOM 62 HO2 MAN 5 −5.487 29.966 20.037 +0.08+0.57 +0.424 3.770 ATOM 63 C4 MAN 5 −0.948 33.367 22.087 −0.07 +0.09+0.113 3.770 ATOM 64 O4 MAN 5 −1.862 33.993 22.976 +0.22 −0.38 −0.5373.770 ATOM 65 HO4 MAN 5 −1.816 35.015 22.854 +0.12 +0.26 +0.424 3.770ATOM 66 C3 MAN 5 −0.352 32.114 22.734 −0.06 +0.09 +0.113 3.770 ATOM 67O3 MAN 5 0.243 32.380 24.035 +0.23 −0.16 −0.227 3.770 ATOM 68 C1 BDG 50.249 31.316 24.988 −0.04 +0.17 +0.227 3.770 ATOM 69 C2 BDG 5 −1.14930.655 25.045 −0.11 +0.10 +0.113 3.770 ATOM 70 O22 BDG 5 −1.080 29.49925.882 +0.16 −0.11 −0.113 3.770 ATOM 71 C3 BDG 5 −2.200 31.627 25.631−0.10 +0.10 +0.113 3.770 ATOM 72 O3 BDG 5 −3.422 30.956 25.811 +0.12−0.54 −0.537 3.770 ATOM 73 HO3 BDG 5 −4.060 31.610 26.152 +0.10 +0.39+0.424 3.770 ATOM 74 C4 BDG 5 −1.744 32.250 26.975 −0.04 +0.08 +0.1133.770 ATOM 75 O4 BDG 5 −2.664 33.243 27.364 +0.23 −0.35 −0.537 3.770ATOM 76 HO4 BDG 5 −2.362 33.594 28.221 +0.12 +0.25 +0.424 3.770 ATOM 77C5 BDG 5 −0.307 32.840 26.854 −0.02 +0.07 +0.113 3.770 ATOM 78 C6 BDG 50.291 33.312 28.211 −0.04 +0.06 +0.113 3.770 ATOM 79 O6 BDG 5 −0.41934.416 28.730 +0.23 −0.28 −0.537 3.770 ATOM 80 H6 BDG 5 0.008 34.65529.555 +0.12 +0.21 +0.424 3.770 ATOM 81 O BDG 5 0.596 31.851 26.298+0.23 −0.15 −0.227 3.770 ATOM 82 C2 MAN 5 0.652 31.466 21.768 −0.08+0.09 +0.113 3.770 ATOM 83 O2 MAN 5 1.726 32.363 21.525 +0.21 −0.40−0.537 3.770 ATOM 84 HO2 MAN 5 2.508 31.854 21.089 +0.12 +0.32 +0.4243.770 ATOM 85 C4 MAN 5 0.891 28.152 22.065 −0.27 +0.08 +0.113 3.770 ATOM86 O4 MAN 5 −0.251 27.471 22.567 +0.03 −0.37 −0.537 3.770 ATOM 87 HO4MAN 5 −0.844 27.169 21.781 +0.06 +0.27 +0.424 3.770 TER ENDMDL MODEL 49USER Run = 49 USER Cluster Rank = 6 USER Number of conformations in thiscluster = 1 USER USER RMSD from reference structure = 3.587 A USER USEREstimated Free Energy of Binding = −4.81 kcal/mol [= (1) + (3)] USEREstimated Inhibition Constant, Ki = +2.98e−04 [Temperature = 298.15 K]USER USER Final Docked Energy = −2.93 kcal/mol [= (1) + (2)] USER USER(1) Final Intermolecular Energy = −9.79 kcal/mol USER (2) Final InternalEnergy of Ligand = +6.87 kcal/mol USER (3) Torsional Free Energy = +4.98kcal/mol USER USER USER DPF = new_oli.dpf USER NEWDPF movemohan_oligo.pdbq USER NEWDPF about 0.538000 27.870001 21.982000 USERNEWDPF tran0 3.639617 29.106320 23.969369 USER NEWDPF quat0 −0.2693010.698560 0.662941 41.537230 USER NEWDPF ndihe 16 USER NEWDPF dihe0−52.58 −114.10 167.58 139.08 7.77 49.39 171.09 −50.01 111.44 −168.952.16 167.80 133.01 −140.85 73.32 −30.14 USER USER Rank x y z vdW Elec qRMS ATOM 1 C5 MAN 6 8.442 25.272 20.695 −0.10 +0.10 +0.113 3.587 ATOM 2HO4 MAN 6 9.326 27.366 22.109 +0.12 +0.30 +0.424 3.587 ATOM 3 O4 MAN 69.906 26.515 22.137 +0.22 −0.38 −0.537 3.587 ATOM 4 O5 MAN 6 7.38524.285 20.679 +0.15 −0.22 −0.227 3.587 ATOM 5 HO2 MAN 6 6.756 22.50323.549 −0.20 +0.26 +0.424 3.587 ATOM 6 O2 MAN 6 7.493 23.160 23.257−0.01 −0.38 −0.537 3.587 ATOM 7 C2 MAN 6 6.928 24.437 23.038 −0.30 +0.13+0.113 3.587 ATOM 8 C1 MAN 6 6.348 24.510 21.637 −0.19 +0.31 +0.2273.587 ATOM 9 C4 MAN 6 9.070 25.372 22.095 −0.10 +0.09 +0.113 3.587 ATOM10 O3 MAN 6 8.603 25.395 24.466 +0.13 −0.35 −0.537 3.587 ATOM 11 HO3 MAN6 7.903 25.595 25.195 +0.10 +0.28 +0.424 3.587 ATOM 12 C3 MAN 6 8.00025.507 23.188 −0.17 +0.09 +0.113 3.587 ATOM 13 C6 MAN 6 9.455 24.85819.641 −0.17 +0.10 +0.113 3.587 ATOM 14 O6 MAN 6 9.997 23.573 19.917+0.05 −0.48 −0.537 3.587 ATOM 15 H6 MAN 6 9.317 23.022 20.459 +0.08+0.37 +0.424 3.587 ATOM 16 O3 MAN 6 5.756 25.760 21.477 +0.12 −0.31−0.227 3.587 ATOM 17 C3 MAN 6 4.419 25.745 20.970 +0.09 +0.16 +0.1133.587 ATOM 18 C2 MAN 6 4.454 25.095 19.591 −0.26 +0.12 +0.113 3.587 ATOM19 O2 MAN 6 5.483 25.680 18.804 +0.16 −0.53 −0.537 3.587 ATOM 20 HO2 MAN6 5.212 25.653 17.810 +0.10 +0.45 +0.424 3.587 ATOM 21 C1 MAN 6 3.12325.271 18.898 −0.39 +0.17 +0.227 3.587 ATOM 22 O4 NAG 6 3.198 24.75117.621 −0.01 −0.21 −0.227 3.587 ATOM 23 C4 NAG 6 3.369 23.334 17.489−0.40 +0.10 +0.113 3.587 ATOM 24 C5 NAG 6 4.514 23.067 16.489 −0.27+0.14 +0.113 3.587 ATOM 25 C6 NAG 6 5.903 23.299 17.061 −0.33 +0.13+0.113 3.587 ATOM 26 O6 NAG 6 6.647 22.090 17.151 +0.04 −0.54 −0.5373.587 ATOM 27 H6 NAG 6 6.328 21.436 16.422 +0.04 +0.38 +0.424 3.587 ATOM28 O5 NAG 6 4.493 21.711 16.067 +0.11 −0.19 −0.227 3.587 ATOM 29 C1 NAG6 3.293 21.379 15.397 −0.35 +0.09 +0.113 3.587 ATOM 30 C2 NAG 6 2.17721.348 16.453 −0.38 +0.10 +0.211 3.587 ATOM 31 N2 NAG 6 0.913 20.94315.879 −0.27 −0.25 −0.650 3.587 ATOM 32 HN2 NAG 6 0.344 20.224 16.346−0.01 −0.02 +0.440 3.587 ATOM 33 C7 NAG 6 0.481 21.496 14.748 −0.65+0.34 −0.396 3.587 ATOM 34 O7 NAG 6 1.113 22.360 14.141 +0.06 −0.43−0.396 3.587 ATOM 35 C8 NAG 6 −0.858 21.026 14.209 −0.49 +0.00 +0.0003.587 ATOM 36 C3 NAG 6 2.031 22.749 17.036 −0.50 +0.06 +0.113 3.587 ATOM37 O3 NAG 6 1.141 22.722 18.142 +0.18 +0.06 −0.537 3.587 ATOM 38 HO3 NAG6 1.594 22.251 18.937 −0.09 −0.05 +0.424 3.587 ATOM 39 O5 MAN 6 2.79326.666 18.829 +0.01 −0.17 −0.227 3.587 ATOM 40 C5 MAN 6 2.549 27.20720.132 −0.34 +0.08 +0.113 3.587 ATOM 41 C6 MAN 6 1.820 28.548 19.966−0.33 +0.08 +0.113 3.587 ATOM 42 O6 MAN 6 1.456 29.127 21.246 +0.15−0.17 −0.227 3.587 ATOM 43 C1 MAN 6 0.209 28.710 21.763 −0.27 +0.18+0.227 3.587 ATOM 44 O5 MAN 6 −0.175 29.343 22.996 +0.16 −0.20 −0.2273.587 ATOM 45 C5 MAN 6 −0.603 30.725 22.884 −0.11 +0.10 +0.113 3.587ATOM 46 C6 MAN 6 −0.881 31.263 24.285 −0.07 +0.10 +0.113 3.587 ATOM 47O6 MAN 6 −0.574 30.267 25.280 +0.20 −0.19 −0.227 3.587 ATOM 48 C1 MAN 6−1.717 29.756 25.916 −0.20 +0.23 +0.227 3.587 ATOM 49 O5 MAN 6 −1.98128.395 25.565 −0.03 −0.28 −0.227 3.587 ATOM 50 C5 MAN 6 −0.914 27.47325.894 −0.43 +0.12 +0.113 3.587 ATOM 51 C6 MAN 6 −1.365 26.092 25.464−0.71 +0.10 +0.113 3.587 ATOM 52 O6 MAN 6 −1.789 26.086 24.109 −0.07−0.42 −0.537 3.587 ATOM 53 H6 MAN 6 −2.284 26.965 23.899 +0.05 +0.53+0.424 3.587 ATOM 54 C4 MAN 6 −0.597 27.516 27.393 −0.41 +0.14 +0.1133.587 ATOM 55 O4 MAN 6 0.589 26.775 27.623 −0.15 −0.96 −0.537 3.587 ATOM56 HO4 MAN 6 1.167 27.260 28.325 +0.07 +0.56 +0.424 3.587 ATOM 57 C3 MAN6 −0.407 28.950 27.901 −0.30 +0.10 +0.113 3.587 ATOM 58 O3 MAN 6 −0.35128.949 29.320 −0.02 −0.42 −0.537 3.587 ATOM 59 HO3 MAN 6 0.472 29.48529.632 +0.07 +0.21 +0.424 3.587 ATOM 60 C2 MAN 6 −1.543 29.867 27.435−0.18 +0.10 +0.113 3.587 ATOM 61 O2 MAN 6 −2.752 29.513 28.090 +0.10−0.53 −0.537 3.587 ATOM 62 HO2 MAN 6 −2.536 29.093 29.006 +0.09 +0.44+0.424 3.587 ATOM 63 C4 MAN 6 −1.801 30.833 21.936 −0.17 +0.13 +0.1133.587 ATOM 64 O4 MAN 6 −2.221 32.186 21.834 +0.17 −0.54 −0.537 3.587ATOM 65 HO4 MAN 6 −3.011 32.350 22.475 +0.10 +0.46 +0.424 3.587 ATOM 66C3 MAN 6 −1.327 30.321 20.573 −0.29 +0.12 +0.113 3.587 ATOM 67 O3 MAN 6−2.316 30.510 19.524 +0.03 −0.26 −0.227 3.587 ATOM 68 C1 BDG 6 −3.66830.152 19.817 −0.40 +0.27 +0.227 3.587 ATOM 69 C2 BDG 6 −4.319 29.50418.574 −0.53 +0.11 +0.113 3.587 ATOM 70 O22 BDG 6 −5.612 29.011 18.933−0.11 −0.11 −0.113 3.587 ATOM 71 C3 BDG 6 −4.485 30.534 17.431 −0.60+0.13 +0.113 3.587 ATOM 72 O3 BDG 6 −5.213 29.961 16.374 −0.13 −0.64−0.537 3.587 ATOM 73 HO3 BDG 6 −5.267 30.631 15.668 +0.03 +0.50 +0.4243.587 ATOM 74 C4 BDG 6 −5.187 31.833 17.904 −0.36 +0.13 +0.113 3.587ATOM 75 O4 BDG 6 −5.153 32.784 16.866 +0.02 −0.62 −0.537 3.587 ATOM 76HO4 BDG 6 −5.622 33.575 17.187 +0.10 +0.42 +0.424 3.587 ATOM 77 C5 BDG 6−4.511 32.391 19.193 −0.24 +0.12 +0.113 3.587 ATOM 78 C6 BDG 6 −5.27733.585 19.833 −0.12 +0.10 +0.113 3.587 ATOM 79 O6 BDG 6 −5.255 34.72018.993 +0.17 −0.40 −0.537 3.587 ATOM 80 H6 BDG 6 −5.734 35.411 19.454+0.11 +0.28 +0.424 3.587 ATOM 81 O BDG 6 −4.407 31.349 20.195 +0.02−0.30 −0.227 3.587 ATOM 82 C2 MAN 6 −0.900 28.851 20.697 −0.39 +0.10+0.113 3.587 ATOM 83 O2 MAN 6 −2.019 28.061 21.075 −0.09 −0.52 −0.5373.587 ATOM 84 HO2 MAN 6 −1.806 27.065 20.921 +0.05 +0.30 +0.424 3.587ATOM 85 C4 MAN 6 3.857 27.187 20.933 −0.21 +0.11 +0.113 3.587 ATOM 86 O4MAN 6 3.610 27.634 22.259 +0.13 −0.54 −0.537 3.587 ATOM 87 HO4 MAN 62.619 27.900 22.353 +0.10 +0.36 +0.424 3.587 TER ENDMDL MODEL 47 USERRun = 47 USER Cluster Rank = 7 USER Number of conformations in thiscluster = 1 USER USER RMSD from reference structure = 3.664 A USER USEREstimated Free Energy of Binding = +0.18 kcal/mol [= (1) + (3)] USEREstimated Inhibition Constant, Ki = +1.35 [Temperature = 298.15 K] USERUSER Final Docked Energy = −2.64 kcal/mol [= (1) + (2)] USER USER (1)Final Intermolecular Energy = −4.80 kcal/mol USER (2) Final InternalEnergy of Ligand = +2.16 kcal/mol USER (3) Torsional Free Energy = +4.98kcal/mol USER USER USER DPF = new_oli.dpf USER NEWDPF movemohan_oligo.pdbq USER NEWDPF about 0.538000 27.870001 21.982000 USERNEWDPF tran0 0.067706 31.212406 16.183295 USER NEWDPF quat0 −0.516215−0.855680 0.036514 168.292099 USER NEWDPF ndihe 16 USER NEWDPF dihe0−180.00 46.15 −155.29 −50.59 −0.37 26.15 25.24 −45.23 122.92 −45.12151.09 120.60 −48.82 124.46 −37.97 −52.70 USER USER Rank x y z vdW Elecq RMS ATOM 1 C5 MAN 7 −6.007 31.943 19.509 −0.20 +0.13 +0.113 3.664 ATOM2 HO4 MAN 7 −5.691 33.341 17.247 +0.10 +0.42 +0.424 3.664 ATOM 3 O4 MAN7 −6.627 32.944 17.416 +0.12 −0.53 −0.537 3.664 ATOM 4 O5 MAN 7 −5.61030.700 20.134 −0.04 −0.32 −0.227 3.664 ATOM 5 HO2 MAN 7 −6.005 27.77618.374 −0.24 +0.30 +0.424 3.664 ATOM 6 O2 MAN 7 −6.297 28.752 18.222−0.16 −0.59 −0.537 3.664 ATOM 7 C2 MAN 7 −5.152 29.566 18.060 −0.52+0.11 +0.113 3.664 ATOM 8 C1 MAN 7 −4.610 29.970 19.420 −0.46 +0.26+0.227 3.664 ATOM 9 C4 MAN 7 −6.500 31.696 18.074 −0.31 +0.12 +0.1133.664 ATOM 10 O3 MAN 7 −6.101 30.452 16.041 −0.17 −0.74 −0.537 3.664ATOM 11 HO3 MAN 7 −5.403 29.960 15.466 +0.03 +0.48 +0.424 3.664 ATOM 12C3 MAN 7 −5.519 30.820 17.280 −0.57 +0.13 +0.113 3.664 ATOM 13 C6 MAN 7−7.082 32.561 20.387 −0.13 +0.12 +0.113 3.664 ATOM 14 O6 MAN 7 −6.55033.585 21.217 +0.20 −0.51 −0.537 3.664 ATOM 15 H6 MAN 7 −6.398 33.21522.165 +0.11 +0.46 +0.424 3.664 ATOM 16 O3 MAN 7 −3.457 30.724 19.220+0.03 −0.26 −0.227 3.664 ATOM 17 C3 MAN 7 −2.501 30.674 20.282 −0.31+0.13 +0.113 3.664 ATOM 18 C2 MAN 7 −1.416 31.702 19.975 −0.28 +0.13+0.113 3.664 ATOM 19 O2 MAN 7 −0.966 31.550 18.635 −0.10 −0.90 −0.5373.664 ATOM 20 HO2 MAN 7 0.024 31.827 18.572 +0.06 +0.83 +0.424 3.664ATOM 21 C1 MAN 7 −0.252 31.528 20.924 −0.16 +0.21 +0.227 3.664 ATOM 22O4 NAG 7 0.755 32.409 20.580 +0.16 −0.20 −0.227 3.664 ATOM 23 C4 NAG 72.029 32.242 21.216 −0.08 +0.09 +0.113 3.664 ATOM 24 C5 NAG 7 2.44533.587 21.847 −0.04 +0.07 +0.113 3.664 ATOM 25 C6 NAG 7 1.714 33.91923.138 −0.01 +0.07 +0.113 3.664 ATOM 26 O6 NAG 7 2.593 33.928 24.255+0.24 −0.31 −0.537 3.664 ATOM 27 H6 NAG 7 3.542 34.181 23.944 +0.12+0.24 +0.424 3.664 ATOM 28 O5 NAG 7 3.826 33.570 22.179 +0.23 −0.14−0.227 3.664 ATOM 29 C1 NAG 7 4.647 33.392 21.042 −0.03 +0.08 +0.1133.664 ATOM 30 C2 NAG 7 4.465 31.939 20.573 −0.06 +0.15 +0.211 3.664 ATOM31 N2 NAG 7 5.324 31.632 19.451 −0.06 −0.51 −0.650 3.664 ATOM 32 HN2 NAG7 5.265 32.194 18.591 +0.10 +0.37 +0.440 3.664 ATOM 33 C7 NAG 7 6.19330.626 19.526 −0.08 +0.32 +0.396 3.664 ATOM 34 O7 NAG 7 6.313 29.91820.524 +0.22 −0.30 −0.396 3.664 ATOM 35 C8 NAG 7 7.067 30.368 18.312−0.14 +0.00 +0.000 3.664 ATOM 36 C3 NAG 7 3.013 31.750 20.153 −0.12+0.09 +0.113 3.664 ATOM 37 O3 NAG 7 2.761 30.378 19.889 +0.15 −0.43−0.537 3.664 ATOM 38 HO3 NAG 7 2.753 29.853 20.775 +0.11 +0.33 +0.4243.664 ATOM 39 O5 MAN 7 0.241 30.182 20.845 +0.13 −0.19 −0.227 3.664 ATOM40 C5 MAN 7 −0.720 29.247 21.345 −0.30 +0.10 +0.113 3.664 ATOM 41 C6 MAN7 −0.002 27.917 21.614 −0.37 +0.08 +0.113 3.664 ATOM 42 O6 MAN 7 0.68327.922 22.893 +0.08 −0.17 −0.227 3.664 ATOM 43 C1 MAN 7 −0.080 27.45523.987 −0.37 +0.19 +0.227 3.664 ATOM 44 O5 MAN 7 0.618 26.561 24.871−0.04 −0.21 −0.227 3.664 ATOM 45 C5 MAN 7 1.608 27.179 25.733 −0.38+0.11 +0.113 3.664 ATOM 46 C6 MAN 7 2.311 26.083 26.530 −0.10 +0.11+0.113 3.664 ATOM 47 O6 MAN 7 3.653 26.483 26.869 +0.03 −0.14 −0.2273.664 ATOM 48 C1 MAN 7 4.621 25.948 26.003 −0.39 +0.22 +0.227 3.664 ATOM49 O5 MAN 7 4.839 26.763 24.848 −0.20 −0.28 −0.227 3.664 ATOM 50 C5 MAN7 5.287 28.108 25.140 −0.15 +0.09 +0.113 3.664 ATOM 51 C6 MAN 7 5.47328.817 23.814 −0.06 +0.09 +0.113 3.664 ATOM 52 O6 MAN 7 4.277 29.46123.400 +0.22 −0.40 −0.537 3.664 ATOM 53 H6 MAN 7 3.467 28.878 23.655+0.11 +0.34 +0.424 3.664 ATOM 54 C4 MAN 7 6.589 28.087 25.950 −0.16+0.06 +0.113 3.664 ATOM 55 O4 MAN 7 6.860 29.404 26.399 +0.18 −0.25−0.537 3.664 ATOM 56 HO4 MAN 7 7.225 29.371 27.361 +0.09 +0.13 +0.4243.664 ATOM 57 C3 MAN 7 6.500 27.147 27.158 −0.36 +0.04 +0.113 3.664 ATOM58 O3 MAN 7 7.790 26.985 27.730 +0.04 −0.12 −0.537 3.664 ATOM 59 HO3 MAN7 7.737 27.143 28.747 −0.09 −0.34 +0.424 3.664 ATOM 60 C2 MAN 7 5.94025.776 26.764 −0.51 +0.07 +0.113 3.664 ATOM 61 O2 MAN 7 6.879 25.08225.957 −0.03 −0.35 −0.537 3.664 ATOM 62 HO2 MAN 7 7.832 25.396 26.191+0.08 +0.26 +0.424 3.664 ATOM 63 C4 MAN 7 0.953 28.251 26.609 −0.27+0.10 +0.113 3.664 ATOM 64 O4 MAN 7 1.924 28.847 27.456 +0.12 −0.37−0.537 3.664 ATOM 65 HO4 MAN 7 1.891 28.402 28.385 +0.09 +0.29 +0.4243.664 ATOM 66 C3 MAN 7 0.366 29.295 25.656 −0.13 +0.09 +0.113 3.664 ATOM67 O3 MAN 7 −0.155 30.463 26.350 +0.21 −0.17 −0.227 3.664 ATOM 68 C1 BDG7 −0.495 31.604 25.560 −0.04 +0.17 +0.227 3.664 ATOM 69 C2 BDG 7 −0.29432.893 26.389 −0.02 +0.07 +0.113 3.664 ATOM 70 O22 BDG 7 −0.485 34.02525.537 +0.23 −0.07 −0.113 3.664 ATOM 71 C3 BDG 7 −1.313 32.973 27.550−0.03 +0.07 +0.113 3.664 ATOM 72 O3 BDG 7 −1.209 34.219 28.192 +0.23−0.30 −0.537 3.664 ATOM 73 HO3 BDG 7 −1.844 34.214 28.932 +0.12 +0.23+0.424 3.664 ATOM 74 C4 BDG 7 −2.772 32.753 27.072 −0.04 +0.08 +0.1133.664 ATOM 75 O4 BDG 7 −3.621 32.670 28.193 +0.22 −0.36 −0.537 3.664ATOM 76 HO4 BDG 7 −4.528 32.558 27.857 +0.12 +0.31 +0.424 3.664 ATOM 77C5 BDG 7 −2.881 31.469 26.196 −0.12 +0.10 +0.113 3.664 ATOM 78 C6 BDG 7−4.273 31.287 25.524 −0.09 +0.12 +0.113 3.664 ATOM 79 O6 BDG 7 −5.28031.054 26.485 +0.09 −0.54 −0.537 3.664 ATOM 80 H6 BDG 7 −6.101 30.94326.002 +0.08 +0.48 +0.424 3.664 ATOM 81 O BDG 7 −1.886 31.497 25.141+0.19 −0.20 −0.227 3.664 ATOM 82 C2 MAN 7 −0.699 28.637 24.766 −0.24+0.11 +0.113 3.664 ATOM 83 O2 MAN 7 −1.766 28.161 25.573 −0.01 −0.63−0.537 3.664 ATOM 84 HO2 MAN 7 −2.580 27.948 24.978 +0.07 +0.73 +0.4243.664 ATOM 85 C4 MAN 7 −1.939 29.238 20.412 −0.41 +0.12 +0.113 3.664ATOM 86 O4 MAN 7 −2.940 28.383 20.947 −0.09 −0.62 −0.537 3.664 ATOM 87HO4 MAN 7 −2.593 27.946 21.812 +0.07 +0.54 +0.424 3.664 TER ENDMDL MODEL32 USER Run = 32 USER Cluster Rank = 8 USER Number of conformations inthis cluster = 1 USER USER RMSD from reference structure = 4.670 A USERUSER Estimated Free Energy of Binding = +0.55 kcal/mol [= (1) + (3)]USER Estimated Inhibition Constant, Ki = +2.54 [Temperature = 298.15 K]USER USER Final Docked Energy = −2.39 kcal/mol [= (1) + (2)] USER USER(1) Final Intermolecular Energy = −4.43 kcal/mol USER (2) Final InternalEnergy of Ligand = +2.04 kcal/mol USER (3) Torsional Free Energy = +4.98kcal/mol USER USER USER DPF = new_oli.dpf USER NEWDPF movemohan_oligo.pdbq USER NEWDPF about 0.538000 27.870001 21.982000 USERNEWDPF tran0 −1.744661 30.964082 22.434648 USER NEWDPF quat0 0.7657410.619767 0.171843 −112.841517 USER NEWDPF ndihe 16 USER NEWDPF dihe0−99.04 −56.54 −127.16 −69.61 22.73 86.40 167.00 −17.99 8.60 6.72 147.07124.33 121.60 48.35 25.36 −66.80 USER USER Rank x y z vdW Elec q RMSATOM 1 C5 MAN 8 −3.832 30.441 29.057 −0.20 +0.09 +0.113 4.670 ATOM 2 HO4MAN 8 −3.287 32.901 28.153 +0.12 +0.28 +0.424 4.670 ATOM 3 O4 MAN 8−4.091 32.814 28.792 +0.22 −0.35 −0.537 4.670 ATOM 4 O5 MAN 8 −4.32929.158 28.612 +0.04 −0.24 −0.227 4.670 ATOM 5 HO2 MAN 8 −7.268 29.06126.835 +0.06 +0.66 +0.424 4.670 ATOM 6 O2 MAN 8 −6.764 29.796 27.350−0.02 −0.63 −0.537 4.670 ATOM 7 C2 MAN 8 −5.523 30.048 26.720 −0.16+0.13 +0.113 4.670 ATOM 8 C1 MAN 8 −4.490 29.042 27.196 −0.23 +0.26+0.227 4.670 ATOM 9 C4 MAN 8 −4.743 31.577 28.565 −0.11 +0.09 +0.1134.670 ATOM 10 O3 MAN 8 −6.041 32.391 26.696 +0.18 −0.45 −0.537 4.670ATOM 11 HO3 MAN 8 −6.162 32.381 25.673 +0.11 +0.40 +0.424 4.670 ATOM 12C3 MAN 8 −5.046 31.451 27.064 −0.17 +0.10 +0.113 4.670 ATOM 13 C6 MAN 8−3.751 30.387 30.574 −0.25 +0.09 +0.113 4.670 ATOM 14 O6 MAN 8 −4.23429.146 31.076 +0.17 −0.47 −0.537 4.670 ATOM 15 H6 MAN 8 −4.823 28.69430.364 +0.09 +0.42 +0.424 4.670 ATOM 16 O3 MAN 8 −3.300 29.288 26.516+0.04 −0.26 −0.227 4.670 ATOM 17 C3 MAN 8 −2.313 28.259 26.615 −0.42+0.14 +0.113 4.670 ATOM 18 C2 MAN 8 −1.187 28.781 27.501 −0.31 +0.12+0.113 4.670 ATOM 19 O2 MAN 8 −0.790 30.077 27.071 +0.19 −0.43 −0.5374.670 ATOM 20 HO2 MAN 8 0.211 30.214 27.273 +0.11 +0.30 +0.424 4.670ATOM 21 C1 MAN 8 −0.003 27.843 27.445 −0.39 +0.26 +0.227 4.670 ATOM 22O4 NAG 8 1.037 28.372 28.185 +0.01 −0.19 −0.227 4.670 ATOM 23 C4 NAG 82.250 28.691 27.491 −0.29 +0.08 +0.113 4.670 ATOM 24 C5 NAG 8 3.26127.547 27.716 −0.46 +0.06 +0.113 4.670 ATOM 25 C6 NAG 8 2.980 26.30126.892 −0.03 +0.08 +0.113 4.670 ATOM 26 O6 NAG 8 3.999 26.064 25.928−0.13 −0.56 −0.537 4.670 ATOM 27 H6 NAG 8 4.891 26.449 26.270 +0.07+0.31 +0.424 4.670 ATOM 28 O5 NAG 8 4.568 27.965 27.350 +0.04 −0.10−0.227 4.670 ATOM 29 C1 NAG 8 5.019 29.054 28.130 +0.14 +0.04 +0.1134.670 ATOM 30 C2 NAG 8 4.211 30.289 27.697 −0.20 +0.10 +0.211 4.670 ATOM31 N2 NAG 8 4.650 31.480 28.389 −0.12 −0.28 −0.650 4.670 ATOM 32 HN2 NAG8 4.377 31.633 29.369 +0.09 +0.15 +0.440 4.670 ATOM 33 C7 NAG 8 5.40732.380 27.764 −0.12 +0.19 +0.396 4.670 ATOM 34 O7 NAG 8 5.766 32.25526.595 +0.21 −0.20 −0.396 4.670 ATOM 35 C8 NAG 8 5.835 33.601 28.557−0.09 +0.00 +0.000 4.670 ATOM 36 C3 NAG 8 2.744 30.038 28.023 −0.16+0.06 +0.113 4.670 ATOM 37 O3 NAG 8 1.943 31.073 27.471 +0.18 −0.30−0.537 4.670 ATOM 38 HO3 NAG 8 1.912 30.975 26.447 +0.12 +0.26 +0.4244.670 ATOM 39 O5 MAN 8 0.417 27.673 26.083 +0.08 −0.22 −0.227 4.670 ATOM40 C5 MAN 8 −0.575 26.981 25.317 −0.48 +0.11 +0.113 4.670 ATOM 41 C6 MAN8 0.081 26.478 24.024 −0.26 +0.08 +0.113 4.670 ATOM 42 O6 MAN 8 1.51126.727 24.011 −0.02 −0.22 −0.227 4.670 ATOM 43 C1 MAN 8 1.916 27.87123.287 −0.24 +0.19 +0.227 4.670 ATOM 44 O5 MAN 8 2.964 28.637 23.908+0.18 −0.19 −0.227 4.670 ATOM 45 C5 MAN 8 4.288 28.046 23.854 −0.14+0.11 +0.113 4.670 ATOM 46 C6 MAN 8 5.250 28.939 24.633 −0.08 +0.08+0.113 4.670 ATOM 47 O6 MAN 8 6.284 28.148 25.253 +0.19 −0.15 −0.2274.670 ATOM 48 C1 MAN 8 7.517 28.818 25.328 −0.07 +0.13 +0.227 4.670 ATOM49 O5 MAN 8 8.273 28.452 26.485 +0.17 −0.10 −0.227 4.670 ATOM 50 C5 MAN8 8.597 27.044 26.569 −0.23 +0.06 +0.113 4.670 ATOM 51 C6 MAN 8 9.39926.842 27.838 −0.34 +0.07 +0.113 4.670 ATOM 52 O6 MAN 8 8.724 25.98028.744 −0.22 −0.38 −0.537 4.670 ATOM 53 H6 MAN 8 7.711 26.163 28.703−0.09 +0.09 +0.424 4.670 ATOM 54 C4 MAN 8 9.382 26.588 25.334 −0.14+0.07 +0.113 4.670 ATOM 55 O4 MAN 8 9.474 25.174 25.357 +0.11 −0.33−0.537 4.670 ATOM 56 HO4 MAN 8 9.357 24.806 24.402 +0.10 +0.26 +0.4244.670 ATOM 57 C3 MAN 8 8.710 27.031 24.029 −0.07 +0.08 +0.113 4.670 ATOM58 O3 MAN 8 9.587 26.793 22.937 +0.22 −0.37 −0.537 4.670 ATOM 59 HO3 MAN8 9.082 26.288 22.194 +0.12 +0.31 +0.424 4.670 ATOM 60 C2 MAN 8 8.33328.516 24.066 −0.03 +0.07 +0.113 4.670 ATOM 61 O2 MAN 8 9.507 29.31624.045 +0.23 −0.32 −0.537 4.670 ATOM 62 HO2 MAN 8 10.260 28.807 23.559+0.12 +0.26 +0.424 4.670 ATOM 63 C4 MAN 8 4.706 27.816 22.399 −0.13+0.11 +0.113 4.670 ATOM 64 O4 MAN 8 6.005 27.244 22.350 +0.19 −0.54−0.537 4.670 ATOM 65 HO4 MAN 8 6.702 27.986 22.188 +0.12 +0.35 +0.4244.670 ATOM 66 C3 MAN 8 3.679 26.853 21.796 −0.11 +0.13 +0.113 4.670 ATOM67 O3 MAN 8 4.036 26.414 20.456 +0.11 −0.23 −0.227 4.670 ATOM 68 C1 BDG8 4.394 27.419 19.505 −0.19 +0.20 +0.227 4.670 ATOM 69 C2 BDG 8 3.53727.260 18.228 −0.34 +0.10 +0.113 4.670 ATOM 70 O22 BDG 8 3.797 28.36317.357 +0.00 −0.10 −0.113 4.670 ATOM 71 C3 BDG 8 3.888 25.950 17.482−0.42 +0.11 +0.113 4.670 ATOM 72 O3 BDG 8 3.208 25.905 16.253 +0.21−0.60 −0.537 4.670 ATOM 73 HO3 BDG 8 3.433 25.054 15.833 +0.18 +0.56+0.424 4.670 ATOM 74 C4 BDG 8 5.412 25.798 17.241 −0.33 +0.13 +0.1134.670 ATOM 75 O4 BDG 8 5.674 24.518 16.714 −0.20 −0.84 −0.537 4.670 ATOM76 HO4 BDG 8 6.633 24.465 16.552 +0.08 +0.61 +0.424 4.670 ATOM 77 C5 BDG8 6.209 26.030 18.560 −0.14 +0.11 +0.113 4.670 ATOM 78 C6 BDG 8 7.75126.081 18.358 −0.12 +0.11 +0.113 4.670 ATOM 79 O6 BDG 8 8.256 24.83017.945 +0.15 −0.54 −0.537 4.670 ATOM 80 H6 BDG 8 9.205 24.934 17.850+0.11 +0.43 +0.424 4.670 ATOM 81 O BDG 8 5.805 27.280 19.174 +0.19 −0.21−0.227 4.670 ATOM 82 C2 MAN 8 2.286 27.498 21.835 −0.20 +0.08 +0.1134.670 ATOM 83 O2 MAN 8 2.281 28.670 21.032 +0.14 −0.40 −0.537 4.670 ATOM84 HO2 MAN 8 1.310 28.963 20.855 +0.10 +0.31 +0.424 4.670 ATOM 85 C4 MAN8 −1.823 27.867 25.200 −0.43 +0.14 +0.113 4.670 ATOM 86 O4 MAN 8 −2.84927.156 24.522 −0.13 −1.03 −0.537 4.670 ATOM 87 HO4 MAN 8 −2.497 26.23024.239 −0.01 +0.40 +0.424 4.670 TER ENDMDL MODEL 28 USER Run = 28 USERCluster Rank = 9 USER Number of conformations in this cluster = 1 USERUSER RMSD from reference structure = 3.635 A USER USER Estimated FreeEnergy of Binding = −0.43 kcal/mol [= (1) + (3)] USER EstimatedInhibition Constant, Ki = +0.48 [Temperature = 298.15 K] USER USER FinalDocked Energy = −2.23 kcal/mol [= (1) + (2)] USER USER (1) FinalIntermolecular Energy = −5.41 kcal/mol USER (2) Final Internal Energy ofLigand = +3.18 kcal/mol USER (3) Torsional Free Energy = +4.98 kcal/molUSER USER USER DPF = new_oli.dpf USER NEWDPF move mohan_oligo.pdbq USERNEWDPF about 0.538000 27.870001 21.982000 USER NEWDPF tran0 −3.63780631.531266 22.281049 USER NEWDPF quat0 −0.590159 −0.783732 0.19359050.454746 USER NEWDPF ndihe 16 USER NEWDPF dihe0 179.59 178.97 −106.37−104.04 13.20 12.48 −43.63 −25.81 106.01 −69.71 −173.93 28.93 65.5210.79 67.39 −35.49 USER USER Rank x y z vdW Elec q RMS ATOM 1 C5 MAN 90.442 27.268 25.979 −0.40 +0.11 +0.113 3.635 ATOM 2 HO4 MAN 9 −0.36029.520 27.184 +0.11 +0.35 +0.424 3.635 ATOM 3 O4 MAN 9 −0.316 28.67527.772 +0.08 −0.51 −0.537 3.635 ATOM 4 O5 MAN 9 0.009 26.296 24.999−0.08 −0.20 −0.227 3.635 ATOM 5 HO2 MAN 9 −3.114 24.904 25.330 −0.26+0.09 +0.424 3.635 ATOM 6 O2 MAN 9 −2.531 25.512 25.923 −0.23 −0.38−0.537 3.635 ATOM 7 C2 MAN 9 −2.337 26.755 25.277 −0.58 +0.14 +0.1133.635 ATOM 8 C1 MAN 9 −1.183 26.651 24.296 −0.43 +0.20 +0.227 3.635 ATOM9 C4 MAN 9 −0.676 27.543 26.999 −0.43 +0.13 +0.113 3.635 ATOM 10 O3 MAN9 −3.053 27.875 27.275 −0.06 −0.77 −0.537 3.635 ATOM 11 HO3 MAN 9 −3.93028.174 26.825 +0.06 +0.57 +0.424 3.635 ATOM 12 C3 MAN 9 −2.018 27.82726.309 −0.46 +0.14 +0.113 3.635 ATOM 13 C6 MAN 9 1.695 26.714 26.636−0.50 +0.12 +0.113 3.635 ATOM 14 O6 MAN 9 1.576 26.699 28.053 −0.36−0.75 −0.537 3.635 ATOM 15 H6 MAN 9 2.084 27.502 28.448 +0.07 +0.34+0.424 3.635 ATOM 16 O3 MAN 9 −1.057 27.875 23.644 +0.01 −0.23 −0.2273.635 ATOM 17 C3 MAN 9 −0.870 27.798 22.228 −0.41 +0.09 +0.113 3.635ATOM 18 C2 MAN 9 0.492 27.161 21.975 −0.04 +0.05 +0.113 3.635 ATOM 19 O2MAN 9 1.484 27.801 22.768 +0.09 −0.40 −0.537 3.635 ATOM 20 HO2 MAN 92.389 27.768 22.278 +0.09 +0.35 +0.424 3.635 ATOM 21 C1 MAN 9 0.85827.278 20.514 −0.37 +0.11 +0.227 3.635 ATOM 22 O4 NAG 9 2.128 26.77220.317 +0.05 −0.11 −0.227 3.635 ATOM 23 C4 NAG 9 2.536 26.506 18.969−0.37 +0.08 +0.113 3.635 ATOM 24 C5 NAG 9 2.562 24.978 18.755 −0.46+0.08 +0.113 3.635 ATOM 25 C6 NAG 9 1.188 24.352 18.585 −0.64 +0.05+0.113 3.635 ATOM 26 O6 NAG 9 1.005 23.823 17.278 −0.18 −0.34 −0.5373.635 ATOM 27 H6 NAG 9 1.917 23.540 16.892 +0.07 +0.32 +0.424 3.635 ATOM28 O5 NAG 9 3.280 24.659 17.570 −0.01 −0.21 −0.227 3.635 ATOM 29 C1 NAG9 4.629 25.076 17.634 −0.34 +0.12 +0.113 3.635 ATOM 30 C2 NAG 9 4.63526.610 17.546 −0.36 +0.21 +0.211 3.635 ATOM 31 N2 NAG 9 5.982 27.13617.529 −0.14 −0.66 −0.650 3.635 ATOM 32 HN2 NAG 9 6.337 27.663 18.338+0.11 +0.41 +0.440 3.635 ATOM 33 C7 NAG 9 6.765 26.942 16.471 −0.33+0.47 +0.396 3.635 ATOM 34 O7 NAG 9 6.401 26.321 15.473 +0.13 −0.56−0.396 3.635 ATOM 35 C8 NAG 9 8.169 27.517 16.528 −0.24 +0.00 +0.0003.635 ATOM 36 C3 NAG 9 3.902 27.162 18.763 −0.29 +0.10 +0.113 3.635 ATOM37 O3 NAG 9 3.725 28.564 18.625 +0.07 −0.44 −0.537 3.635 ATOM 38 HO3 NAG9 3.019 28.752 17.900 +0.07 +0.33 +0.424 3.635 ATOM 39 O5 MAN 9 0.82428.656 20.114 +0.01 −0.16 −0.227 3.635 ATOM 40 C5 MAN 9 −0.509 29.17520.151 −0.35 +0.09 +0.113 3.635 ATOM 41 C6 MAN 9 −0.539 30.480 19.344−0.23 +0.12 +0.113 3.635 ATOM 42 O6 MAN 9 0.722 31.192 19.420 +0.02−0.24 −0.227 3.635 ATOM 43 C1 MAN 9 0.640 32.587 19.207 −0.06 +0.33+0.227 3.635 ATOM 44 O5 MAN 9 −0.446 33.238 19.890 −0.07 −0.25 −0.2273.635 ATOM 45 C5 MAN 9 −0.282 33.394 21.323 −0.10 +0.09 +0.113 3.635ATOM 46 C6 MAN 9 −1.554 34.014 21.893 −0.07 +0.08 +0.113 3.635 ATOM 47O6 MAN 9 −1.381 34.333 23.288 +0.23 −0.15 −0.227 3.635 ATOM 48 C1 MAN 9−2.225 33.591 24.130 −0.04 +0.17 +0.227 3.635 ATOM 49 O5 MAN 9 −1.81432.228 24.260 +0.20 −0.19 −0.227 3.635 ATOM 50 C5 MAN 9 −0.482 32.05224.801 −0.03 +0.08 +0.113 3.635 ATOM 51 C6 MAN 9 −0.220 30.562 24.875−0.07 +0.09 +0.113 3.635 ATOM 52 O6 MAN 9 1.102 30.248 24.462 +0.22−0.40 −0.537 3.635 ATOM 53 H6 MAN 9 1.372 30.861 23.679 +0.12 +0.31+0.424 3.635 ATOM 54 C4 MAN 9 −0.360 32.711 26.179 −0.02 +0.07 +0.1133.635 ATOM 55 O4 MAN 9 1.005 32.709 26.559 +0.23 −0.32 −0.537 3.635 ATOM56 HO4 MAN 9 1.234 33.598 27.024 +0.12 +0.23 +0.424 3.635 ATOM 57 C3 MAN9 −0.885 34.151 26.178 −0.01 +0.07 +0.113 3.635 ATOM 58 O3 MAN 9 −0.96734.629 27.512 +0.23 −0.30 −0.537 3.635 ATOM 59 HO3 MAN 9 −0.507 35.54927.577 +0.12 +0.22 +0.424 3.635 ATOM 60 C2 MAN 9 −2.262 34.248 25.514−0.02 +0.07 +0.113 3.635 ATOM 61 O2 MAN 9 −3.238 33.613 26.327 +0.22−0.37 −0.537 3.635 ATOM 62 HO2 MAN 9 −2.943 33.654 27.314 +0.12 +0.27+0.424 3.635 ATOM 63 C4 MAN 9 0.984 34.202 21.625 −0.07 +0.07 +0.1133.635 ATOM 64 O4 MAN 9 1.137 34.359 23.028 +0.23 −0.33 −0.537 3.635 ATOM65 HO4 MAN 9 0.765 35.276 23.315 +0.12 +0.24 +0.4$$4 3.635 ATOM 66 C3MAN 9 2.159 33.408 21.049 −0.08 +0.08 +0.1$$3 3.635 ATOM 67 O3 MAN 93.451 33.976 21.399 +0.22 −0.14 −0.227 3.635 ATOM 68 C1 BDG 9 4.16533.376 22.481 +0.00 +0.14 +0.227 3.635 ATOM 69 C2 BDG 9 4.758 34.47723.391 +0.00 +0.06 +0.113 3.635 ATOM 70 O22 BDG 9 5.330 33.862 24.548+0.23 −0.06 −0.113 3.635 ATOM 71 C3 BDG 9 5.864 35.271 22.657 +0.00+0.06 +0.113 3.635 ATOM 72 O3 BDG 9 6.487 36.159 23.550 +0.24 −0.28−0.537 3.635 ATOM 73 HO3 BDG 9 7.153 36.656 23.040 +0.12 +0.22 +0.4243.635 ATOM 74 C4 BDG 9 6.929 34.344 22.015 +0.00 +0.07 +0.113 3.635 ATOM75 O4 BDG 9 7.804 35.116 21.227 +0.23 −0.32 −0.537 3.635 ATOM 76 HO4 BDG9 8.472 34.509 20.861 +0.12 +0.27 +0.424 3.635 ATOM 77 C5 BDG 9 6.25333.227 21.164 −0.01 +0.07 +0.113 3.635 ATOM 78 C6 BDG 9 7.246 32.14820.645 −0.02 +0.08 +0.113 3.635 ATOM 79 O6 BDG 9 8.157 32.694 19.715+0.22 −0.40 −0.537 3.635 ATOM 80 H6 BDG 9 8.727 31.975 19.434 +0.12+0.33 +0.424 3.635 ATOM 81 O BDG 9 5.237 32.549 21.945 +0.23 −0.15−0.227 3.635 ATOM 82 C2 MAN 9 1.988 33.270 19.528 −0.23 +0.10 +0.1133.635 ATOM 83 O2 MAN 9 2.019 34.557 18.928 +0.03 −0.38 −0.537 3.635 ATOM84 HO2 MAN 9 2.153 34.459 17.911 +0.06 +0.34 +0.424 3.635 ATOM 85 C4 MAN9 −0.989 29.212 21.608 −0.29 +0.11 +0.113 3.635 ATOM 86 O4 MAN 9 −2.34429.637 21.652 +0.02 −0.80 −0.537 3.635 ATOM 87 HO4 MAN 9 −2.667 29.85420.699 +0.09 +0.52 +0.424 3.635 TER ENDMDL MODEL 82 USER Run = 82 USERCluster Rank = 10 USER Number of conformations in this cluster = 1 USERUSER RMSD from reference structure = 3.976 A USER USER Estimated FreeEnergy of Binding = −3.82 kcal/mol [= (1) + (3)] USER EstimatedInhibition Constant, Ki = +0.00 [Temperature = 298.15 K] USER USER FinalDocked Energy = −2.08 kcal/mol [= (1) + (2)] USER USER (1) FinalIntermolecular Energy = −8.80 kcal/mol USER (2) Final Internal Energy ofLigand = +6.72 kcal/mol USER (3) Torsional Free Energy = +4.98 kcal/molUSER USER USER DPF = new_oli.dpf USER NEWDPF move mohan_oligo.pdbq USERNEWDPF about 0.538000 27.870001 21.982000 USER NEWDPF tran0 3.16086029.290699 21.244501 USER NEWDPF quat0 0.653117 −0.511031 −0.55882639.979468 USER NEWDPF ndihe 16 USER NEWDPF dihe0 74.12 −103.33 5.49−41.34 −5.08 95.14 11.09 152.81 −16.96 −16.83 −110.81 108.10 124.89−4.74 −0.29 23.47 USER USER Rank x y z vdW Elec q RMS ATOM 1 C5 MAN 105.749 23.764 17.891 −0.26 +0.12 +0.113 3.976 ATOM 2 HO4 MAN 10 5.88223.727 20.564 +0.10 +0.54 +0.424 3.976 ATOM 3 O4 MAN 10 5.670 22.83020.102 +0.06 −0.62 −0.537 3.976 ATOM 4 O5 MAN 10 4.931 24.263 16.807−0.22 −0.33 −0.227 3.976 ATOM 5 HO2 MAN 10 1.552 23.647 16.880 +0.06+0.31 +0.424 3.976 ATOM 6 O2 MAN 10 2.354 23.325 17.440 −0.04 −0.36−0.537 3.976 ATOM 7 C2 MAN 10 2.923 24.423 18.125 −0.45 +0.09 +0.1133.976 ATOM 8 C1 MAN 10 3.890 25.155 17.212 −0.42 +0.25 +0.227 3.976 ATOM9 C4 MAN 10 4.880 23.068 18.951 −0.26 +0.11 +0.113 3.976 ATOM 10 O3 MAN10 2.798 23.177 20.173 −0.01 −0.32 −0.537 3.976 ATOM 11 HO3 MAN 10 2.05023.789 20.530 +0.01 −0.15 +0.424 3.976 ATOM 12 C3 MAN 10 3.675 23.93119.353 −0.35 +0.10 +0.113 3.976 ATOM 13 C6 MAN 10 6.774 22.823 17.280−0.36 +0.12 +0.113 3.976 ATOM 14 O6 MAN 10 6.159 21.878 16.413 +0.10−0.49 −0.537 3.976 ATOM 15 H6 MAN 10 6.839 21.569 15.704 +0.03 +0.35+0.424 3.976 ATOM 16 O3 MAN 10 4.388 26.257 17.901 +0.06 −0.22 −0.2273.976 ATOM 17 C3 MAN 10 3.494 27.367 18.010 −0.28 +0.10 +0.113 3.976ATOM 18 C2 MAN 10 4.282 28.631 17.680 −0.37 +0.10 +0.113 3.976 ATOM 19O2 MAN 10 5.498 28.651 18.415 +0.14 −0.48 −0.537 3.976 ATOM 20 HO2 MAN10 5.765 29.627 18.610 +0.11 +0.37 +0.424 3.976 ATOM 21 C1 MAN 10 3.46429.857 18.017 −0.38 +0.19 +0.227 3.976 ATOM 22 O4 NAG 10 4.222 30.98917.791 +0.02 −0.19 −0.227 3.976 ATOM 23 C4 NAG 10 4.093 32.071 18.721−0.23 +0.09 +0.113 3.976 ATOM 24 C5 NAG 10 4.760 31.661 20.051 −0.08+0.09 +0.113 3.976 ATOM 25 C6 NAG 10 6.279 31.712 20.024 −0.05 +0.09+0.113 3.976 ATOM 26 O6 NAG 10 6.790 32.715 20.893 +0.23 −0.37 −0.5373.976 ATOM 27 H6 NAG 10 6.132 32.861 21.672 +0.12 +0.28 +0.424 3.976ATOM 28 O5 NAG 10 4.363 32.540 21.094 +0.22 −0.16 −0.227 3.976 ATOM 29C1 NAG 10 2.968 32.504 21.320 −0.05 +0.08 +0.113 3.976 ATOM 30 C2 NAG 102.295 33.190 20.120 −0.15 +0.17 +0.211 3.976 ATOM 31 N2 NAG 10 0.86233.272 20.291 −0.11 −0.57 −0.650 3.976 ATOM 32 HN2 NAG 10 0.332 32.44020.583 +0.11 +0.41 +0.440 3.976 ATOM 33 C7 NAG 10 0.224 34.420 20.072−0.21 +0.26 +0.396 3.976 ATOM 34 O7 NAG 10 0.799 35.449 19.721 +0.11−0.11 −0.396 3.976 ATOM 35 C8 NAG 10 −1.280 34.431 20.278 −0.19 +0.00+0.000 3.976 ATOM 36 C3 NAG 10 2.601 32.375 18.870 −0.29 +0.11 +0.1133.976 ATOM 37 O3 NAG 10 2.155 33.073 17.717 −0.06 −0.66 −0.537 3.976ATOM 38 HO3 NAG 10 2.767 33.884 17.547 +0.07 +0.39 +0.424 3.976 ATOM 39O5 MAN 10 3.069 29.812 19.396 +0.11 −0.18 −0.227 3.976 ATOM 40 C5 MAN 102.151 28.741 19.639 −0.32 +0.08 +0.113 3.976 ATOM 41 C6 MAN 10 1.46728.991 20.989 −0.22 +0.08 +0.113 3.976 ATOM 42 O6 MAN 10 2.424 29.33422.025 +0.19 −0.17 −0.227 3.976 ATOM 43 C1 MAN 10 2.853 28.254 22.829−0.17 +0.20 +0.227 3.976 ATOM 44 O5 MAN 10 4.276 28.049 22.854 +0.17−0.22 −0.227 3.976 ATOM 45 C5 MAN 10 5.035 29.017 23.624 −0.06 +0.09+0.113 3.976 ATOM 46 C6 MAN 10 6.521 28.705 23.467 −0.04 +0.08 +0.1133.976 ATOM 47 O6 MAN 10 7.066 28.199 24.702 +0.21 −0.15 −0.227 3.976ATOM 48 C1 MAN 10 7.628 26.919 24.571 −0.13 +0.16 +0.227 3.976 ATOM 49O5 MAN 10 8.608 26.642 25.575 +0.16 −0.14 −0.227 3.976 ATOM 50 C5 MAN 108.110 26.704 26.932 −0.32 +0.06 +0.113 3.976 ATOM 51 C6 MAN 10 9.26926.379 27.852 −0.40 +0.08 +0.113 3.976 ATOM 52 O6 MAN 10 9.101 25.10828.465 −0.27 −0.74 −0.537 3.976 ATOM 53 H6 MAN 10 8.106 24.963 28.688+0.03 +0.49 +0.424 3.976 ATOM 54 C4 MAN 10 6.946 25.727 27.133 −0.46+0.07 +0.113 3.976 ATOM 55 O4 MAN 10 6.354 25.987 28.395 −0.46 −0.23−0.537 3.976 ATOM 56 HO4 MAN 10 5.330 25.906 28.317 −0.27 +0.05 +0.4243.976 ATOM 57 C3 MAN 10 5.884 25.864 26.036 −0.46 +0.09 +0.113 3.976ATOM 58 O3 MAN 10 4.958 24.792 26.134 −0.13 −0.47 −0.537 3.976 ATOM 59HO3 MAN 10 3.997 25.165 26.122 −0.03 +0.46 +0.424 3.976 ATOM 60 C2 MAN10 6.515 25.868 24.640 −0.29 +0.11 +0.113 3.976 ATOM 61 O2 MAN 10 7.04024.584 24.340 +0.01 −0.43 −0.537 3.976 ATOM 62 HO2 MAN 10 6.508 23.86724.855 −0.19 +0.22 +0.424 3.976 ATOM 63 C4 MAN 10 4.560 29.025 25.080−0.10 +0.08 +0.113 3.976 ATOM 64 O4 MAN 10 5.310 29.968 25.832 +0.20−0.31 −0.537 3.976 ATOM 65 HO4 MAN 10 6.073 29.485 26.328 +0.11 +0.21+0.424 3.976 ATOM 66 C3 MAN 10 3.081 29.421 25.055 −0.08 +0.08 +0.1133.976 ATOM 67 O3 MAN 10 2.529 29.626 26.385 +0.19 −0.15 −0.227 3.976ATOM 68 C1 BDG 10 1.407 30.501 26.508 −0.08 +0.15 +0.227 3.976 ATOM 69C2 BDG 10 1.357 31.093 27.935 −0.13 +0.06 +0.113 3.976 ATOM 70 O22 BDG10 0.326 32.082 27.990 +0.21 −0.07 −0.113 3.976 ATOM 71 C3 BDG 10 1.04429.997 28.981 −0.27 +0.06 +0.113 3.976 ATOM 72 O3 BDG 10 0.855 30.58330.245 +0.08 −0.17 −0.537 3.976 ATOM 73 HO3 BDG 10 0.691 29.857 30.875−0.19 −0.03 +0.424 3.976 ATOM 74 C4 BDG 10 −0.205 29.158 28.603 −0.34+0.09 +0.113 3.976 ATOM 75 O4 BDG 10 −0.331 28.081 29.502 −0.11 −0.55−0.537 3.976 ATOM 76 HO4 BDG 10 −1.136 27.593 29.252 +0.06 +0.68 +0.4243.976 ATOM 77 C5 BDG 10 −0.107 28.649 27.134 −0.27 +0.10 +0.113 3.976ATOM 78 C6 BDG 10 −1.406 27.962 26.623 −0.40 +0.13 +0.113 3.976 ATOM 79O6 BDG 10 −1.660 26.760 27.318 +0.18 −0.83 −0.537 3.976 ATOM 80 H6 BDG10 −2.464 26.392 26.946 −0.13 +0.50 +0.424 3.976 ATOM 81 O BDG 10 0.18729.752 26.240 +0.19 −0.18 −0.227 3.976 ATOM 82 C2 MAN 10 2.283 28.37724.260 −0.16 +0.09 +0.113 3.976 ATOM 83 O2 MAN 10 2.368 27.117 24.910+0.05 −0.56 −0.537 3.976 ATOM 84 HO2 MAN 10 1.649 26.485 24.531 +0.07+0.45 +0.424 3.976 ATOM 85 C4 MAN 10 2.878 27.405 19.430 −0.34 +0.08+0.113 3.976 ATOM 86 O4 MAN 10 1.956 26.334 19.577 −0.03 −0.27 −0.5373.976 ATOM 87 HO4 MAN 10 1.030 26.710 19.824 +0.01 +0.18 +0.424 3.976TER ENDMDL MODEL 84 USER Run = 84 USER Cluster Rank = 11 USER Number ofconformations in this cluster = 1 USER USER RMSD from referencestructure = 3.445 A USER USER Estimated Free Energy of Binding = −0.46kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki = +0.46[Temperature = 298.15 K] USER USER Final Docked Energy = −2.05 kcal/mol[= (1) + (2)] USER USER (1) Final Intermolecular Energy = −5.44 kcal/molUSER (2) Final Internal Energy of Ligand = +3.39 kcal/mol USER (3)Torsional Free Energy = +4.98 kcal/mol USER USER USER DPF = new_oli.dpfUSER NEWDPF move mohan_oligo.pdbq USER NEWDPF about 0.538000 27.87000121.982000 USER NEWDPF tran0 4.347370 27.163730 21.896105 USER NEWDPFquat0 0.996282 0.076147 0.040306 43.401175 USER NEWDPF ndihe 16 USERNEWDPF dihe0 −52.06 −10.45 179.33 −19.96 60.12 116.71 −4.34 −92.00108.31 −87.78 −5.82 63.85 109.95 26.07 −10.80 −8.04 USER USER Rank x y zvdW Elec q RMS ATOM 1 C5 MAN 11 8.097 24.685 16.577 −0.37 +0.14 +0.1133.445 ATOM 2 HO4 MAN 11 9.007 24.169 19.042 +0.10 +0.40 +0.424 3.445ATOM 3 O4 MAN 11 9.111 23.416 18.346 +0.05 −0.56 −0.537 3.445 ATOM 4 O5MAN 11 6.865 24.888 15.848 −0.01 −0.38 −0.227 3.445 ATOM 5 HO2 MAN 114.347 22.577 16.199 +0.01 +0.46 +0.424 3.445 ATOM 6 O2 MAN 11 5.33022.620 16.501 +0.03 −0.58 −0.537 3.445 ATOM 7 C2 MAN 11 5.496 23.68317.419 −0.31 +0.13 +0.113 3.445 ATOM 8 C1 MAN 11 5.698 24.987 16.668−0.09 +0.35 +0.227 3.445 ATOM 9 C4 MAN 11 8.003 23.432 17.463 −0.36+0.12 +0.113 3.445 ATOM 10 O3 MAN 11 6.569 22.166 18.939 +0.06 −0.53−0.537 3.445 ATOM 11 HO3 MAN 11 5.764 22.199 19.581 +0.10 +0.45 +0.4243.445 ATOM 12 C3 MAN 11 6.713 23.421 18.295 −0.26 +0.12 +0.113 3.445ATOM 13 C6 MAN 11 9.212 24.580 15.551 −0.53 +0.15 +0.113 3.445 ATOM 14O6 MAN 11 9.078 25.567 14.535 −0.40 −1.00 −0.537 3.445 ATOM 15 H6 MAN 118.584 26.386 14.915 +0.07 +0.65 +0.424 3.445 ATOM 16 O3 MAN 11 5.80526.013 17.602 +0.11 −0.25 −0.227 3.445 ATOM 17 C3 MAN 11 4.678 26.89117.679 −0.34 +0.11 +0.113 3.445 ATOM 18 C2 MAN 11 5.203 28.292 17.978−0.26 +0.10 +0.113 3.445 ATOM 19 O2 MAN 11 6.117 28.247 19.066 +0.19−0.47 −0.537 3.445 ATOM 20 HO2 MAN 11 6.076 29.135 19.586 +0.11 +0.35+0.424 3.445 ATOM 21 C1 MAN 11 4.056 29.215 18.317 −0.31 +0.19 +0.2273.445 ATOM 22 O4 NAG 11 4.554 30.455 18.667 +0.11 −0.19 −0.227 3.445ATOM 23 C4 NAG 11 3.759 31.604 18.346 −0.31 +0.10 +0.113 3.445 ATOM 24C5 NAG 11 4.573 32.873 18.675 −0.20 +0.09 +0.113 3.445 ATOM 25 C6 NAG 115.656 33.195 17.658 −0.14 +0.11 +0.113 3.445 ATOM 26 O6 NAG 11 5.38534.404 16.961 +0.08 −0.52 −0.537 3.445 ATOM 27 H6 NAG 11 4.829 35.02917.561 +0.10 +0.32 +0.424 3.445 ATOM 28 O5 NAG 11 3.722 34.011 18.704+0.13 −0.17 −0.227 3.445 ATOM 29 C1 NAG 11 2.726 33.907 19.702 −0.17+0.08 +0.113 3.445 ATOM 30 C2 NAG 11 1.726 32.836 19.236 −0.27 +0.22+0.211 3.445 ATOM 31 N2 NAG 11 0.621 32.705 20.159 −0.12 −0.64 −0.6503.445 ATOM 32 HN2 NAG 11 0.748 32.950 21.150 +0.11 +0.35 +0.440 3.445ATOM 33 C7 NAG 11 −0.562 32.269 19.732 −0.28 +0.49 +0.396 3.445 ATOM 34O7 NAG 11 −0.779 31.960 18.561 +0.02 −0.84 −0.396 3.445 ATOM 35 C8 NAG11 −1.678 32.165 20.756 −0.18 +0.00 +0.000 3.445 ATOM 36 C3 NAG 11 2.46031.503 19.148 −0.27 +0.10 +0.113 3.445 ATOM 37 O3 NAG 11 1.621 30.53018.546 −0.01 −0.49 −0.537 3.445 ATOM 38 HO3 NAG 11 1.518 30.736 17.542+0.06 +0.44 +0.424 3.445 ATOM 39 O5 MAN 11 3.305 28.674 19.415 +0.10−0.18 −0.227 3.445 ATOM 40 C5 MAN 11 2.639 27.463 19.041 −0.34 +0.08+0.113 3.445 ATOM 41 C6 MAN 11 1.558 27.166 20.089 −0.39 +0.06 +0.1133.445 ATOM 42 O6 MAN 11 1.766 27.924 21.310 +0.09 −0.15 −0.227 3.445ATOM 43 C1 MAN 11 2.156 27.160 22.433 −0.08 +0.18 +0.227 3.445 ATOM 44O5 MAN 11 3.548 26.798 22.463 +0.17 −0.33 −0.227 3.445 ATOM 45 C5 MAN 114.468 27.873 22.785 −0.14 +0.11 +0.113 3.445 ATOM 46 C6 MAN 11 5.89427.340 22.683 −0.11 +0.11 +0.113 3.445 ATOM 47 O6 MAN 11 5.887 25.92222.421 +0.13 −0.33 −0.227 3.445 ATOM 48 C1 MAN 11 6.400 25.165 23.486−0.19 +0.31 +0.227 3.445 ATOM 49 O5 MAN 11 6.345 23.757 23.239 +0.01−0.31 −0.227 3.445 ATOM 50 C5 MAN 11 7.082 23.325 22.070 −0.38 +0.12+0.113 3.445 ATOM 51 C6 MAN 11 6.922 21.822 21.969 −0.47 +0.13 +0.1133.445 ATOM 52 O6 MAN 11 5.567 21.461 21.740 −0.12 −0.89 −0.537 3.445ATOM 53 H6 MAN 11 4.949 22.091 22.272 +0.06 +0.81 +0.424 3.445 ATOM 54C4 MAN 11 8.558 23.723 22.176 −0.29 +0.09 +0.113 3.445 ATOM 55 O4 MAN 119.179 23.483 20.924 +0.07 −0.45 −0.537 3.445 ATOM 56 HO4 MAN 11 9.83824.246 20.715 +0.11 +0.34 +0.424 3.445 ATOM 57 C3 MAN 11 8.731 25.19922.552 −0.13 +0.09 +0.113 3.445 ATOM 58 O3 MAN 11 10.092 25.455 22.865+0.20 −0.36 −0.537 3.445 ATOM 59 HO3 MAN 11 10.415 26.285 22.345 +0.12+0.29 +0.424 3.445 ATOM 60 C2 MAN 11 7.852 25.581 23.748 −0.20 +0.09+0.113 3.445 ATOM 61 O2 MAN 11 8.333 24.950 24.925 +0.08 −0.32 −0.5373.445 ATOM 62 HO2 MAN 11 9.347 24.788 24.838 +0.10 +0.25 +0.424 3.445ATOM 63 C4 MAN 11 4.130 28.465 24.157 −0.12 +0.10 +0.113 3.445 ATOM 64O4 MAN 11 5.038 29.512 24.472 +0.22 −0.37 −0.537 3.445 ATOM 65 HO4 MAN11 5.790 29.147 25.074 +0.12 +0.27 +0.424 3.445 ATOM 66 C3 MAN 11 2.70429.011 24.060 −0.10 +0.09 +0.113 3.445 ATOM 67 O3 MAN 11 2.299 29.74925.246 +0.21 −0.16 −0.227 3.445 ATOM 68 C1 BDG 11 1.553 30.952 25.053−0.03 +0.16 +0.227 3.445 ATOM 69 C2 BDG 11 2.520 32.152 24.918 −0.01+0.07 +0.113 3.445 ATOM 70 O22 BDG 11 1.766 33.315 24.570 +0.23 −0.07−0.113 3.445 ATOM 71 C3 BDG 11 3.259 32.423 26.250 −0.03 +0.06 +0.1133.445 ATOM 72 O3 BDG 11 4.012 33.605 26.145 +0.23 −0.29 −0.537 3.445ATOM 73 HO3 BDG 11 4.482 33.721 26.992 +0.12 +0.21 +0.424 3.445 ATOM 74C4 BDG 11 2.287 32.530 27.454 −0.06 +0.06 +0.113 3.445 ATOM 75 O4 BDG 113.031 32.608 28.647 +0.17 −0.25 −0.537 3.445 ATOM 76 HO4 BDG 11 2.39332.700 29.377 +0.10 +0.19 +0.424 3.445 ATOM 77 C5 BDG 11 1.308 31.31827.487 −0.10 +0.07 +0.113 3.445 ATOM 78 C6 BDG 11 0.183 31.452 28.553−0.13 +0.06 +0.113 3.445 ATOM 79 O6 BDG 11 0.709 31.420 29.862 +0.11−0.23 −0.537 3.445 ATOM 80 H6 BDG 11 −0.037 31.498 30.460 +0.10 +0.18+0.424 3.445 ATOM 81 O BDG 11 0.671 31.154 26.194 +0.22 −0.15 −0.2273.445 ATOM 82 C2 MAN 11 1.735 27.861 23.744 −0.25 +0.10 +0.113 3.445ATOM 83 O2 MAN 11 1.751 26.920 24.807 +0.02 −0.54 −0.537 3.445 ATOM 84HO2 MAN 11 0.940 26.290 24.722 +0.07 +0.40 +0.424 3.445 ATOM 85 C4 MAN11 3.692 26.382 18.759 −0.32 +0.10 +0.113 3.445 ATOM 86 O4 MAN 11 3.05025.202 18.297 +0.00 −0.44 −0.537 3.445 ATOM 87 HO4 MAN 11 2.030 25.34318.298 +0.07 +0.31 +0.424 3.445 TER ENDMDL MODEL 55 USER Run = 55 USERCluster Rank = 12 USER Number of conformations in this cluster = 1 USERUSER RMSD from reference structure = 3.732 A USER USER Estimated FreeEnergy of Binding = +0.22 kcal/mol [= (1) + (3)] USER EstimatedInhibition Constant, Ki = +1.45 [Temperature = 298.15 K] USER USER FinalDocked Energy = −2.03 kcal/mol [= (1) + (2)] USER USER (1) FinalIntermolecular Energy = −4.76 kcal/mol USER (2) Final Internal Energy ofLigand = +2.72 kcal/mol USER (3) Torsional Free Energy = +4.98 kcal/molUSER USER USER DPF = new_oli.dpf USER NEWDPF move mohan_oligo.pdbq USERNEWDPF about 0.538000 27.870001 21.982000 USER NEWDPF tran0 −1.04171729.565840 16.927652 USER NEWDPF quat0 0.695145 0.716580 −0.057317−179.977341 USER NEWDPF ndihe 16 USER NSWDPF dihe0 122.95 52.93 180.00−34.66 48.68 36.86 −17.57 −65.43 −74.44 −125.42 118.88 123.27 35.0120.90 21.35 −28.16 USER USER Rank x y z vdW Elec q RMS ATOM 1 C5 MAN 12−6.471 33.404 18.996 −0.13 +0.10 +0.113 3.732 ATOM 2 HO4 MAN 12 −5.37134.037 16.639 +0.09 +0.43 +0.424 3.732 ATOM 3 O4 MAN 12 −6.398 34.10416.700 +0.08 −0.49 −0.537 3.732 ATOM 4 O5 MAN 12 −6.714 32.271 19.861+0.17 −0.24 −0.227 3.732 ATOM 5 HO2 MAN 12 −8.178 29.466 18.523 +0.06+0.56 +0.424 3.732 ATOM 6 O2 MAN 12 −8.001 30.419 18.177 −0.07 −0.70−0.537 3.732 ATOM 7 C2 MAN 12 −6.606 30.639 18.094 −0.46 +0.13 +0.1133.732 ATOM 8 C1 MAN 12 −6.071 31.062 19.451 −0.29 +0.27 +0.227 3.732ATOM 9 C4 MAN 12 −6.888 33.083 17.551 −0.24 +0.11 +0.113 3.732 ATOM 10O3 MAN 12 −6.884 31.387 15.831 +0.06 −0.72 −0.537 3.732 ATOM 11 HO3 MAN12 −6.420 30.542 15.467 +0.05 +0.62 +0.424 3.732 ATOM 12 C3 MAN 12−6.317 31.737 17.082 −0.45 +0.13 +0.113 3.732 ATOM 13 C6 MAN 12 −7.24734.578 19.570 −0.06 +0.09 +0.113 3.732 ATOM 14 O6 MAN 12 −6.379 35.52420.182 +0.22 −0.36 −0.537 3.732 ATOM 15 H6 MAN 12 −6.909 36.084 20.865+0.12 +0.27 +0.424 3.732 ATOM 16 O3 MAN 12 −4.692 31.217 19.343 +0.09−0.26 −0.227 3.732 ATOM 17 C3 MAN 12 −3.917 30.511 20.316 −0.17 +0.15+0.113 3.732 ATOM 18 C2 MAN 12 −3.249 31.545 21.215 −0.13 +0.15 +0.1133.732 ATOM 19 O2 MAN 12 −2.617 32.543 20.424 +0.15 −0.55 −0.537 3.732ATOM 20 HO2 MAN 12 −1.794 32.908 20.925 +0.11 +0.39 +0.424 3.732 ATOM 21C1 MAN 12 −2.224 30.878 22.104 −0.04 +0.29 +0.227 3.732 ATOM 22 O4 NAG12 −1.571 31.838 22.851 +0.18 −0.22 −0.227 3.732 ATOM 23 C4 NAG 12−1.834 31.876 24.259 −0.09 +0.10 +0.113 3.732 ATOM 24 C5 NAG 12 −1.75333.342 24.736 −0.03 +0.08 +0.113 3.732 ATOM 25 C6 NAG 12 −2.966 34.18124.368 −0.03 +0.08 +0.113 3.732 ATOM 26 O6 NAG 12 −3.696 34.587 25.519+0.23 −0.36 −0.537 3.732 ATOM 27 H6 NAG 12 −3.057 34.657 26.324 +0.12+0.26 +0.424 3.732 ATOM 28 O5 NAG 12 −1.662 33.395 26.153 +0.23 −0.15−0.227 3.732 ATOM 29 C1 NAG 12 −0.500 32.753 26.638 −0.02 +0.07 +0.1133.732 ATOM 30 C2 NAG 12 −0.698 31.242 26.438 −0.06 +0.16 +0.211 3.732ATOM 31 N2 NAG 12 0.411 30.485 26.974 −0.04 −0.45 −0.650 3.732 ATOM 32HN2 NAG 12 1.375 30.820 26.835 +0.11 +0.28 +0.440 3.732 ATOM 33 C7 NAG12 0.194 29.358 27.646 −0.22 +0.31 +0.396 3.732 ATOM 34 O7 NAG 12 −0.93228.905 27.846 +0.08 −0.39 −0.396 3.732 ATOM 35 C8 NAG 12 1.407 28.62228.185 −0.37 +0.00 +0.000 3.732 ATOM 36 C3 NAG 12 −0.811 30.968 24.944−0.08 +0.10 +0.113 3.732 ATOM 37 O3 NAG 12 −1.179 29.614 24.728 +0.13−0.56 −0.537 3.732 ATOM 38 HO3 NAG 12 −2.162 29.476 25.003 +0.09 +0.54+0.424 3.732 ATOM 39 O5 MAN 12 −1.272 30.168 21.297 +0.11 −0.23 −0.2273.732 ATOM 40 C5 MAN 12 −1.883 29.060 20.627 −0.43 +0.12 +0.113 3.732ATOM 41 C6 MAN 12 −0.771 28.127 20.130 −0.26 +0.08 +0.113 3.732 ATOM 42O6 MAN 12 0.499 28.818 20.004 +0.00 −0.17 −0.227 3.732 ATOM 43 C1 MAN 121.600 27.998 19.668 −0.38 +0.15 +0.227 3.732 ATOM 44 O5 MAN 12 2.50228.567 18.702 +0.02 −0.16 −0.227 3.732 ATOM 45 C5 MAN 12 3.354 29.63319.192 −0.25 +0.09 +0.113 3.732 ATOM 46 C6 MAN 12 4.172 30.178 18.025−0.33 +0.10 +0.113 3.732 ATOM 47 O6 MAN 12 3.890 31.576 17.817 +0.01−0.20 −0.227 3.732 ATOM 48 C1 MAN 12 4.271 32.380 18.903 −0.19 +0.18+0.227 3.732 ATOM 49 O5 MAN 12 5.542 33.005 18.707 +0.15 −0.19 −0.2273.732 ATOM 50 C5 MAN 12 5.614 33.868 17.547 −0.21 +0.10 +0.113 3.732ATOM 51 C6 MAN 12 7.014 34.445 17.501 −0.17 +0.11 +0.113 3.732 ATOM 52O6 MAN 12 7.984 33.430 17.285 +0.14 −0.60 −0.537 3.732 ATOM 53 H6 MAN 127.708 32.577 17.792 +0.10 +0.44 +0.424 3.732 ATOM 54 C4 MAN 12 4.55634.975 17.622 −0.30 +0.08 +0.113 3.732 ATOM 55 O4 MAN 12 4.517 35.64516.373 +0.04 −0.35 −0.537 3.732 ATOM 56 HO4 MAN 12 3.540 35.862 16.130−0.25 +0.01 +0.424 3.732 ATOM 57 C3 MAN 12 3.163 34.419 17.943 −0.40+0.08 +0.113 3.732 ATOM 58 O3 MAN 12 2.278 35.491 18.232 −0.03 −0.24−0.537 3.732 ATOM 59 HO3 MAN 12 1.415 35.383 17.679 −0.09 +0.11 +0.4243.732 ATOM 60 C2 MAN 12 3.203 33.455 19.134 −0.21 +0.09 +0.113 3.732ATOM 61 O2 MAN 12 3.484 34.170 20.328 +0.20 −0.35 −0.537 3.732 ATOM 62HO2 MAN 12 3.146 35.139 20.236 +0.11 +0.25 +0.424 3.732 ATOM 63 C4 MAN12 4.209 29.133 20.361 −0.11 +0.09 +0.113 3.732 ATOM 64 O4 MAN 12 5.04730.177 20.833 +0.22 −0.41 −0.537 3.732 ATOM 65 HO4 MAN 12 5.983 30.08520.413 +0.12 +0.33 +0.424 3.732 ATOM 66 C3 MAN 12 3.236 28.695 21.459−0.13 +0.09 +0.113 3.732 ATOM 67 O3 MAN 12 3.907 28.341 22.699 +0.18−0.20 −0.227 3.732 ATOM 68 C1 BDG 12 3.482 29.002 23.893 −0.09 +0.18+0.227 3.732 ATOM 69 C2 BDG 12 4.475 30.133 24.248 −0.03 +0.08 +0.1133.732 ATOM 70 O22 BDG 12 3.951 30.880 25.348 +0.22 −0.07 −0.113 3.732ATOM 71 C3 BDG 12 5.852 29.557 24.655 −0.05 +0.07 +0.113 3.732 ATOM 72O3 BDG 12 6.684 30.591 25.116 +0.22 −0.31 −0.537 3.732 ATOM 73 HO3 BDG12 7.546 30.190 25.332 +0.12 +0.23 +0.424 3.732 ATOM 74 C4 BDG 12 5.73528.457 25.742 −0.14 +0.07 +0.113 3.732 ATOM 75 O4 BDG 12 6.996 27.86425.941 +0.17 −0.30 −0.537 3.732 ATOM 76 HO4 BDG 12 6.892 27.199 26.646+0.10 +0.20 +0.424 3.732 ATOM 77 C5 BDG 12 4.674 27.389 25.340 −0.25+0.10 +0.113 3.732 ATOM 78 C6 BDG 12 4.365 26.360 26.465 −0.37 +0.08+0.113 3.732 ATOM 79 O6 BDG 12 5.486 25.549 26.742 −0.08 −0.31 −0.5373.732 ATOM 80 H6 BDG 12 5.220 24.939 27.433 −0.18 +0.09 +0.424 3.732ATOM 81 O BDG 12 3.426 28.034 24.979 +0.15 −0.20 −0.227 3.732 ATOM 82 C2MAN 12 2.356 27.549 20.938 −0.27 +0.08 +0.113 3.732 ATOM 83 O2 MAN 123.170 26.427 20.629 +0.08 −0.43 −0.537 3.732 ATOM 84 HO2 MAN 12 2.57725.591 20.519 −0.18 +0.11 +0.424 3.732 ATOM 85 C4 MAN 12 −2.894 29.59319.603 −0.42 +0.12 +0.113 3.732 ATOM 86 O4 MAN 12 −3.576 28.504 18.996−0.12 −0.45 −0.537 3.732 ATOM 87 HO4 MAN 12 −3.201 27.618 19.362 −0.01+0.32 +0.424 3.732 TER ENDMDL MODEL 99 USER Run = 99 USER Cluster Rank =13 USER Number of conformations in this cluster = 1 USER USER RMSD fromreference structure = 4.594 A USER USER Estimated Free Energy of Binding= −0.77 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+0.27 [Temperature = 298.15 K] USER USER Final Docked Energy = −1.88kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy = −5.75kcal/mol USER (2) Final Internal Energy of Ligand = +3.87 kcal/mol USER(3) Torsional Free Energy = +4.98 kcal/mol USER USER USER DPF =new_oli.dpf USER NEWDPF move mohan_oligo.pdbq USER NEWDPF about 0.53800027.870001 21.982000 USER NEWDPF tran0 −1.365723 29.931822 18.699576 USERNEWDPF quat0 −0.883084 0.137804 0.448522 146.061609 USER NEWDPF ndihe 16USER NEWDPF dihe0 115.37 −13.69 76.94 −82.80 4.79 −1.12 −12.15 −11.97−79.35 −59.31 84.08 148.76 24.56 158.71 −14.48 −68.21 USER USER Rank x yz vdW Elec q RMS ATOM 1 C5 MAN 13 4.773 33.218 18.593 −0.19 +0.09 +0.1134.594 ATOM 2 HO4 MAN 13 3.194 33.536 16.454 +0.04 +0.43 +0.424 4.594ATOM 3 O4 MAN 13 3.727 34.364 16.760 −0.02 −0.44 −0.537 4.594 ATOM 4 O5MAN 13 4.709 33.006 20.023 +0.21 −0.16 −0.227 4.594 ATOM 5 HO2 MAN 132.721 35.081 21.906 +0.12 +0.24 +0.424 4.594 ATOM 6 O2 MAN 13 3.02835.077 20.923 +0.21 −0.31 −0.537 4.594 ATOM 7 C2 MAN 13 2.503 33.93820.269 −0.13 +0.08 +0.113 4.594 ATOM 8 C1 MAN 13 3.398 32.738 20.525−0.08 +0.17 +0.227 4.594 ATOM 9 C4 MAN 13 3.834 34.362 18.172 −0.30+0.08 +0.113 4.594 ATOM 10 O3 MAN 13 1.662 35.359 18.527 +0.00 −0.20−0.537 4.594 ATOM 11 HO3 MAN 13 0.691 35.201 18.831 −0.21 +0.05 +0.4244.594 ATOM 12 C3 MAN 13 2.430 34.193 18.771 −0.33 +0.09 +0.113 4.594ATOM 13 C6 MAN 13 6.223 33.511 18.250 −0.16 +0.10 +0.113 4.594 ATOM 14O6 MAN 13 7.110 32.679 18.988 +0.20 −0.44 −0.537 4.594 ATOM 15 H6 MAN 138.065 33.057 18.928 +0.12 +0.35 +0.424 4.594 ATOM 16 O3 MAN 13 2.82231.629 19.912 +0.17 −0.18 −0.227 4.594 ATOM 17 C3 MAN 13 3.386 30.36620.274 −0.12 +0.09 +0.113 4.594 ATOM 18 C2 MAN 13 3.262 29.441 19.068−0.27 +0.09 +0.113 4.594 ATOM 19 O2 MAN 13 1.936 29.483 18.557 +0.01−0.40 −0.537 4.594 ATOM 20 HO2 MAN 13 1.701 28.571 18.138 +0.07 +0.24+0.424 4.594 ATOM 21 C1 MAN 13 3.610 28.024 19.462 −0.24 +0.18 +0.2274.594 ATOM 22 O4 NAG 13 3.413 27.187 18.381 +0.04 −0.19 −0.227 4.594ATOM 23 C4 NAG 13 3.770 25.808 18.536 −0.34 +0.10 +0.113 4.594 ATOM 24C5 NAG 13 5.215 25.613 18.029 −0.25 +0.12 +0.113 4.594 ATOM 25 C6 NAG 136.281 26.118 18.987 −0.12 +0.11 +0.113 4.594 ATOM 26 O6 NAG 13 7.07125.055 19.506 +0.19 −0.52 −0.537 4.594 ATOM 27 H6 NAG 13 7.101 24.28418.823 +0.11 +0.42 +0.424 4.594 ATOM 28 O5 NAG 13 5.489 24.232 17.839+0.10 −0.25 −0.227 4.594 ATOM 29 C1 NAG 13 4.644 23.648 16.868 −0.34+0.14 +0.113 4.594 ATOM 30 C2 NAG 13 3.238 23.561 17.483 −0.42 +0.18+0.211 4.594 ATOM 31 N2 NAG 13 2.308 22.905 16.591 −0.32 −0.50 −0.6504.594 ATOM 32 HN2 NAG 13 1.777 23.461 15.906 +0.07 +0.43 +0.440 4.594ATOM 33 C7 NAG 13 2.135 21.587 16.650 −0.38 +0.17 +0.396 4.594 ATOM 34O7 NAG 13 2.738 20.868 17.445 +0.08 −0.14 −0.396 4.594 ATOM 35 C8 NAG 131.148 20.969 15.677 −0.47 +0.00 +0.000 4.594 ATOM 36 C3 NAG 13 2.74724.977 17.759 −0.45 +0.10 +0.113 4.594 ATOM 37 O3 NAG 13 1.534 24.93218.495 −0.11 −0.33 −0.537 4.594 ATOM 38 HO3 NAG 13 1.728 24.626 19.460+0.02 +0.09 +0.424 4.594 ATOM 39 O5 MAN 13 2.776 27.604 20.552 +0.09−0.17 −0.227 4.594 ATOM 40 C5 MAN 13 3.065 28.346 21.742 −0.16 +0.09+0.113 4.594 ATOM 41 C6 MAN 13 2.458 27.595 22.935 −0.25 +0.10 +0.1134.594 ATOM 42 O6 MAN 13 3.477 27.127 23.854 +0.00 −0.31 −0.227 4.594ATOM 43 C1 MAN 13 3.007 26.745 25.131 −0.33 +0.27 +0.227 4.594 ATOM 44O5 MAN 13 3.932 25.960 25.904 −0.15 −0.25 −0.227 4.594 ATOM 45 C5 MAN 135.060 26.685 26.458 −0.40 +0.07 +0.113 4.594 ATOM 46 C6 MAN 13 5.97925.691 27.163 −0.44 +0.06 +0.113 4.594 ATOM 47 O6 MAN 13 6.886 25.08526.221 −0.03 −0.14 −0.227 4.594 ATOM 48 C1 MAN 13 7.694 26.022 25.556−0.28 +0.15 +0.227 4.594 ATOM 49 O5 MAN 13 8.510 26.781 26.453 +0.12−0.13 −0.227 4.594 ATOM 50 C5 MAN 13 9.420 25.988 27.252 −0.37 +0.08+0.113 4.594 ATOM 51 C6 MAN 13 10.202 26.947 28.126 −0.31 +0.08 +0.1134.594 ATOM 52 O6 MAN 13 10.521 28.141 27.427 +0.17 −0.30 −0.537 4.594ATOM 53 H6 MAN 13 10.740 27.917 26.446 +0.12 +0.25 +0.424 4.594 ATOM 54C4 MAN 13 10.352 25.159 26.360 −0.31 +0.08 +0.113 4.594 ATOM 55 O4 MAN13 11.059 24.243 27.178 −0.09 −0.49 −0.537 4.594 ATOM 56 HO4 MAN 1311.136 23.338 26.692 +0.06 +0.25 +0.424 4.594 ATOM 57 C3 MAN 13 9.58124.388 25.282 −0.07 +0.06 +0.113 4.594 ATOM 58 O3 MAN 13 10.496 23.83224.349 +0.09 −0.32 −0.537 4.594 ATOM 59 HO3 MAN 13 10.282 22.834 24.210+0.08 +0.25 +0.424 4.594 ATOM 60 C2 MAN 13 8.587 25.292 24.546 −0.24+0.07 +0.113 4.594 ATOM 61 O2 MAN 13 9.286 26.234 23.747 +0.20 −0.36−0.537 4.594 ATOM 62 HO2 MAN 13 10.197 25.840 23.469 +0.11 +0.28 +0.4244.594 ATOM 63 C4 MAN 13 4.568 27.817 27.366 −0.38 +0.05 +0.113 4.594ATOM 64 O4 MAN 13 5.675 28.519 27.911 +0.04 −0.11 −0.537 4.594 ATOM 65HO4 MAN 13 5.877 28.164 28.857 −0.23 −0.16 +0.424 4.594 ATOM 66 C3 MAN13 3.728 28.748 26.487 −0.20 +0.07 +0.113 4.594 ATOM 67 O3 MAN 13 3.32129.961 27.179 +0.15 −0.12 −0.227 4.594 ATOM 68 C1 BDG 13 3.533 31.20626.511 −0.08 +0.13 +0.227 4.594 ATOM 69 C2 BDG 13 3.905 32.297 27.542−0.10 +0.06 +0.113 4.594 ATOM 70 O22 BDG 13 4.267 33.490 26.843 +0.22−0.06 −0.113 4.594 ATOM 71 C3 BDG 13 2.710 32.614 28.472 −0.12 +0.05+0.113 4.594 ATOM 72 O3 BDG 13 3.024 33.709 29.296 +0.19 −0.24 −0.5374.594 ATOM 73 HO3 BDG 13 2.258 33.853 29.883 +0.11 +0.19 +0.424 4.594ATOM 74 C4 BDG 13 1.409 32.911 27.682 −0.04 +0.06 +0.113 4.594 ATOM 75O4 BDG 13 0.333 33.024 28.583 +0.22 −0.29 −0.537 4.594 ATOM 76 HO4 BDG13 −0.460 33.235 28.058 +0.12 +0.24 +0.424 4.594 ATOM 77 C5 BDG 13 1.13631.800 26.624 −0.04 +0.07 +0.113 4.594 ATOM 78 C6 BDG 13 −0.046 32.12725.666 −0.02 +0.08 +0.113 4.594 ATOM 79 O6 BDG 13 −1.275 32.160 26.359+0.22 −0.38 −0.537 4.594 ATOM 80 H6 BDG 13 −1.952 32.356 25.709 +0.12+0.32 +0.424 4.594 ATOM 81 O BDG 13 2.315 31.584 25.809 +0.23 −0.14−0.227 4.594 ATOM 82 C2 MAN 13 2.523 27.977 25.927 −0.25 +0.09 +0.1134.594 ATOM 83 O2 MAN 13 1.693 27.550 26.997 +0.00 −0.49 −0.537 4.594ATOM 84 HO2 MAN 13 0.777 27.258 26.627 +0.09 +0.45 +0.424 4.594 ATOM 85C4 MAN 13 2.663 29.811 21.526 −0.09 +0.09 +0.113 4.594 ATOM 86 O4 MAN 133.030 30.578 22.665 +0.22 −0.39 −0.537 4.594 ATOM 87 HO4 MAN 13 3.44429.959 23.376 +0.12 +0.31 +0.424 4.594 TER ENDMDL MODEL 8 USER Run = 8USER Cluster Rank = 14 USER Number of conformations in this cluster = 1USER USER RMSD from reference structure = 3.514 A USER USER EstimatedFree Energy of Binding = −4.37 kcal/mol [= (1) + (3)] USER EstimatedInhibition Constant, Ki = +6.26e−04 [Temperature = 298.15 K] USER USERFinal Docked Energy = −1.75 kcal/mol [= (1) + (2)] USER USER (1) FinalIntermolecular Energy = −9.35 kcal/mol USER (2) Final Internal Energy ofLigand = +7.60 kcal/mol USER (3) Torsional Free Energy = +4.98 kcal/molUSER USER USER DPF = new_oli.dpf USER NEWDPF move mohan_oligo.pdbq USERNEWDPF about 0.538000 27.870001 21.982000 USER NEWDPF tran0 0.57606426.670510 22.402362 USER NEWDPF quat0 −0.768156 0.624230 0.142386−57.621239 USER NEWDPF ndihe 16 USER NEWDPF dihe0 −84.39 0.17 4.20124.41 41.37 91.95 −29.52 9.45 32.29 −126.75 61.41 −105.77 77.80 93.7125.51 −23.43 USER USER Rank x y z vdW Elec q RMS ATOM 1 C5 MAN 14 5.36622.605 19.400 −0.29 +0.12 +0.113 3.514 ATOM 2 HO4 MAN 14 4.592 21.93621.873 +0.06 +0.76 +0.424 3.514 ATOM 3 O4 MAN 14 4.765 21.158 21.220−0.24 −0.86 −0.537 3.514 ATOM 4 O5 MAN 14 4.870 23.220 18.188 +0.12−0.22 −0.227 3.514 ATOM 5 HO2 MAN 14 1.910 22.087 16.862 +0.05 +0.17+0.424 3.514 ATOM 6 O2 MAN 14 2.527 21.766 17.621 +0.04 −0.20 −0.5373.514 ATOM 7 C2 MAN 14 2.556 22.738 18.648 −0.46 +0.05 +0.113 3.514 ATOM8 C1 MAN 14 3.575 23.813 18.311 −0.36 +0.19 +0.227 3.514 ATOM 9 C4 MAN14 4.379 21.543 19.913 −0.41 +0.12 +0.113 3.514 ATOM 10 O3 MAN 14 2.04221.026 20.249 +0.06 −0.41 −0.537 3.514 ATOM 11 HO3 MAN 14 1.096 21.40820.393 −0.09 +0.01 +0.424 3.514 ATOM 12 C3 MAN 14 2.942 22.084 19.966−0.51 +0.08 +0.113 3.514 ATOM 13 C6 MAN 14 6.727 22.012 19.075 −0.31+0.11 +0.113 3.514 ATOM 14 O6 MAN 14 7.596 22.987 18.511 +0.07 −0.53−0.537 3.514 ATOM 15 H6 MAN 14 7.081 23.867 18.371 +0.11 +0.43 +0.4243.514 ATOM 16 O3 MAN 14 3.537 24.776 19.315 +0.05 −0.19 −0.227 3.514ATOM 17 C3 MAN 14 3.270 26.110 18.875 −0.36 +0.09 +0.113 3.514 ATOM 18C2 MAN 14 4.561 26.911 19.014 −0.21 +0.10 +0.113 3.514 ATOM 19 O2 MAN 145.121 26.710 20.305 +0.17 −0.53 −0.537 3.514 ATOM 20 HO2 MAN 14 5.63327.557 20.593 +0.11 +0.38 +0.424 3.514 ATOM 21 C1 MAN 14 4.286 28.38218.803 −0.24 +0.19 +0.227 3.514 ATOM 22 O4 NAG 14 5.447 29.100 19.015+0.17 −0.19 −0.227 3.514 ATOM 23 C4 NAG 14 6.088 29.678 17.871 −0.21+0.11 +0.113 3.514 ATOM 24 C5 NAG 14 7.113 28.666 17.317 −0.20 +0.12+0.113 3.514 ATOM 25 C6 NAG 14 6.493 27.519 16.535 −0.34 +0.13 +0.1133.514 ATOM 26 O6 NAG 14 6.850 27.563 15.159 −0.04 −0.73 −0.537 3.514ATOM 27 H6 NAG 14 7.769 28.017 15.058 +0.08 +0.63 +0.424 3.514 ATOM 28O5 NAG 14 8.004 29.309 16.416 +0.11 −0.28 −0.227 3.514 ATOM 29 C1 NAG 148.752 30.331 17.043 −0.16 +0.13 +0.113 3.514 ATOM 30 C2 NAG 14 7.78431.489 17.336 −0.12 +0.25 +0.211 3.514 ATOM 31 N2 NAG 14 8.470 32.62217.914 −0.07 −0.64 −0.650 3.514 ATOM 32 HN2 NAG 14 8.483 33.523 17.416+0.11 +0.46 +0.440 3.514 ATOM 33 C7 NAG 14 9.086 32.507 19.089 −0.04+0.31 +0.396 3.514 ATOM 34 O7 NAG 14 9.107 31.459 19.733 +0.23 −0.30−0.396 3.514 ATOM 35 C8 NAG 14 9.778 33.741 19.637 −0.02 +0.00 +0.0003.514 ATOM 36 C3 NAG 14 6.728 30.993 18.317 −0.15 +0.10 +0.113 3.514ATOM 37 O3 NAG 14 5.712 31.973 18.469 +0.14 −0.47 −0.537 3.514 ATOM 38HO3 NAG 14 5.143 32.015 17.611 +0.08 +0.39 +0.424 3.514 ATOM 39 O5 MAN14 3.276 28.823 19.722 +0.13 −0.18 −0.227 3.514 ATOM 40 C5 MAN 14 2.01128.218 19.432 −0.35 +0.08 +0.113 3.514 ATOM 41 C6 MAN 14 0.919 29.01720.158 −0.34 +0.08 +0.113 3.514 ATOM 42 O6 MAN 14 1.022 30.439 19.889+0.08 −0.20 −0.227 3.514 ATOM 43 C1 MAN 14 0.723 31.282 20.984 −0.13+0.19 +0.227 3.514 ATOM 44 O5 MAN 14 −0.658 31.671 21.086 +0.17 −0.21−0.227 3.514 ATOM 45 C5 MAN 14 −1.568 30.637 21.541 −0.21 +0.12 +0.1133.514 ATOM 46 C6 MAN 14 −2.990 31.190 21.502 +0.09 +0.16 +0.113 3.514ATOM 47 O6 MAN 14 −3.361 31.538 20.153 +0.11 −0.27 −0.227 3.514 ATOM 48C1 MAN 14 −4.724 31.853 20.023 −0.22 +0.27 +0.227 3.514 ATOM 49 O5 MAN14 −4.981 32.746 18.936 +0.15 −0.23 −0.227 3.514 ATOM 50 C5 MAN 14−4.577 32.245 17.639 −0.29 +0.14 +0.113 3.514 ATOM 51 C6 MAN 14 −4.92933.306 16.617 −0.34 +0.13 +0.113 3.514 ATOM 52 O6 MAN 14 −5.992 32.88115.776 −0.06 −0.58 −0.537 3.514 ATOM 53 H6 MAN 14 −5.892 31.874 15.579+0.06 +0.49 +0.424 3.514 ATOM 54 C4 MAN 14 −5.273 30.915 17.326 −0.56+0.13 +0.113 3.514 ATOM 55 O4 MAN 14 −4.679 30.360 16.165 −0.16 −0.63−0.537 3.514 ATOM 56 HO4 MAN 14 −4.587 29.341 16.279 −0.06 +0.43 +0.4243.514 ATOM 57 C3 MAN 14 −5.154 29.916 18.484 −0.53 +0.12 +0.113 3.514ATOM 58 O3 MAN 14 −6.004 28.805 18.242 −0.16 −0.54 −0.537 3.514 ATOM 59HO3 MAN 14 −5.472 27.931 18.371 −0.26 +0.19 +0.424 3.514 ATOM 60 C2 MAN14 −5.524 30.561 19.823 −0.33 +0.15 +0.113 3.514 ATOM 61 O2 MAN 14−6.916 30.842 19.858 +0.07 −0.67 −0.537 3.514 ATOM 62 HO2 MAN 14 −7.41630.176 19.252 +0.09 +0.51 +0.424 3.514 ATOM 63 C4 MAN 14 −1.144 30.13022.923 −0.17 +0.12 +0.113 3.514 ATOM 64 O4 MAN 14 −2.042 29.123 23.368−0.22 −0.94 −0.537 3.514 ATOM 65 HO4 MAN 14 −2.745 29.541 23.995 +0.16+0.98 +0.424 3.514 ATOM 66 C3 MAN 14 0.264 29.552 22.763 −0.14 +0.09+0.113 3.514 ATOM 67 O3 MAN 14 0.740 28.885 23.965 +0.18 −0.18 −0.2273.514 ATOM 68 C1 BDG 14 0.943 27.472 23.901 −0.32 +0.19 +0.227 3.514ATOM 69 C2 BDG 14 −0.155 26.748 24.715 −0.49 +0.10 +0.113 3.514 ATOM 70O22 BDG 14 −0.029 25.339 24.509 −0.10 −0.09 −0.113 3.514 ATOM 71 C3 BDG14 −0.010 27.040 26.227 −0.47 +0.12 +0.113 3.514 ATOM 72 O3 BDG 14−0.921 26.254 26.954 −0.13 −0.68 −0.537 3.514 ATOM 73 HO3 BDG 14 −0.81726.491 27.894 +0.01 +0.80 +0.424 3.514 ATOM 74 C4 BDG 14 1.429 26.78326.744 −0.50 +0.12 +0.113 3.514 ATOM 75 O4 BDG 14 1.531 27.227 28.077−0.34 −0.61 −0.537 3.514 ATOM 76 HO4 BDG 14 2.436 27.028 28.377 +0.02+0.30 +0.424 3.514 ATOM 77 C5 BDG 14 2.479 27.495 25.839 −0.32 +0.10+0.113 3.514 ATOM 78 C6 BDG 14 3.952 27.128 26.182 −0.36 +0.09 +0.1133.514 ATOM 79 O6 BDG 14 4.316 27.606 27.460 +0.01 −0.24 −0.537 3.514ATOM 80 H6 BDG 14 5.230 27.352 27.597 +0.07 +0.13 +0.424 3.514 ATOM 81 OBDG 14 2.255 27.153 24.448 +0.05 −0.24 −0.227 3.514 ATOM 82 C2 MAN 141.225 30.660 22.306 −0.07 +0.09 +0.113 3.514 ATOM 83 O2 MAN 14 1.29731.669 23.303 +0.23 −0.38 −0.537 3.514 ATOM 84 HO2 MAN 14 2.109 32.27623.121 +0.12 +0.29 +0.424 3.514 ATOM 85 C4 MAN 14 2.107 26.710 19.702−0.38 +0.06 +0.113 3.514 ATOM 86 O4 MAN 14 0.887 26.083 19.330 −0.05−0.25 −0.537 3.514 ATOM 87 HO4 MAN 14 0.219 26.796 19.005 +0.18 +0.26+0.424 3.514 TER ENDMDL MODEL 88 USER Run = 88 USER Cluster Rank = 15USER Number of conformations in this cluster = 1 USER USER RMSD fromreference structure = 4.209 A USER USER Estimated Free Energy of Binding= −2.37 kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki =+0.02 [Temperature = 298.15 K] USER USER Final Docked Energy = −1.75kcal/mol [= (1) + (2)] USER USER (1) Final Intermolecular Energy = −7.35kcal/mol USER (2) Final Internal Energy of Ligand = +5.60 kcal/mol USER(3) Torsional Free Energy = +4.98 kcal/mol USER USER USER DPF =new_oli.dpf USER NEWDPF move mohan_oligo.pdbq USER NEWDPF about 0.53800027.870001 21.982000 USER NEWDPF tran0 2.732461 31.342615 23.008132 USERNEWDPF quat0 −0.815776 0.577094 0.038369 73.064788 USER NEWDPF ndihe 16USER NEWDPF dihe0 −23.72 112.74 −155.26 −4.74 39.56 116.70 4.83 135.7527.70 −73.11 16.25 113.48 −34.80 −39.86 36.54 33.16 USER USER Rank x y zvdW Elec q RMS ATOM 1 C5 MAN 15 6.666 25.774 24.424 −0.28 +0.11 +0.1134.209 ATOM 2 HO4 MAN 15 7.945 27.984 23.619 +0.12 +0.30 +0.424 4.209ATOM 3 O4 MAN 15 8.407 27.427 24.354 +0.21 −0.36 −0.537 4.209 ATOM 4 O5MAN 15 5.490 25.351 25.152 −0.21 −0.30 −0.227 4.209 ATOM 5 HO2 MAN 154.892 26.718 28.246 −0.13 +0.05 +0.424 4.209 ATOM 6 O2 MAN 15 5.68126.752 27.586 −0.06 −0.17 −0.537 4.209 ATOM 7 C2 MAN 15 5.273 27.40026.397 −0.30 +0.07 +0.113 4.209 ATOM 8 C1 MAN 15 4.583 26.406 25.479−0.31 +0.26 +0.227 4.209 ATOM 9 C4 MAN 15 7.426 26.860 25.204 −0.18+0.08 +0.113 4.209 ATOM 10 O3 MAN 15 7.182 28.845 26.560 +0.16 −0.23−0.537 4.209 ATOM 11 HO3 MAN 15 6.585 29.652 26.791 +0.11 +0.18 +0.4244.209 ATOM 12 C3 MAN 15 6.486 27.976 25.682 −0.15 +0.07 +0.113 4.209ATOM 13 C6 MAN 15 7.516 24.536 24.189 −0.34 +0.08 +0.113 4.209 ATOM 14O6 MAN 15 8.536 24.780 23.229 +0.14 −0.40 −0.537 4.209 ATOM 15 H6 MAN 159.105 25.583 23.530 +0.11 +0.29 +0.424 4.209 ATOM 16 O3 MAN 15 4.15027.090 24.346 −0.10 −0.30 −0.227 4.209 ATOM 17 C3 MAN 15 3.118 28.05424.569 −0.19 +0.10 +0.113 4.209 ATOM 18 C2 MAN 15 1.787 27.396 24.222−0.31 +0.11 +0.113 4.209 ATOM 19 O2 MAN 15 1.874 26.761 22.953 +0.06−0.45 −0.537 4.209 ATOM 20 HO2 MAN 15 0.950 26.776 22.498 −0.16 +0.16+0.424 4.209 ATOM 21 C1 MAN 15 0.686 28.431 24.197 −0.20 +0.19 +0.2274.209 ATOM 22 O4 NAG 15 −0.495 27.834 23.800 +0.06 −0.20 −0.227 4.209ATOM 23 C4 NAG 15 −1.717 28.530 24.077 −0.31 +0.15 +0.113 4.209 ATOM 24C5 NAG 15 −1.617 29.953 23.487 −0.13 +0.15 +0.113 4.209 ATOM 25 C6 NAG15 −1.790 30.011 21.978 −0.15 +0.14 +0.113 4.209 ATOM 26 O6 NAG 15−2.976 30.703 21.607 +0.39 −0.83 −0.537 4.209 ATOM 27 H6 NAG 15 −3.20831.398 22.331 +0.10 +0.64 +0.424 4.209 ATOM 28 O5 NAG 15 −2.639 30.78224.024 +0.22 −0.31 −0.227 4.209 ATOM 29 C1 NAG 15 −2.529 30.923 25.426−0.15 +0.11 +0.113 4.209 ATOM 30 C2 NAG 15 −2.922 29.575 26.051 −0.27+0.24 +0.211 4.209 ATOM 31 N2 NAG 15 −2.914 29.636 27.495 −0.16 −0.65−0.650 4.209 ATOM 32 HN2 NAG 15 −2.500 30.450 27.972 −0.11 +0.37 +0.4404.209 ATOM 33 C7 NAG 15 −3.440 28.647 28.213 −0.40 +0.48 +0.396 4.209ATOM 34 O7 NAG 15 −3.949 27.649 27.705 +0.07 −0.56 −0.396 4.209 ATOM 35C8 NAG 15 −3.402 28.785 29.724 −0.44 +0.00 +0.000 4.209 ATOM 36 C3 NAG15 −1.917 28.525 25.593 −0.35 +0.14 +0.113 4.209 ATOM 37 O3 NAG 15−2.349 27.234 25.997 −0.19 −0.68 −0.537 4.209 ATOM 38 HO3 NAG 15 −3.16326.951 25.433 +0.05 +0.73 +0.424 4.209 ATOM 39 O5 MAN 15 1.026 29.47923.278 +0.19 −0.18 −0.227 4.209 ATOM 40 C5 MAN 15 2.156 30.227 23.738−0.04 +0.08 +0.113 4.209 ATOM 41 C6 MAN 15 2.212 31.545 22.953 −0.02+0.08 +0.113 4.209 ATOM 42 O6 MAN 15 2.855 31.379 21.663 +0.22 −0.16−0.227 4.209 ATOM 43 C1 MAN 15 1.981 31.366 20.552 −0.13 +0.18 +0.2274.209 ATOM 44 O5 MAN 15 2.341 32.270 19.492 +0.13 −0.20 −0.227 4.209ATOM 45 C5 MAN 15 3.482 31.873 18.690 −0.27 +0.10 +0.113 4.209 ATOM 46C6 MAN 15 3.778 32.980 17.682 −0.34 +0.10 +0.113 4.209 ATOM 47 O6 MAN 153.128 34.206 18.073 +0.02 −0.18 −0.227 4.209 ATOM 48 C1 MAN 15 3.60535.327 17.374 −0.35 +0.13 +0.227 4.209 ATOM 49 O5 MAN 15 2.923 36.53217.732 +0.05 −0.08 −0.227 4.209 ATOM 50 C5 MAN 15 3.022 36.883 19.133−0.21 +0.05 +0.113 4.209 ATOM 51 C6 MAN 15 2.256 38.176 19.328 −0.16+0.04 +0.113 4.209 ATOM 52 O6 MAN 15 0.892 37.927 19.635 +0.13 −0.07−0.537 4.209 ATOM 53 H6 MAN 15 0.560 37.115 19.096 −0.18 −0.17 +0.4244.209 ATOM 54 C4 MAN 15 4.487 37.032 19.558 −0.08 +0.06 +0.113 4.209ATOM 55 O4 MAN 15 4.536 37.150 20.970 +0.22 −0.28 −0.537 4.209 ATOM 56HO4 MAN 15 5.342 36.620 21.331 +0.12 +0.23 +0.424 4.209 ATOM 57 C3 MAN15 5.338 35.835 19.119 −0.08 +0.07 +0.113 4.209 ATOM 58 O3 MAN 15 6.71336.127 19.325 +0.22 −0.35 −0.537 4.209 ATOM 59 HO3 MAN 15 7.157 35.35019.836 +0.12 +0.28 +0.424 4.209 ATOM 60 C2 MAN 15 5.105 35.490 17.644−0.24 +0.08 +0.113 4.209 ATOM 61 O2 MAN 15 5.640 36.513 16.816 +0.13−0.39 −0.537 4.209 ATOM 62 HO2 MAN 15 6.423 36.973 17.301 +0.11 +0.30+0.424 4.209 ATOM 63 C4 MAN 15 3.226 30.507 18.044 −0.40 +0.10 +0.1134.209 ATOM 64 O4 MAN 15 4.342 30.126 17.254 +0.01 −0.46 −0.537 4.209ATOM 65 HO4 MAN 15 4.165 30.364 16.268 +0.13 +0.32 +0.424 4.209 ATOM 66C3 MAN 15 3.022 29.513 19.190 −0.27 +0.09 +0.113 4.209 ATOM 67 O3 MAN 152.924 28.136 18.732 +0.03 −0.17 −0.227 4.209 ATOM 68 C1 BDG 15 3.41827.114 19.600 −0.29 +0.18 +0.227 4.209 ATOM 69 C2 BDG 15 4.705 26.49919.005 −0.21 +0.10 +0.113 4.209 ATOM 70 O22 BDG 15 5.269 25.595 19.958+0.14 −0.12 −0.113 4.209 ATOM 71 C3 BDG 15 4.400 25.718 17.705 −0.35+0.12 +0.113 4.209 ATOM 72 O3 BDG 15 5.555 25.045 17.270 +0.01 −0.67−0.537 4.209 ATOM 73 HO3 BDG 15 5.325 24.593 16.436 +0.02 +0.80 +0.4244.209 ATOM 74 C4 BDG 15 3.241 24.702 17.884 −0.43 +0.10 +0.113 4.209ATOM 75 O4 BDG 15 2.906 24.153 16.632 +0.02 −0.56 −0.537 4.209 ATOM 76HO4 BDG 15 2.196 23.503 16.784 +0.07 +0.35 +0.424 4.209 ATOM 77 C5 BDG15 2.004 25.382 18.543 −0.33 +0.08 +0.113 4.209 ATOM 78 C6 BDG 15 0.87324.385 18.928 −0.56 +0.04 +0.113 4.209 ATOM 79 O6 BDG 15 0.292 23.80017.782 −0.13 −0.20 −0.537 4.209 ATOM 80 H6 BDG 15 −0.396 23.209 18.094−0.24 −0.21 +0.424 4.209 ATOM 81 O BDG 15 2.400 26.083 19.749 +0.03−0.12 −0.227 4.209 ATOM 82 C2 MAN 15 1.796 29.929 20.018 −0.24 +0.09+0.113 4.209 ATOM 83 O2 MAN 15 0.633 29.875 19.205 +0.03 −0.45 −0.5374.209 ATOM 84 HO2 MAN 15 −0.206 29.908 19.802 +0.08 +0.38 +0.424 4.209ATOM 85 C4 MAN 15 3.394 29.320 23.722 −0.07 +0.09 +0.113 4.209 ATOM 86O4 MAN 15 4.504 30.022 24.265 +0.22 −0.36 −0.537 4.209 ATOM 87 HO4 MAN15 4.220 30.983 24.504 +0.12 +0.27 +0.424 4.209 TER ENDMDL MODEL 58 USERRun = 58 USER Cluster Rank = 16 USER Number of conformations in thiscluster = 1 USER USER RMSD from reference structure = 3.787 A USER USEREstimated Free Energy of Binding = −3.38 kcal/mol [= (1) + (3)] USEREstimated Inhibition Constant, Ki = +0.00 [Temperature = 298.15 K] USERUSER Final Docked Energy = −1.68 kcal/mol [= (1) + (2)] USER USER (1)Final Intermolecular Energy = −8.36 kcal/mol USER (2) Final InternalEnergy of Ligand = +6.69 kcal/mol USER (3) Torsional Free Energy = +4.98kcal/mol USER USER USER DPF = new_oli.dpf USER NEWDPF movemohan_oligo.pdbq USER NEWDPF about 0.538000 27.870001 21.982000 USERNEWDPF tran0 2.722859 27.133442 23.362630 USER NEWDPF quat0 −0.8192650.093724 0.565704 −55.508895 USER NEWDPF ndihe 16 USER NEWDPF dihe0 0.6493.30 −179.73 −31.22 −24.02 106.56 144.05 −73.89 113.03 −101.20 −176.61−178.15 −2.23 −152.26 34.42 −70.96 USER USER Rank x y z vdW Elec q RMSATOM 1 C5 MAN 16 4.185 23.354 17.699 −0.33 +0.11 +0.113 3.787 ATOM 2 HO4MAN 16 4.807 22.273 20.068 +0.10 +0.49 +0.424 3.787 ATOM 3 O4 MAN 164.441 21.630 19.351 +0.08 −0.52 −0.537 3.787 ATOM 4 O5 MAN 16 3.22324.240 17.080 −0.03 −0.23 −0.227 3.787 ATOM 5 HO2 MAN 16 −0.122 23.65317.594 −0.23 +0.14 +0.424 3.787 ATOM 6 O2 MAN 16 0.740 23.136 17.812+0.18 −0.02 −0.537 3.787 ATOM 7 C2 MAN 16 1.514 23.877 18.735 −0.60+0.04 +0.113 3.787 ATOM 8 C1 MAN 16 2.352 24.905 17.996 −0.42 +0.18+0.227 3.787 ATOM 9 C4 MAN 16 3.473 22.301 18.564 −0.35 +0.08 +0.1133.787 ATOM 10 O3 MAN 16 1.669 21.929 20.129 −0.10 −0.05 −0.537 3.787ATOM 11 HO3 MAN 16 1.054 22.354 20.837 +0.19 −0.34 +0.424 3.787 ATOM 12O3 MAN 16 2.438 22.941 19.501 −0.45 +0.05 +0.113 3.787 ATOM 13 C6 MAN 164.997 22.725 16.581 −0.23 +0.12 +0.113 3.787 ATOM 14 O6 MAN 16 6.33722.475 16.989 +0.05 −0.55 −0.537 3.787 ATOM 15 H6 MAN 16 6.372 21.60817.542 +0.09 +0.41 +0.424 3.787 ATOM 16 O3 MAN 16 3.057 25.648 18.939+0.02 −0.17 −0.227 3.787 ATOM 17 C3 MAN 16 3.738 26.797 18.429 −0.33+0.10 +0.113 3.787 ATOM 18 C2 MAN 16 5.206 26.423 18.248 −0.22 +0.11+0.113 3.787 ATOM 19 O2 MAN 16 5.697 25.797 19.426 +0.18 −0.54 −0.5373.787 ATOM 20 HO2 MAN 16 6.701 26.001 19.530 +0.11 +0.40 +0.424 3.787ATOM 21 C1 MAN 16 6.025 27.658 17.951 −0.20 +0.22 +0.227 3.787 ATOM 22O4 NAG 16 7.360 27.314 17.872 +0.18 −0.22 −0.227 3.787 ATOM 23 C4 NAG 168.118 27.841 16.776 −0.21 +0.13 +0.113 3.787 ATOM 24 C5 NAG 16 9.31726.906 16.512 −0.23 +0.13 +0.113 3.787 ATOM 25 C6 NAG 16 8.953 25.61815.792 −0.43 +0.15 +0.113 3.787 ATOM 26 O6 NAG 16 9.524 25.560 14.491−0.25 −1.00 −0.537 3.787 ATOM 27 H6 NAG 16 10.397 26.108 14.475 +0.08+0.72 +0.424 3.787 ATOM 28 O5 NAG 16 10.274 27.554 15.685 +0.10 −0.30−0.227 3.787 ATOM 29 C1 NAG 16 10.801 28.718 16.287 −0.15 +0.12 +0.1133.787 ATOM 30 C2 NAG 16 9.686 29.776 16.286 −0.18 +0.25 +0.211 3.787ATOM 31 N2 NAG 16 10.150 31.037 16.819 −0.06 −0.70 −0.650 3.787 ATOM 32HN2 NAG 16 10.804 31.049 17.613 +0.12 +0.39 +0.440 3.787 ATOM 33 C7 NAG16 9.736 32.185 16.286 −0.18 +0.53 +0.396 3.787 ATOM 34 O7 NAG 16 8.95632.238 15.336 −0.16 −0.89 −0.396 3.787 ATOM 35 C8 NAG 16 10.271 33.46916.893 −0.10 +0.00 +0.000 3.787 ATOM 36 C3 NAG 16 8.540 29.263 17.150−0.16 +0.12 +0.113 3.787 ATOM 37 O3 NAG 16 7.419 30.125 17.025 +0.13−0.62 −0.537 3.787 ATOM 38 HO3 NAG 16 6.997 30.008 16.092 +0.12 +0.61+0.424 3.787 ATOM 39 O5 MAN 16 5.839 28.626 18.994 +0.18 −0.20 −0.2273.787 ATOM 40 C5 MAN 16 4.499 29.128 19.005 −0.20 +0.09 +0.113 3.787ATOM 41 C6 MAN 16 4.474 30.415 19.839 −0.11 +0.09 +0.113 3.787 ATOM 42O6 MAN 16 3.258 31.177 19.623 +0.16 −0.18 −0.227 3.787 ATOM 43 C1 MAN 162.670 31.716 20.789 −0.09 +0.17 +0.227 3.787 ATOM 44 O5 MAN 16 1.29832.123 20.639 +0.18 −0.19 −0.227 3.787 ATOM 45 C5 MAN 16 0.329 31.04620.562 −0.20 +0.10 +0.113 3.787 ATOM 46 C6 MAN 16 −1.050 31.650 20.314−0.24 +0.12 +0.113 3.787 ATOM 47 O6 MAN 16 −2.061 30.623 20.323 +0.08−0.25 −0.227 3.787 ATOM 48 C1 MAN 16 −2.589 30.360 19.048 −0.24 +0.27+0.227 3.787 ATOM 49 O5 MAN 16 −3.376 29.166 19.012 −0.09 −0.23 −0.2273.787 ATOM 50 C5 MAN 16 −4.515 29.173 19.905 −0.52 +0.13 +0.113 3.787ATOM 51 C6 MAN 16 −5.230 27.849 19.730 −0.71 +0.10 +0.113 3.787 ATOM 52O6 MAN 16 −4.421 26.763 20.159 −0.18 −0.37 −0.537 3.787 ATOM 53 H6 MAN16 −3.438 26.947 19.907 −0.15 +0.25 +0.424 3.787 ATOM 54 C4 MAN 16−5.443 30.354 19.599 −0.38 +0.14 +0.113 3.787 ATOM 55 O4 MAN 16 −6.41030.445 20.632 −0.08 −0.87 −0.537 3.787 ATOM 56 HO4 MAN 16 −6.577 31.43620.859 +0.09 +0.64 +0.424 3.787 ATOM 57 C3 MAN 16 −4.677 31.678 19.502−0.26 +0.13 +0.113 3.787 ATOM 58 O3 MAN 16 −5.535 32.688 18.990 +0.16−0.54 −0.537 3.787 ATOM 59 HO3 MAN 16 −5.484 33.521 19.595 +0.11 +0.38+0.424 3.787 ATOM 60 C2 MAN 16 −3.445 31.550 18.600 −0.37 +0.14 +0.1133.787 ATOM 61 O2 MAN 16 −3.847 31.378 17.250 −0.03 −0.73 −0.537 3.787ATOM 62 HO2 MAN 16 −4.764 31.825 17.105 +0.08 +0.52 +0.424 3.787 ATOM 63C4 MAN 16 0.402 30.178 21.822 −0.13 +0.09 +0.113 3.787 ATOM 64 O4 MAN 16−0.553 29.129 21.746 +0.11 −0.48 −0.537 3.787 ATOM 65 HO4 MAN 16 −1.40229.398 22.263 +0.10 +0.50 +0.424 3.787 ATOM 66 C3 MAN 16 1.820 29.60221.876 −0.11 +0.09 +0.113 3.787 ATOM 67 O3 MAN 16 1.992 28.625 22.939+0.16 −0.18 −0.227 3.787 ATOM 68 C1 BDG 16 2.041 29.111 24.282 −0.10+0.18 +0.227 3.787 ATOM 69 C2 BDG 16 2.389 27.953 25.246 −0.23 +0.10+0.113 3.787 ATOM 70 O22 BDG 16 2.589 28.487 26.557 +0.14 −0.08 −0.1133.787 ATOM 71 C3 BDG 16 1.243 26.916 25.305 −0.43 +0.11 +0.113 3.787ATOM 72 O3 BDG 16 1.517 25.959 26.297 −0.13 −0.62 −0.537 3.787 ATOM 73HO3 BDG 16 0.788 25.311 26.279 +0.03 +0.53 +0.424 3.787 ATOM 74 C4 BDG16 −0.135 27.572 25.581 −0.35 +0.11 +0.113 3.787 ATOM 75 O4 BDG 16−1.146 26.601 25.455 −0.08 −0.52 −0.537 3.787 ATOM 76 HO4 BDG 16 −1.99227.039 25.659 +0.07 +0.49 +0.424 3.787 ATOM 77 C5 BDG 16 −0.385 28.76624.611 −0.20 +0.10 +0.113 3.787 ATOM 78 C6 BDG 16 −1.660 29.591 24.950−0.21 +0.13 +0.113 3.787 ATOM 79 O6 BDG 16 −2.832 28.828 24.761 −0.01−0.99 −0.537 3.787 ATOM 80 H6 BDG 16 −3.570 29.399 24.979 +0.09 +0.71+0.424 3.787 ATOM 81 O BDG 16 0.745 29.674 24.633 +0.20 −0.18 −0.2273.787 ATOM 82 C2 MAN 16 2.836 30.749 21.983 −0.05 +0.08 +0.113 3.787ATOM 83 O2 MAN 16 2.626 31.459 23.195 +0.23 −0.37 −0.537 3.787 ATOM 84HO2 MAN 16 3.442 32.057 23.390 +0.12 +0.27 +0.424 3.787 ATOM 85 C4 MAN16 3.544 27.991 19.396 −0.26 +0.09 +0.113 3.787 ATOM 86 O4 MAN 16 2.20228.450 19.320 +0.02 −0.38 −0.537 3.787 ATOM 87 HO4 MAN 16 2.194 29.44619.057 +0.08 +0.32 +0.424 3.787 TER ENDMDL MODEL 34 USER Run = 34 USERCluster Rank = 17 USER Number of conformations in this cluster = 1 USERUSER RMSD from reference structure = 3.802 A USER USER Estimated FreeEnergy of Binding = +2.25 kcal/mol [= (1) + (3)] USER EstimatedInhibition Constant, Ki = +44.25 [Temperature = 298.15 K] USER USERFinal Docked Energy = −1.66 kcal/mol [= (1) + (2)] USER USER (1) FinalIntermolecular Energy = −2.74 kcal/mol USER (2) Final Internal Energy ofLigand = +1.07 kcal/mol USER (3) Torsional Free Energy = +4.98 kcal/molUSER USER USER DPF = new_oli.dpf USER NEWDPF move mohan_oligo.pdbq USERNEWDPF about 0.538000 27.870001 21.982000 USER NEWDPF tran0 1.59440226.475761 23.221122 USER NEWDPF quat0 −0.988132 0.030134 0.150624−44.250026 USER NEWDPF ndihe 16 USER NEWDPF dihe0 120.90 61.79 −179.98−10.77 2.30 36.26 25.09 −17.08 31.77 −16.96 −16.15 82.83 67.17 100.8923.62 −37.06 USER USER Rank x y z vdW Elec q RMS ATOM 1 C5 MAN 17 5.00423.447 17.958 −0.28 +0.12 +0.113 3.802 ATOM 2 HO4 MAN 17 5.767 22.78020.436 +0.10 +0.52 +0.424 3.802 ATOM 3 O4 MAN 17 5.762 22.023 19.737+0.06 −0.57 −0.537 3.802 ATOM 4 O5 MAN 17 3.836 23.850 17.206 +0.00−0.24 −0.227 3.802 ATOM 5 HO2 MAN 17 0.971 21.976 17.490 −0.31 −0.21+0.424 3.802 ATOM 6 O2 MAN 17 1.942 21.858 17.811 +0.10 −0.03 −0.5373.802 ATOM 7 C2 MAN 17 2.258 22.875 18.741 −0.50 +00.4 +0.113 3.802 ATOM8 C1 MAN 17 2.684 24.132 18.004 −0.48 +0.17 +0.227 3.802 ATOM 9 C4 MAN17 4.690 22.222 18.832 −0.28 +0.11 +0.113 3.802 ATOM 10 O3 MAN 17 3.03921.198 20.270 −0.21 −0.52 −0.537 3.802 ATOM 11 HO3 MAN 17 2.237 21.35820.896 −0.06 +0.42 +0.424 3.802 ATOM 12 C3 MAN 17 3.397 22.416 19.638−0.44 +0.09 +0.113 3.602 ATOM 13 C6 MAN 17 6.108 23.168 16.953 −0.34+0.13 +0.113 3.802 ATOM 14 O6 MAN 17 7.193 24.075 17.107 +0.07 −0.63−0.537 3.602 ATOM 15 H6 MAN 17 7.746 24.098 16.240 +0.09 +0.54 +0.4243.802 ATOM 16 O3 MAN 17 2.935 25.124 18.948 +0.01 −0.16 −0.227 3.802ATOM 17 C3 MAN 17 2.424 26.420 18.627 −0.15 +0.08 +0.113 3.802 ATOM 18C2 MAN 17 3.614 27.327 18.330 −0.33 +0.09 +0.113 3.802 ATOM 19 O2 MAN 174.587 27.206 19.360 +0.15 −0.47 −0.537 3.802 ATOM 20 HO2 MAN 17 5.09028.098 19.463 +0.11 +0.36 +0.424 3.802 ATOM 21 C1 MAN 17 3.160 28.76518.228 −0.29 +0.18 +0.227 3.802 ATOM 22 O4 NAG 17 4.259 29.580 18.043+0.04 −0.19 −0.227 3.802 ATOM 23 C4 NAG 17 4.266 30.847 18.714 −0.23+0.09 +0.113 3.802 ATOM 24 C5 NAG 17 3.821 31.936 17.715 −0.34 +0.10+0.113 3.802 ATOM 25 C6 NAG 17 2.325 31.956 17.446 −0.52 +0.13 +0.1133.802 ATOM 26 O6 NAG 17 1.717 33.147 17.930 −0.02 −0.79 −0.537 3.802ATOM 27 H6 NAG 17 2.405 33.913 17.920 +0.08 +0.40 +0.424 3.802 ATOM 28O5 NAG 17 4.140 33.226 18.218 +0.09 −0.19 −0.227 3.802 ATOM 29 C1 NAG 175.530 33.399 18.402 −0.18 +0.09 +0.113 3.802 ATOM 30 C2 NAG 17 5.94032.533 19.605 −0.08 +0.16 +0.211 3.802 ATOM 31 N2 NAG 17 7.341 32.69819.924 −0.02 −0.48 −0.650 3.802 ATOM 32 HN2 NAG 17 7.980 33.110 19.231+0.12 +0.34 +0.440 3.802 ATOM 33 C7 NAG 17 7.808 32.320 21.112 −0.01+0.27 +0.396 3.802 ATOM 34 O7 NAG 17 7.097 31.821 21.983 +0.23 −0.26−0.396 3.802 ATOM 35 C8 NAG 17 9.287 32.530 21.378 +0.00 +0.00 +0.0003.802 ATOM 36 C3 NAG 17 5.679 31.073 19.254 −0.12 +0.09 +0.113 3.802ATOM 37 O3 NAG 17 5.870 30.260 20.402 +0.22 −0.41 −0.537 3.802 ATOM 38HO3 NAG 17 5.100 30.417 21.068 +0.12 +0.32 +0.424 3.802 ATOM 39 O5 MAN17 2.478 29.145 19.433 +0.06 −0.17 −0.227 3.802 ATOM 40 C5 MAN 17 1.24628.431 19.580 −0.33 +0.08 +0.113 3.802 ATOM 41 C6 MAN 17 0.394 29.15620.630 −0.30 +0.09 +0.113 3.802 ATOM 42 O6 MAN 17 0.139 30.536 20.261+0.09 −0.21 −0.227 3.802 ATOM 43 C1 MAN 17 −0.093 31.415 21.343 −0.12+0.20 +0.227 3.802 ATOM 44 O5 MAN 17 1.053 32.183 21.752 +0.21 −0.17−0.227 3.802 ATOM 45 C5 MAN 17 1.433 33.264 20.862 −0.11 +0.09 +0.1133.802 ATOM 46 C6 MAN 17 2.710 33.907 21.396 −0.05 +0.07 +0.113 3.802ATOM 47 O6 MAN 17 2.941 33.514 22.763 +0.23 −0.14 −0.227 3.802 ATOM 48C1 MAN 17 3.992 32.591 22.898 +0.00 +0.14 +0.227 3.802 ATOM 49 O5 MAN 175.228 33.213 23.261 +0.24 −0.14 −0.227 3.802 ATOM 50 C5 MAN 17 5.19033.937 24.514 +0.00 +0.06 +0.113 3.802 ATOM 51 C6 MAN 17 6.572 34.51624.740 +0.00 +0.06 +0.113 3.802 ATOM 52 O6 MAN 17 6.896 35.481 23.749+0.24 −0.29 −0.537 3.802 ATOM 53 H6 MAN 17 6.519 35.179 22.839 +0.12+0.24 +0.424 3.802 ATOM 54 C4 MAN 17 4.775 33.016 25.666 −0.02 +0.06+0.113 3.802 ATOM 55 O4 MAN 17 4.535 33.813 26.814 +0.23 −0.27 −0.5373.802 ATOM 56 HO4 MAN 17 3.712 33.451 27.317 +0.12 +0.21 +0.424 3.802ATOM 57 C3 MAN 17 3.513 32.211 25.334 −0.02 +0.07 +0.113 3.802 ATOM 58O3 MAN 17 3.309 31.215 26.325 +0.21 −0.31 −0.537 3.802 ATOM 59 HO3 MAN17 2.335 31.256 26.659 +0.12 +0.25 +0.424 3.802 ATOM 60 C2 MAN 17 3.61531.548 23.956 −0.01 +0.07 +0.113 3.802 ATOM 61 O2 MAN 17 4.588 30.51423.986 +0.23 −0.36 −0.537 3.802 ATOM 62 HO2 MAN 17 4.655 30.134 24.942+0.12 +0.27 +0.424 3.802 ATOM 63 C4 MAN 17 0.271 34.249 20.699 −0.16+0.08 +0.113 3.802 ATOM 64 O4 MAN 17 0.650 35.309 19.833 +0.11 −0.17−0.537 3.802 ATOM 65 HO4 MAN 17 0.951 36.120 20.392 +0.08 +0.14 +0.4243.802 ATOM 66 C3 MAN 17 −0.891 33.457 20.092 −0.23 +0.11 +0.113 3.802ATOM 67 O3 MAN 17 −2.020 34.300 19.731 +0.07 −0.15 −0.227 3.802 ATOM 68C1 BDG 17 −3.050 33.717 18.930 −0.24 +0.22 +0.227 3.802 ATOM 69 C2 BDG17 −3.660 34.791 18.000 −0.27 +0.08 +0.113 3.802 ATOM 70 O22 BDG 17−4.573 34.158 17.100 +0.01 −0.12 −0.113 3.802 ATOM 71 C3 BDG 17 −4.43035.859 18.813 −0.24 +0.06 +0.113 3.802 ATOM 72 O3 BDG 17 −5.099 36.73317.938 +0.07 −0.26 −0.537 3.802 ATOM 73 HO3 BDG 17 −5.544 37.403 18.490+0.11 +0.20 +0.424 3.802 ATOM 74 C4 BDG 17 −5.447 35.230 19.801 −0.08+0.08 +0.113 3.802 ATOM 75 O4 BDG 17 −5.985 36.241 20.620 +0.22 −0.33−0.537 3.802 ATOM 76 HO4 BDG 17 −6.635 35.817 21.208 +0.12 +0.28 +0.4243.802 ATOM 77 C5 BDG 17 −4.772 34.118 20.659 −0.09 +0.09 +0.113 3.802ATOM 78 C6 BDG 17 −5.772 33.313 21.538 −0.10 +0.12 +0.113 3.802 ATOM 79O6 BDG 17 −6.347 34.126 22.538 +0.21 −0.46 −0.537 3.802 ATOM 80 H6 BDG17 −6.940 33.565 23.041 +0.11 +0.40 +0.424 3.802 ATOM 81 O BDG 17 −4.08233.174 19.802 +0.16 −0.22 −0.227 3.802 ATOM 82 C2 MAN 17 −1.302 32.33221.053 −0.14 +0.11 +0.113 3.802 ATOM 83 O2 MAN 17 −1.769 32.894 22.272+0.20 −0.46 −0.537 3.802 ATOM 84 HO2 MAN 17 −2.269 32.174 22.813 +0.11+0.42 +0.424 3.802 ATOM 85 C4 MAN 17 1.555 26.944 19.796 −0.39 +0.06+0.113 3.802 ATOM 86 O4 MAN 17 0.340 26.209 19.850 +0.03 −0.19 −0.5373.802 ATOM 87 HO4 MAN 17 −0.457 26.856 19.769 +0.06 +0.26 +0.424 3.802TER ENDMDL MODEL 77 USER Run = 77 USER Cluster Rank = 18 USER Number ofconformations in this cluster = 1 USER USER RMSD from referencestructure = 3.879 A USER USER Estimated Free Energy of Binding = +2.14kcal/mol [= (1) + (3)] USER Estimated Inhibition Constant, Ki = +37.33[Temperature = 298.15 K] USER USER Final Docked Energy = −0.87 kcal/mol[= (1) + (2)] USER USER (1) Final Intermolecular Energy = −2.84 kcal/molUSER (2) Final Internal Energy of Ligand = +1.97 kcal/mol USER (3)Torsional Free Energy = +4.98 kcal/mol USER USER USER DPF = new_oli.dpfUSER NEWDPF move mohan_oligo.pdbq USER NEWDPF about 0.538000 27.87000121.982000 USER NEWDPF tran0 3.248817 27.654631 18.967217 USER NEWDPFquat0 0.671278 0.740263 −0.037362 −161.428510 USER NEWDPF ndihe 16 USERNEWDPF dihe0 −179.57 101.19 157.70 −64.86 −61.07 5.10 −37.65 −16.2297.65 15.98 −19.43 60.90 87.45 −54.23 56.63 −44.59 USER USER Rank x y zvdW Elec q RMS ATOM 1 C5 MAN 18 −1.705 30.455 22.980 −0.10 +0.14 +0.1133.879 ATOM 2 HO4 MAN 18 −1.137 31.729 20.695 +0.11 +0.43 +0.424 3.879ATOM 3 O4 MAN 18 −2.130 31.703 20.972 +0.15 −0.57 −0.537 3.879 ATOM 4 O5MAN 18 −1.738 29.129 23.556 −0.21 −0.33 −0.227 3.879 ATOM 5 HO2 MAN 18−3.392 26.641 21.860 +0.02 +0.38 +0.424 3.879 ATOM 6 O2 MAN 18 −3.31127.660 21.741 −0.15 −0.69 −0.537 3.879 ATOM 7 C2 MAN 18 −1.969 27.99521.445 −0.55 +0.11 +0.113 3.879 ATOM 8 C1 MAN 18 −1.170 28.109 22.731−0.40 +0.23 +0.227 3.879 ATOM 9 C4 MAN 18 −2.409 30.471 21.613 −0.01+0.15 +0.113 3.879 ATOM 10 O3 MAN 18 −2.730 29.256 19.549 −0.04 −0.56−0.537 3.879 ATOM 11 HO3 MAN 18 −2.335 28.563 18.897 +0.09 +0.43 +0.4243.879 ATOM 12 C3 MAN 18 −1.922 29.328 20.711 −0.39 +0.12 +0.113 3.879ATOM 13 C6 MAN 18 −2.368 31.391 23.977 −0.10 +0.12 +0.113 3.879 ATOM 14O6 MAN 18 −1.912 32.729 23.815 +0.21 −0.44 −0.537 3.879 ATOM 15 H6 MAN18 −1.198 32.937 24.527 +0.12 +0.31 +0.424 3.879 ATOM 16 O3 MAN 18 0.15228.387 22.397 +0.10 −0.18 −0.227 3.879 ATOM 17 C3 MAN 18 1.137 27.78623.241 −0.28 +0.09 +0.113 3.879 ATOM 18 C2 MAN 18 1.203 28.600 24.528−0.16 +0.09 +0.113 3.879 ATOM 19 O2 MAN 18 1.309 29.984 24.224 +0.21−0.40 −0.537 3.879 ATOM 20 HO2 MAN 18 1.842 30.459 24.967 +0.12 +0.30+0.424 3.879 ATOM 21 C1 MAN 18 2.392 28.170 25.356 −0.20 +0.19 +0.2273.879 ATOM 22 O4 NAG 18 2.485 28.972 26.477 +0.17 −0.16 −0.227 3.879ATOM 23 C4 NAG 18 3.557 29.921 26.526 −0.13 +0.07 +0.113 3.879 ATOM 24C5 NAG 18 4.710 29.320 27.358 −0.24 +0.05 +0.113 3.879 ATOM 25 C6 NAG 185.522 28.267 26.622 −0.24 +0.06 +0.113 3.879 ATOM 26 O6 NAG 18 6.85728.697 26.386 +0.16 −0.25 −0.537 3.879 ATOM 27 H6 NAG 18 7.138 29.36127.123 +0.10 +0.15 +0.424 3.879 ATOM 28 O5 NAG 18 5.635 30.335 27.723+0.10 −0.09 −0.227 3.879 ATOM 29 C1 NAG 18 5.042 31.334 28.528 +0.02+0.05 +0.113 3.879 ATOM 30 C2 NAG 18 4.099 32.144 27.624 −0.12 +0.10+0.211 3.879 ATOM 31 N2 NAG 18 3.494 33.246 28.340 −0.06 −0.31 −0.6503.879 ATOM 32 HN2 NAG 18 2.775 33.061 29.053 +0.11 +0.20 +0.440 3.879ATOM 33 C7 NAG 18 3.863 34.498 28.082 −0.04 +0.19 +0.396 3.879 ATOM 34O7 NAG 18 4.715 34.785 27.242 +0.23 −0.19 −0.396 3.879 ATOM 35 C8 NAG 183.190 35.602 28.877 −0.02 +0.00 +0.000 3.879 ATOM 36 C3 NAG 18 3.00031.214 27.124 −0.11 +0.06 +0.113 3.879 ATOM 37 O3 NAG 18 2.217 31.87726.142 +0.22 −0.32 −0.537 3.879 ATOM 38 HO3 NAG 18 2.765 31.978 25.275+0.12 +0.26 +0.424 3.879 ATOM 39 O5 MAN 18 3.593 28.290 24.579 +0.17−0.20 −0.227 3.879 ATOM 40 C5 MAN 18 3.606 27.357 23.494 −0.16 +0.14+0.113 3.879 ATOM 41 C6 MAN 18 5.044 27.250 22.969 −0.14 +0.14 +0.1133.879 ATOM 42 O6 MAN 18 5.261 28.099 21.812 +0.20 −0.20 −0.227 3.879ATOM 43 C1 MAN 18 5.923 27.480 20.727 −0.08 +0.21 +0.227 3.879 ATOM 44O5 MAN 18 5.103 26.590 19.950 +0.17 −0.22 −0.227 3.879 ATOM 45 C5 MAN 184.130 27.229 19.084 −0.24 +0.10 +0.113 3.879 ATOM 46 C6 MAN 18 3.29226.146 18.410 −0.38 +0.09 +0.113 3.879 ATOM 47 O6 MAN 18 3.966 24.87318.471 +0.08 −0.21 −0.227 3.879 ATOM 48 C1 MAN 18 4.152 24.289 17.208−0.39 +0.26 +0.227 3.879 ATOM 49 O5 MAN 18 5.051 25.035 16.383 +0.00−0.42 −0.227 3.879 ATOM 50 C5 MAN 18 6.381 25.191 16.933 −0.31 +0.15+0.113 3.879 ATOM 51 C6 MAN 18 7.191 25.990 15.933 −0.39 +0.15 +0.1133.879 ATOM 52 O6 MAN 18 6.437 27.071 15.404 −0.03 −0.69 −0.537 3.879ATOM 53 H6 MAN 18 5.457 26.778 15.278 −0.17 +0.53 +0.424 3.879 ATOM 54C4 MAN 18 7.022 23.826 17.208 −0.33 +0.13 +0.113 3.879 ATOM 55 O4 MAN 188.215 24.031 17.948 +0.11 −0.55 −0.537 3.879 ATOM 56 HO4 MAN 18 8.30423.298 18.665 +0.09 +0.42 +0.424 3.879 ATOM 57 C3 MAN 18 6.089 22.90017.996 −0.28 +0.11 +0.113 3.879 ATOM 58 O3 MAN 18 6.630 21.587 18.019+0.04 −0.53 −0.537 3.879 ATOM 59 HO3 MAN 18 6.636 21.234 18.988 +0.07+0.42 +0.424 3.879 ATOM 60 C2 MAN 18 4.685 22.863 17.384 −0.32 +0.11+0.113 3.879 ATOM 61 O2 MAN 18 4.719 22.199 16.130 +0.12 −0.51 −0.5373.879 ATOM 62 HO2 MAN 18 5.493 21.518 16.123 −0.06 +0.33 +0.424 3.879ATOM 63 C4 MAN 18 4.834 28.165 18.096 −0.28 +0.10 +0.113 3.879 ATOM 64O4 MAN 18 3.879 28.783 17.246 −0.04 −0.47 −0.537 3.879 ATOM 65 HO4 MAN18 3.823 28.266 16.357 +0.04 +0.43 +0.424 3.879 ATOM 66 C3 MAN 18 5.56029.220 18.935 −0.15 +0.10 +0.113 3.879 ATOM 67 O3 MAN 18 6.148 30.27618.126 +0.13 −0.21 −0.227 3.879 ATOM 68 C1 BDG 18 5.499 31.549 18.128−0.19 +0.20 +0.227 3.879 ATOM 69 C2 BDG 18 6.543 32.670 17.921 −0.15+0.11 +0.113 3.879 ATOM 70 O22 BDG 18 5.860 33.916 17.767 +0.12 −0.10−0.113 3.879 ATOM 71 C3 BDG 18 7.495 32.776 19.136 −0.07 +0.09 +0.1133.879 ATOM 72 O3 BDG 18 8.333 33.895 18.989 +0.22 −0.42 −0.537 3.879ATOM 73 HO3 BDG 18 8.933 33.905 19.758 +0.12 +0.30 +0.424 3.879 ATOM 74C4 BDG 18 6.729 32.871 20.480 −0.03 +0.08 +0.113 3.879 ATOM 75 O4 BDG 187.647 32.795 21.545 +0.23 −0.35 −0.537 3.879 ATOM 76 HO4 BDG 18 7.13732.883 22.371 +0.12 +0.26 +0.424 3.879 ATOM 77 C5 BDG 18 5.656 31.74720.588 −0.04 +0.08 +0.113 3.879 ATOM 78 C6 BDG 18 4.720 31.892 21.823−0.02 +0.08 +0.113 3.879 ATOM 79 O6 BDG 18 5.430 31.716 23.030 +0.24−0.34 −0.537 3.879 ATOM 80 H6 BDG 18 4.793 31.810 23.740 +0.12 +0.26+0.424 3.879 ATOM 81 O BDG 18 4.820 31.736 19.403 +0.18 −0.18 −0.2273.879 ATOM 82 C2 MAN 18 6.605 28.535 19.828 −0.06 +0.09 +0.113 3.879ATOM 83 O2 MAN 18 7.583 27.900 19.017 +0.21 −0.47 −0.537 3.879 ATOM 84HO2 MAN 18 8.403 27.658 19.591 +0.12 +0.35 +0.424 3.879 ATOM 85 C4 MAN18 2.497 27.732 22.501 −0.23 +0.10 +0.113 3.879 ATOM 86 O4 MAN 18 2.43626.761 21.467 +0.29 −0.33 −0.537 3.879 ATOM 87 HO4 MAN 18 3.176 26.05821.611 −0.17 +0.53 +0.424 3.879 TER ENDMDL MODEL 29 USER Run = 29 USERCluster Rank = 19 USER Number of conformations in this cluster = 1 USERUSER RMSD from reference structure = 4.102 A USER USER Estimated FreeEnergy of Binding = −0.98 kcal/mol [= (1) + (3)] USER EstimatedInhibition Constant, Ki = +0.19 [Temperature = 298.15 K] USER USER FinalDocked Energy = −0.82 kcal/mol [= (1) + (2)] USER USER (1) FinalIntermolecular Energy = −5.96 kcal/mol USER (2) Final Internal Energy ofLigand = +5.14 kcal/mol USER (3) Torsional Free Energy = +4.98 kcal/molUSER USER USER DPF = new_oli.dpf USER NEWDPF move mohan_oligo.pdbq USERNEWDPF about 0.538000 27.870001 21.982000 USER NEWDPF tran0 3.37797728.795214 21.588594 USER NEWDPF quat0 −0.744163 −0.500500 0.44240491.259198 USER NEWDPF ndihe 16 USER NEWDPF dihe0 163.62 120.79 −120.43−18.35 −11.24 −35.17 12.90 −38.64 102.40 −55.53 −179.95 −179.37 35.84−175.02 19.39 16.24 USER USER Rank x y z vdW Elec q RMS ATOM 1 C5 MAN 197.425 29.674 27.187 −0.17 +0.04 +0.113 4.102 ATOM 2 HO4 MAN 19 5.92631.762 26.439 +0.12 +0.22 +0.424 4.102 ATOM 3 O4 MAN 19 6.028 31.60927.453 +0.17 −0.26 −0.537 4.102 ATOM 4 O5 MAN 19 7.424 28.227 27.193+0.11 −0.06 −0.227 4.102 ATOM 5 HO2 MAN 19 4.674 26.590 28.440 −0.20+0.01 +0.424 4.102 ATOM 6 O2 MAN 19 4.977 27.573 28.420 −0.07 −0.07−0.537 4.102 ATOM 7 C2 MAN 19 5.028 28.024 27.081 −0.32 +0.05 +0.1134.102 ATOM 8 C1 MAN 19 6.355 27.631 26.455 −0.25 +0.12 +0.227 4.102 ATOM9 C4 MAN 19 6.089 30.219 27.718 −0.20 +0.04 +0.113 4.102 ATOM 10 O3 MAN19 3.691 29.920 27.695 +0.12 −0.26 −0.537 4.102 ATOM 11 HO3 MAN 19 2.88229.552 27.173 +0.11 +0.25 +0.424 4.102 ATOM 12 C3 MAN 19 4.889 29.53927.042 −0.20 +0.05 +0.113 4.102 ATOM 13 C6 MAN 19 8.604 30.123 28.033−0.16 +0.04 +0.113 4.102 ATOM 14 O6 MAN 19 8.764 31.535 27.993 +0.19−0.25 −0.537 4.102 ATOM 15 H6 MAN 19 9.671 31.767 27.564 +0.12 +0.20+0.424 4.102 ATOM 16 O3 MAN 19 6.346 28.044 25.126 +0.19 −0.16 −0.2274.102 ATOM 17 C3 MAN 19 5.709 27.149 24.210 −0.17 +0.12 +0.113 4.102ATOM 18 C2 MAN 19 6.777 26.625 23.256 −0.13 +0.11 +0.113 4.102 ATOM 19O2 MAN 19 7.544 27.706 22.742 +0.22 −0.42 −0.537 4.102 ATOM 20 HO2 MAN19 7.873 27.473 21.794 +0.12 +0.34 +0.424 4.102 ATOM 21 C1 MAN 19 6.13225.873 22.115 −0.14 +0.30 +0.227 4.102 ATOM 22 O4 NAG 19 7.105 25.47721.218 +0.18 −0.23 −0.227 4.102 ATOM 23 C4 NAG 19 6.684 24.745 20.061−0.15 +0.12 +0.113 4.102 ATOM 24 C5 NAG 19 7.380 23.368 20.069 −0.27+0.11 +0.113 4.102 ATOM 25 C6 NAG 19 6.784 22.377 21.056 −0.43 +0.12+0.113 4.102 ATOM 26 O6 NAG 19 6.172 21.277 20.396 −0.03 −0.61 −0.5374.102 ATOM 27 H6 NAG 19 6.637 21.117 19.491 +0.07 +0.42 +0.424 4.102ATOM 28 O5 NAG 19 7.271 22.753 18.792 +0.07 −0.22 −0.227 4.102 ATOM 29C1 NAG 19 7.899 23.512 17.779 −0.32 +0.12 +0.113 4.102 ATOM 30 C2 NAG 197.037 24.764 17.548 −0.25 +0.23 +0.211 4.102 ATOM 31 N2 NAG 19 7.55825.576 16.471 −0.20 −0.81 −0.650 4.102 ATOM 32 HN2 NAG 19 8.557 25.52516.227 +0.10 +0.54 +0.440 4.102 ATOM 33 C7 NAG 19 6.752 26.388 15.791−0.36 +0.53 +0.396 4.102 ATOM 34 O7 NAG 19 5.550 26.494 16.033 +0.00−0.53 −0.396 4.102 ATOM 35 C8 NAG 19 7.368 27.204 14.669 −0.52 +0.00+0.000 4.102 ATOM 36 C3 NAG 19 7.034 25.585 18.832 −0.12 +0.11 +0.1134.102 ATOM 37 O3 NAG 19 6.103 26.651 18.720 +0.18 −0.51 −0.537 4.102ATOM 38 HO3 NAG 19 5.144 26.276 18.753 +0.11 +0.41 +0.424 4.102 ATOM 39O5 MAN 19 5.184 26.720 21.450 +0.16 −0.26 −0.227 4.102 ATOM 40 C5 MAN 194.073 27.024 22.300 −0.05 +0.15 +0.113 4.102 ATOM 41 C6 MAN 19 2.93427.568 21.427 −0.23 +0.09 +0.113 4.102 ATOM 42 O6 MAN 19 1.636 27.10621.882 +0.26 −0.11 −0.227 4.102 ATOM 43 C1 MAN 19 0.528 27.647 21.191−0.37 +0.13 +0.227 4.102 ATOM 44 O5 MAN 19 −0.737 27.481 21.855 −0.01−0.16 −0.227 4.102 ATOM 45 C5 MAN 19 −0.953 28.330 23.012 −0.34 +0.11+0.113 4.102 ATOM 46 C6 MAN 19 −2.292 27.960 23.643 −0.10 +0.19 +0.1134.102 ATOM 47 O6 MAN 19 −2.558 28.791 24.790 −0.16 −0.38 −0.227 4.102ATOM 48 C1 MAN 19 −2.689 28.057 25.981 −0.27 +0.32 +0.227 4.102 ATOM 49O5 MAN 19 −1.981 26.815 25.943 −0.14 −0.25 −0.227 4.102 ATOM 50 C5 MAN19 −0.556 26.944 25.727 −0.50 +0.11 +0.113 4.102 ATOM 51 C6 MAN 19 0.02725.545 25.725 −0.65 +0.11 +0.113 4.102 ATOM 52 O6 MAN 19 0.750 25.28824.530 +0.14 −0.51 −0.537 4.102 ATOM 53 H6 MAN 19 0.269 25.733 23.735+0.05 +0.24 +0.424 4.102 ATOM 54 C4 MAN 19 0.086 27.815 26.812 −0.36+0.12 +0.113 4.102 ATOM 55 O4 MAN 19 1.423 28.094 26.433 +0.12 −0.46−0.537 4.102 ATOM 56 HO4 MAN 19 1.652 29.069 26.671 +0.11 +0.31 +0.4244.102 ATOM 57 C3 MAN 19 −0.670 29.133 27.014 −0.22 +0.10 +0.113 4.102ATOM 58 O3 MAN 19 −0.182 29.788 28.176 +0.15 −0.40 −0.537 4.102 ATOM 59HO3 MAN 19 0.036 30.770 27.952 +0.11 +0.27 +0.424 4.102 ATOM 60 C2 MAN19 −2.178 28.901 27.153 −0.33 +0.12 +0.113 4.102 ATOM 61 O2 MAN 19−2.457 28.246 28.382 −0.21 −0.83 −0.537 4.102 ATOM 62 HO2 MAN 19 −1.72928.485 29.071 +0.07 +0.52 +0.424 4.102 ATOM 63 C4 MAN 19 −0.848 29.80522.613 −0.19 +0.11 +0.113 4.102 ATOM 64 O4 MAN 19 −1.068 30.633 23.746+0.16 −0.53 −0.537 4.102 ATOM 65 HO4 MAN 19 −2.049 30.947 23.759 +0.10+0.50 +0.424 4.102 ATOM 66 C3 MAN 19 0.568 30.012 22.071 −0.12 +0.09+0.113 4.102 ATOM 67 O3 MAN 19 0.869 31.409 21.796 +0.21 −0.18 −0.2274.102 ATOM 68 C1 BDG 19 2.243 31.801 21.796 −0.05 +0.17 +0.227 4.102ATOM 69 C2 BDG 19 2.349 33.334 21.972 −0.03 +0.07 +0.113 4.102 ATOM 70O22 BDG 19 3.726 33.687 22.128 +0.23 −0.07 −0.113 4.102 ATOM 71 C3 BDG19 1.788 34.076 20.736 −0.12 +0.08 +0.113 4.102 ATOM 72 O3 BDG 19 2.03435.455 20.855 +0.19 −0.28 −0.537 4.102 ATOM 73 HO3 BDG 19 1.639 35.88420.073 +0.10 +0.17 +0.424 4.102 ATOM 74 C4 BDG 19 2.390 33.551 19.407−0.23 +0.09 +0.113 4.102 ATOM 75 O4 BDG 19 1.717 34.147 18.324 −0.07−0.53 −0.537 4.102 ATOM 76 HO4 BDG 19 2.136 33.816 17.509 +0.06 +0.47+0.424 4.102 ATOM 77 C5 BDG 19 2.299 31.997 19.332 −0.24 +0.10 +0.1134.102 ATOM 78 C6 BDG 19 3.053 31.385 18.116 −0.40 +0.10 +0.113 4.102ATOM 79 O6 BDG 19 2.450 31.758 16.896 −0.16 −0.60 −0.537 4.102 ATOM 80H6 BDG 19 2.958 31.340 16.199 +0.02 +0.40 +0.424 4.102 ATOM 81 O BDG 192.852 31.405 20.535 +0.20 −0.18 −0.227 4.102 ATOM 82 C2 MAN 19 0.77829.129 20.832 −0.26 +0.09 +0.113 4.102 ATOM 83 O2 MAN 19 −0.124 29.52319.808 +0.02 −0.45 −0.537 4.102 ATOM 84 HO2 MAN 19 0.173 29.113 18.911+0.07 +0.29 +0.424 4.102 ATOM 85 C4 MAN 19 4.563 27.884 23.473 −0.14+0.11 +0.113 4.102 ATOM 86 O4 MAN 19 3.490 28.115 24.375 +0.15 −0.49−0.537 4.102 ATOM 87 HO4 MAN 19 2.632 27.681 24.006 +0.10 +0.42 +0.4244.102 TER ENDMDL MODEL 38 USER Run = 38 USER Cluster Rank = 20 USERNumber of conformations in this cluster = 1 USER USER RMSD fromreference structure = 3.524 A USER USER Estimated Free Energy of Binding= −2.13 kcal/mol [= (1)+(3)] USER Estimated Inhibition Constant, Ki =+0.03 [Temperature = 298.15 K] USER USER Final Docked Energy = −0.67kcal/mol [= (1)+(2)] USER USER (1) Final Intermolecular Energy = −7.11kcal/mol USER (2) Final Internal Energy of Ligand = +6.44 kcal/mol USER(3) Torsional Free Energy = +4.98 kcal/mol USER USER USER DPF =new_oli.dpf USER NEWDPF move mohan_oligo.pdbq USER NEWDPF about 0.53800027.870001 21.982000 USER NEWDPF tran0 1.809902 28.713868 20.809544 USERNEWDPF quat0 0.412073 −0.865080 −0.286064 90.572917 USER NEWDPF ndihe 16USER NEWDPF dihe0 3.59 57.56 0.75 −73.86 −20.11 74.70 141.64 −33.42100.34 −132.59 151.73 −29.72 33.66 −109.07 18.36 30.97 USER USER Rank xy z vdW Elec q RMS ATOM 1 C5 MAN 20 4.740 22.461 19.910 −0.35 +0.13+0.113 3.524 ATOM 2 HO4 MAN 20 2.602 22.574 21.518 −0.26 +0.30 +0.4243.524 ATOM 3 O4 MAN 20 2.678 21.744 20.911 −0.13 −0.49 −0.537 3.524 ATOM4 O5 MAN 20 5.308 23.094 18.740 +0.13 −0.23 −0.227 3.524 ATOM 5 HO2 MAN20 3.338 23.466 15.951 +0.08 +0.56 +0.424 3.524 ATOM 6 O2 MAN 20 3.23022.970 16.846 +0.01 −0.48 −0.537 3.524 ATOM 7 C2 MAN 20 3.202 23.90817.904 −0.42 +0.09 +0.113 3.524 ATOM 8 C1 MAN 20 4.620 24.270 18.308−0.28 +0.23 +0.227 3.524 ATOM 9 C4 MAN 20 3.260 22.115 19.674 −0.46+0.09 +0.113 3.524 ATOM 10 O3 MAN 20 1.183 22.894 18.715 −0.04 +0.03−0.537 3.524 ATOM 11 HO3 MAN 20 0.628 23.715 18.437 −0.06 +0.09 +0.4243.524 ATOM 12 C3 MAN 20 2.482 23.309 19.104 −0.48 +0.06 +0.113 3.524ATOM 13 C6 MAN 20 5.578 21.228 20.202 −0.42 +0.13 +0.113 3.524 ATOM 14O6 MAN 20 6.319 21.377 21.407 −0.12 −0.71 −0.537 3.524 ATOM 15 H6 MAN 205.721 21.140 22.210 +0.08 +0.83 +0.424 3.524 ATOM 16 O3 MAN 20 4.55225.232 19.313 +0.12 −0.22 −0.227 3.524 ATOM 17 C3 MAN 20 4.069 26.51418.903 −0.28 +0.10 +0.113 3.524 ATOM 18 C2 MAN 20 5.204 27.516 19.087−0.15 +0.10 +0.113 3.524 ATOM 19 O2 MAN 20 5.771 27.376 20.383 +0.20−0.49 −0.537 3.524 ATOM 20 HO2 MAN 20 6.128 28.288 20.702 +0.12 +0.36+0.424 3.524 ATOM 21 C1 MAN 20 4.687 28.925 18.909 −0.19 +0.19 +0.2273.524 ATOM 22 O4 NAG 20 5.706 29.823 19.162 +0.18 −0.19 −0.227 3.524ATOM 23 C4 NAG 20 6.343 30.438 18.035 −0.17 +0.11 +0.113 3.524 ATOM 24C5 NAG 20 7.814 29.974 17.987 −0.13 +0.11 +0.113 3.524 ATOM 25 C6 NAG 208.001 28.558 17.466 −0.15 +0.12 +0.113 3.524 ATOM 26 O6 NAG 20 8.69128.538 16.223 +0.12 −0.66 −0.537 3.524 ATOM 27 H6 NAG 20 9.313 29.35716.163 +0.11 +0.53 +0.424 3.524 ATOM 28 O5 NAG 20 8.566 30.807 17.115+0.15 −0.26 −0.227 3.524 ATOM 29 C1 NAG 20 8.586 32.152 17.548 −0.14+0.12 +0.113 3.524 ATOM 30 C2 NAG 20 7.178 32.725 17.319 −0.05 +0.25+0.211 3.524 ATOM 31 N2 NAG 20 7.113 34.128 17.664 −0.10 −0.62 −0.6503.524 ATOM 32 HN2 NAG 20 7.011 34.409 18.649 +0.11 +0.35 +0.440 3.524ATOM 33 C7 NAG 20 7.183 35.058 16.714 −0.22 +0.41 +0.396 3.524 ATOM 34O7 NAG 20 7.304 34.786 15.520 +0.05 +0.60 −0.396 3.524 ATOM 35 C8 NAG 207.115 36.509 17.153 −0.11 +0.00 +0.000 3.524 ATOM 36 C3 NAG 20 6.19931.952 18.195 −0.16 +0.10 +0.113 3.524 ATOM 37 O3 NAG 20 4.867 32.32617.875 +0.09 −0.47 −0.537 3.524 ATOM 38 HO3 NAG 20 4.614 31.942 16.954+0.09 +0.37 +0.424 3.524 ATOM 39 O5 MAN 20 3.603 29.163 19.820 +0.15−0.18 −0.227 3.524 ATOM 40 C5 MAN 20 2.463 28.362 19.491 −0.32 +0.08+0.113 3.524 ATOM 41 C6 MAN 20 1.242 28.943 20.216 −0.32 +0.08 +0.1133.524 ATOM 42 O6 MAN 20 0.246 27.926 20.498 −0.03 −0.15 −0.227 3.524ATOM 43 C1 MAN 20 −0.840 28.352 21.296 −0.41 +0.19 +0.227 3.524 ATOM 44O5 MAN 20 −0.638 29.608 21.968 +0.13 −0.22 −0.227 3.524 ATOM 45 C5 MAN20 −0.703 30.787 21.124 −0.19 +0.11 +0.113 3.524 ATOM 46 C6 MAN 20−0.379 32.012 21.975 −0.08 +0.10 +0.113 3.524 ATOM 47 O6 MAN 20 0.19433.055 21.162 +0.19 −0.18 −0.227 3.524 ATOM 48 C1 MAN 20 1.475 33.44421.589 −0.06 +0.16 +0.227 3.524 ATOM 49 O5 MAN 20 2.395 33.596 20.505+0.19 −0.16 −0.227 3.524 ATOM 50 C5 MAN 20 2.004 34.582 19.520 −0.25+0.07 +0.113 3.524 ATOM 51 C6 MAN 20 3.087 34.615 18.462 −0.33 +0.08+0.113 3.524 ATOM 52 O6 MAN 20 3.762 35.865 18.453 +0.10 −0.30 −0.5373.524 ATOM 53 H6 MAN 20 3.088 36.621 18.638 +0.09 +0.18 +0.424 3.524ATOM 54 C4 MAN 20 1.814 35.958 20.169 −0.18 +0.05 +0.113 3.524 ATOM 55O4 MAN 20 1.218 36.825 19.219 +0.24 −0.01 −0.537 3.524 ATOM 56 HO4 MAN20 0.521 37.420 19.687 −0.01 +0.00 +0.424 3.524 ATOM 57 C3 MAN 20 0.92735.888 21.418 −0.09 +0.05 +0.113 3.524 ATOM 58 O3 MAN 20 0.976 37.13022.106 +0.21 −0.25 −0.537 3.524 ATOM 59 HO3 MAN 20 0.017 37.447 22.311+0.12 +0.19 +0.424 3.524 ATOM 60 C2 MAN 20 1.370 34.764 22.360 −0.03+0.07 +0.113 3.524 ATOM 61 O2 MAN 20 2.624 35.086 22.944 +0.23 −0.30−0.537 3.524 ATOM 62 HO2 MAN 20 2.726 36.110 22.996 +0.12 +0.23 +0.4243.524 ATOM 63 C4 MAN 20 −2.066 30.865 20.429 −0.29 +0.13 +0.113 3.524ATOM 64 O4 MAN 20 −2.129 32.024 19.610 +0.07 −0.64 −0.537 3.524 ATOM 65HO4 MAN 20 −2.606 32.781 20.120 +0.11 +0.43 +0.424 3.524 ATOM 66 C3 MAN20 −2.194 29.603 19.573 −0.16 +0.12 +0.113 3.524 ATOM 67 O3 MAN 20−3.376 29.613 18.726 −0.05 −0.25 −0.227 3.524 ATOM 68 C1 BDG 20 −4.63829.370 19.350 −0.56 +0.24 +0.227 3.524 ATOM 69 C2 BDG 20 −5.726 29.16218.270 −0.51 +0.11 +0.113 3.524 ATOM 70 O22 BDG 20 −6.942 28.766 18.908+0.02 −0.13 −0.113 3.524 ATOM 71 C3 BDG 20 −5.985 30.469 17.483 −0.57+0.14 +0.113 3.524 ATOM 72 O3 BDG 20 −7.077 30.295 16.616 −0.31 −0.95−0.537 3.524 ATOM 73 HO3 BDG 20 −7.185 31.129 16.122 +0.05 +0.62 +0.4243.524 ATOM 74 C4 BDG 20 −6.248 31.679 18.417 −0.28 +0.12 +0.113 3.524ATOM 75 O4 BDG 20 −6.308 32.856 17.648 +0.13 −0.53 −0.537 3.524 ATOM 76HO4 BDG 20 −6.499 33.590 18.260 +0.11 +0.38 +0.424 3.524 ATOM 77 C5 BDG20 −5.145 31.785 19.512 −0.24 +0.13 +0.113 3.524 ATOM 78 C6 BDG 20−5.444 32.858 20.599 −0.13 +0.12 +0.113 3.524 ATOM 79 O6 BDG 20 −5.42334.160 20.056 +0.20 −0.44 −0.537 3.524 ATOM 80 H6 BDG 20 −5.604 34.76320.779 +0.12 +0.32 +0.424 3.524 ATOM 81 O BDG 20 −4.984 30.511 20.186−0.03 −0.33 −0.227 3.524 ATOM 82 C2 MAN 20 −2.149 28.362 20.477 −0.52+0.11 +0.113 3.524 ATOM 83 O2 MAN 20 −3.259 28.380 21.364 +0.07 −0.75−0.537 3.524 ATOM 84 HO2 MAN 20 −3.372 27.450 21.793 +0.04 +0.51 +0.4243.524 ATOM 85 C4 MAN 20 2.809 26.884 19.722 −0.35 +0.08 +0.113 3.524ATOM 86 O4 MAN 20 1.720 26.071 19.311 −0.06 −0.26 −0.537 3.524 ATOM 87HO4 MAN 20 0.945 26.670 18.992 +0.05 +0.24 +0.424 3.524 TER ENDMDL

[0600] TABLE 21 ATOM 3508 N GLY 317 9.095 12.623 10.296 1.00 0.00 N ATOM3509 CA GLY 317 8.861 13.910 9.641 1.00 0.00 C ATOM 3510 C GLY 317 9.79615.061 10.005 1.00 0.00 C ATOM 3511 O GLY 317 9.382 16.088 10.594 1.000.00 O ATOM 3512 H GLY 317 8.455 12.320 11.044 1.00 0.00 H ATOM 3513 1HAGLY 317 7.853 14.233 9.902 1.00 0.00 H ATOM 3514 2HA GLY 317 8.96113.755 8.566 1.00 0.00 H ATOM 3515 N ARG 318G 11.062 14.887 9.623 1.000.00 N ATOM 3516 CA ARG 318G 12.138 15.853 9.839 1.00 0.00 C ATOM 3517 CARG 318G 11.754 17.241 9.327 1.00 0.00 C ATOM 3518 O ARG 318G 11.78318.238 10.066 1.00 0.00 O ATOM 3519 CB ARG 318G 13.382 15.375 9.089 1.000.00 C ATOM 3520 CG ARG 318G 13.733 13.931 9.383 1.00 0.00 C ATOM 3521CD ARG 318G 14.989 13.492 8.629 1.00 0.00 C ATOM 3522 NE ARG 318G 15.76812.530 9.409 1.00 0.00 N ATOM 3523 CZ ARG 318G 16.349 12.827 10.567 1.000.00 C ATOM 3524 NH1 ARG 318G 16.228 14.053 11.061 1.00 0.00 N ATOM 3525NH2 ARG 318G 17.049 11.912 11.228 1.00 0.00 N ATOM 3526 H ARG 318G11.298 14.008 9.140 1.00 0.00 H ATOM 3527 HA ARG 318G 12.379 15.95010.897 1.00 0.00 H ATOM 3528 HO ARG 318G 12.571 18.844 9.795 1.00 0.00 HATOM 3529 1HB ARG 318G 14.274 15.950 9.333 1.00 0.00 H ATOM 3530 2HB ARG318G 13.277 15.438 8.006 1.00 0.00 H ATOM 3531 1HG ARG 318G 12.92813.255 9.092 1.00 0.00 H ATOM 3532 2HG ARG 318G 13.921 13.771 10.4441.00 0.00 H ATOM 3533 1HD ARG 318G 15.637 14.341 8.411 1.00 0.00 H ATOM3534 2HD ARG 318G 14.736 13.018 7.680 1.00 0.00 H ATOM 3535 HE ARG 318G15.871 11.573 9.041 1.00 0.00 H ATOM 3536 1HH1 ARG 318G 16.674 14.29311.957 1.00 0.00 H ATOM 3537 2HH1 ARG 318G 15.687 14.764 10.547 1.000.00 H ATOM 3538 1HH2 ARG 318G 17.495 12.153 12.124 1.00 0.00 H ATOM3539 2HH2 ARG 318G 17.145 10.961 10.844 1.00 0.00 H ATOM 3540 N LYS 319S11.404 17.279 8.045 1.00 0.00 N ATOM 3541 CA LYS 319S 10.993 18.4997.353 1.00 0.00 C ATOM 3542 C LYS 319S 9.467 18.503 7.312 1.00 0.00 CATOM 3543 O LYS 319S 8.849 17.531 6.874 1.00 0.00 O ATOM 3544 CB LYS319S 11.571 18.496 5.924 1.00 0.00 C ATOM 3545 CG LYS 319S 10.933 19.4814.946 1.00 0.00 C ATOM 3546 CD LYS 319S 11.331 20.919 5.226 1.00 0.00 CATOM 3547 CE LYS 319S 10.614 21.862 4.274 1.00 0.00 C ATOM 3548 NZ LYS319S 9.133 21.724 4.420 1.00 0.00 N ATOM 3549 H LYS 319S 11.423 16.3997.509 1.00 0.00 H ATOM 3550 HA LYS 319S 11.381 19.341 7.925 1.00 0.00 HATOM 3551 1HB LYS 319S 11.433 17.497 5.509 1.00 0.00 H ATOM 3552 2HB LYS319S 12.629 18.749 5.989 1.00 0.00 H ATOM 3553 1HG LYS 319S 9.843 19.4544.977 1.00 0.00 H ATOM 3554 2HG LYS 319S 11.213 19.283 3.911 1.00 0.00 HATOM 3555 1HD LYS 319S 12.405 21.047 5.097 1.00 0.00 H ATOM 3556 2HD LYS319S 11.069 21.193 6.248 1.00 0.00 H ATOM 3557 1HE LYS 319S 10.88221.636 3.241 1.00 0.00 H ATOM 3558 2HE LYS 319S 10.887 22.895 4.485 1.000.00 H ATOM 3559 1HZ LYS 319S 8.703 22.659 4.458 1.00 0.00 H ATOM 35602HZ LYS 319S 8.755 21.205 3.615 1.00 0.00 H ATOM 3561 N GLY 320 8.86619.590 7.782 1.00 0.00 N ATOM 3562 CA GLY 320 7.420 19.697 7.784 1.000.00 C ATOM 3563 C GLY 320 6.964 21.130 7.951 1.00 0.00 C ATOM 3564 OGLY 320 7.638 22.068 7.492 1.00 0.00 O ATOM 3565 H GLY 320 9.434 20.3668.149 1.00 0.00 H ATOM 3566 1HA GLY 320 6.973 19.122 8.595 1.00 0.00 HATOM 3567 2HA GLY 320 6.986 19.329 6.854 1.00 0.00 H ATOM 3568 N VAL 3215.809 21.317 8.582 1.00 0.00 N ATOM 3569 CA VAL 321 5.312 22.665 8.8171.00 0.00 C ATOM 3570 C VAL 321 6.254 23.296 9.830 1.00 0.00 C ATOM 3571O VAL 321 6.976 24.247 9.512 1.00 0.00 O ATOM 3572 CB VAL 321 3.88322.646 9.373 1.00 0.00 C ATOM 3573 CG1 VAL 321 3.473 24.040 9.841 1.000.00 C ATOM 3574 CG2 VAL 321 2.942 22.152 8.294 1.00 0.00 C ATOM 3575 HVAL 321 5.263 20.505 8.905 1.00 0.00 H ATOM 3576 HA VAL 321 5.337 23.1727.852 1.00 0.00 H ATOM 3577 HO VAL 321 7.924 24.099 9.886 1.00 0.00 HATOM 3578 HB VAL 321 3.812 21.963 10.220 1.00 0.00 H ATOM 3579 1HG1 VAL321 2.456 24.007 10.232 1.00 0.00 H ATOM 3580 2HG1 VAL 321 4.152 24.37510.624 1.00 0.00 H ATOM 3581 3HG1 VAL 321 3.516 24.733 9.001 1.00 0.00 HATOM 3582 1HG2 VAL 321 1.922 22.134 8.680 1.00 0.00 H ATOM 3583 2HG2 VAL321 2.992 22.819 7.433 1.00 0.00 H ATOM 3584 3HG2 VAL 321 3.232 21.1467.991 1.00 0.00 H ATOM 3585 N SER 322 6.255 22.759 11.047 1.00 0.00 NATOM 3586 CA SER 322 7.144 23.272 12.083 1.00 0.00 C ATOM 3587 C SER 3228.582 23.088 11.627 1.00 0.00 C ATOM 3588 O SER 322 8.883 22.248 10.7711.00 0.00 O ATOM 3589 CB SER 322 6.973 22.510 13.406 1.00 0.00 C ATOM3590 OG SER 322 5.654 22.604 13.912 1.00 0.00 O ATOM 3591 H SER 3225.622 21.974 11.259 1.00 0.00 H ATOM 3592 HA SER 322 6.929 24.329 12.2351.00 0.00 H ATOM 3593 1HB SER 322 7.633 22.886 14.187 1.00 0.00 H ATOM3594 2HB SER 322 7.190 21.447 13.301 1.00 0.00 H ATOM 3595 HG SER 3225.398 23.595 14.023 1.00 0.00 H ATOM 3596 N HIS 323S 9.468 23.882 12.2111.00 0.00 N ATOM 3597 CA HIS 323S 10.882 23.788 11.909 1.00 0.00 C ATOM3598 C HIS 323S 11.392 22.543 12.658 1.00 0.00 C ATOM 3599 O HIS 323S10.748 22.069 13.603 1.00 0.00 O ATOM 3600 CB HIS 323S 11.577 25.07512.358 1.00 0.00 C ATOM 3601 CG HIS 323S 10.923 26.313 11.822 1.00 0.00C ATOM 3602 ND1 HIS 323S 10.671 26.494 10.477 1.00 0.00 N ATOM 3603 CD2HIS 323S 10.432 27.410 12.448 1.00 0.00 C ATOM 3604 CE1 HIS 323S 10.05227.649 10.299 1.00 0.00 C ATOM 3605 NE2 HIS 323S 9.894 28.225 11.4781.00 0.00 N ATOM 3606 H HIS 323S 9.144 24.581 12.894 1.00 0.00 H ATOM3607 HA HIS 323S 10.950 23.686 10.826 1.00 0.00 H ATOM 3608 1HB HIS 323S12.618 25.131 12.040 1.00 0.00 H ATOM 3609 2HB HIS 323S 11.592 25.19513.441 1.00 0.00 H ATOM 3610 HD1 HIS 323S 10.925 25.833 9.729 1.00 0.00H ATOM 3611 HD2 HIS 323S 10.458 27.609 13.519 1.00 0.00 H ATOM 3612 HE1HIS 323S 9.727 28.056 9.342 1.00 0.00 H ATOM 3613 N GLY 324 12.53422.013 12.231 1.00 0.00 N ATOM 3614 CA GLY 324 13.054 20.799 12.833 1.000.00 C ATOM 3615 C GLY 324 13.766 20.773 14.178 1.00 0.00 C ATOM 3616 OGLY 324 14.357 19.738 14.502 1.00 0.00 O ATOM 3617 H GLY 324 13.05322.467 11.467 1.00 0.00 H ATOM 3618 1HA GLY 324 13.786 20.403 12.1291.00 0.00 H ATOM 3619 2HA GLY 324 12.198 20.137 12.965 1.00 0.00 H ATOM3620 N GLN 325 13.728 21.843 14.973 1.00 0.00 N ATOM 3621 CA GLN 32514.439 21.791 16.253 1.00 0.00 C ATOM 3622 C GLN 325 13.811 20.84817.271 1.00 0.00 C ATOM 3623 O GLN 325 14.502 20.013 17.863 1.00 0.00 OATOM 3624 CB GLN 325 14.596 23.177 16.878 1.00 0.00 C ATOM 3625 CG GLN325 15.436 23.139 18.156 1.00 0.00 C ATOM 3626 CD GLN 325 16.160 24.44918.447 1.00 0.00 C ATOM 3627 OE1 GLN 325 15.533 25.478 18.719 1.00 0.00O ATOM 3628 NE2 GLN 325 17.492 24.415 18.384 1.00 0.00 N ATOM 3629 H GLN325 13.209 22.688 14.693 1.00 0.00 H ATOM 3630 HA GLN 325 15.457 21.45016.067 1.00 0.00 H ATOM 3631 HO GLN 325 14.038 19.744 18.742 1.00 0.00 HATOM 3632 1HB GLN 325 13.635 23.616 17.146 1.00 0.00 H ATOM 3633 2HB GLN325 15.084 23.878 16.201 1.00 0.00 H ATOM 3634 1HG GLN 325 16.217 22.37918.140 1.00 0.00 H ATOM 3635 2HG GLN 325 14.853 22.930 19.053 1.00 0.00H ATOM 3636 HE1 GLN 325 16.167 26.288 18.677 1.00 0.00 H ATOM 3637 1HE2GLN 325 17.974 23.534 18.153 1.00 0.00 H ATOM 3638 2HE2 GLN 325 18.03825.269 18.565 1.00 0.00 H ATOM 3639 N PHE 326 12.509 20.976 17.485 1.000.00 N ATOM 3640 CA PHE 326 11.829 20.109 18.428 1.00 0.00 C ATOM 3641 CPHE 326 11.946 18.659 17.964 1.00 0.00 C ATOM 3642 O PHE 326 12.14717.757 18.786 1.00 0.00 O ATOM 3643 CB PHE 326 10.357 20.511 18.564 1.000.00 C ATOM 3644 CG PHE 326 9.642 19.801 19.672 1.00 0.00 C ATOM 3645CD1 PHE 326 10.205 19.736 20.947 1.00 0.00 C ATOM 3646 CD2 PHE 326 8.42719.169 19.443 1.00 0.00 C ATOM 3647 CE1 PHE 326 9.576 19.050 21.968 1.000.00 C ATOM 3648 CE2 PHE 326 7.788 18.480 20.459 1.00 0.00 C ATOM 3649CZ PHE 326 8.361 18.416 21.724 1.00 0.00 C ATOM 3650 H PHE 326 11.97621.696 16.977 1.00 0.00 H ATOM 3651 HA PHE 326 12.285 20.212 19.412 1.000.00 H ATOM 3652 1HB PHE 326 9.765 20.309 17.670 1.00 0.00 H ATOM 36532HB PHE 326 10.211 21.572 18.767 1.00 0.00 H ATOM 3654 HD1 PHE 32611.155 20.233 21.140 1.00 0.00 H ATOM 3655 HD2 PHE 326 7.972 19.21618.453 1.00 0.00 H ATOM 3656 HE1 PHE 326 10.028 19.005 22.958 1.00 0.00H ATOM 3657 HE2 PHE 326 6.834 17.987 20.267 1.00 0.00 H ATOM 3658 HZ PHE326 7.859 17.870 22.523 1.00 0.00 H ATOM 3659 N PHE 327 11.847 18.43716.653 1.00 0.00 N ATOM 3660 CA PHE 327 11.964 17.086 16.092 1.00 0.00 CATOM 3661 C PHE 327 13.385 16.564 16.263 1.00 0.00 C ATOM 3662 O PHE 32713.592 15.379 16.554 1.00 0.00 O ATOM 3663 CB PHE 327 11.633 17.06114.584 1.00 0.00 C ATOM 3664 CG PHE 327 11.923 15.726 13.923 1.00 0.00 CATOM 3665 CD1 PHE 327 10.920 14.762 13.796 1.00 0.00 C ATOM 3666 CD2 PHE327 13.222 15.402 13.519 1.00 0.00 C ATOM 3667 CE1 PHE 327 11.202 13.46813.282 1.00 0.00 C ATOM 3668 CE2 PHE 327 13.526 14.135 13.004 1.00 0.00C ATOM 3669 CZ PHE 327 12.512 13.171 12.886 1.00 0.00 C ATOM 3670 H PHE327 11.684 19.232 16.019 1.00 0.00 H ATOM 3671 HA PHE 327 11.279 16.40516.598 1.00 0.00 H ATOM 3672 1HB PHE 327 12.193 17.794 14.004 1.00 0.00H ATOM 3673 2HB PHE 327 10.584 17.265 14.365 1.00 0.00 H ATOM 3674 HD1PHE 327 9.902 15.003 14.101 1.00 0.00 H ATOM 3675 HD2 PHE 327 14.01116.148 13.606 1.00 0.00 H ATOM 3676 HE1 PHE 327 10.408 12.746 13.1901.00 0.00 H ATOM 3677 HE2 PHE 327 14.544 13.898 12.696 1.00 0.00 H ATOM3678 HZ PHE 327 12.740 12.181 12.489 1.00 0.00 H

[0601] TABLE 22 ATOM 3282 N SER 249 5.485 11.820 15.035 ATOM 3283 HN SER249 5.423 12.606 15.696 ATOM 3284 CA SER 249 5.843 12.092 13.657 ATOM3285 HA SER 249 5.931 11.158 13.101 ATOM 3286 C SER 249 7.158 12.81813.598 ATOM 3287 O SER 249 7.321 13.887 14.186 ATOM 3288 CB SER 2494.844 13.002 12.927 ATOM 3289 HB1 SER 249 3.840 12.580 12.989 ATOM 3290HB2 SER 249 5.123 13.096 11.877 ATOM 3291 OG SER 249 4.839 14.292 13.520ATOM 3292 HG SER 249 5.720 14.776 13.296 ATOM 3293 N HIS 250 8.13412.245 12.861 ATOM 3294 HN HIS 250 7.939 11.349 12.390 ATOM 3295 CA HIS250 9.435 12.839 12.709 ATOM 3296 HA HIS 250 9.863 13.073 13.683 ATOM3297 C HIS 250 9.343 14.104 11.916 ATOM 3298 O HIS 250 9.857 15.14212.331 ATOM 3299 CB HIS 250 10.429 11.932 11.962 ATOM 3300 HB1 HIS 25011.309 12.523 11.710 ATOM 3301 HB2 HIS 250 9.943 11.563 11.058 ATOM 3302CG HIS 250 10.889 10.742 12.751 ATOM 3303 ND1 HIS 250 10.132 9.61412.972 ATOM 3304 HD1 HIS 250 9.172 9.443 12.639 ATOM 3305 CD2 HIS 25012.079 10.519 13.374 ATOM 3306 HD2 HIS 250 12.911 11.222 13.391 ATOM3307 CE1 HIS 250 10.894 8.770 13.712 ATOM 3308 HE1 HIS 250 10.562 7.78714.046 ATOM 3309 NE2 HIS 250 12.084 9.276 13.981 ATOM 3310 HE2 HIS 25012.845 8.842 14.521 ATOM 3311 N LYS 251 8.665 14.062 10.753 ATOM 3312 HNLYS 251 8.179 13.202 10.459 ATOM 3313 CA LYS 251 8.632 15.236 9.933 ATOM3314 HA LYS 251 9.381 15.929 10.314 ATOM 3315 C LYS 251 7.267 15.81810.027 ATOM 3316 O LYS 251 6.270 15.099 10.034 ATOM 3317 CB LYS 2518.960 14.968 8.449 ATOM 3318 HB1 LYS 251 9.911 14.438 8.403 ATOM 3319HB2 LYS 251 9.026 15.928 7.938 ATOM 3320 CG LYS 251 7.930 14.121 7.694ATOM 3321 HG1 LYS 251 7.633 13.289 8.333 ATOM 3322 HG2 LYS 251 8.39213.752 6.778 ATOM 3323 CD LYS 251 6.663 14.885 7.303 ATOM 3324 HD1 LYS251 6.176 15.376 8.145 ATOM 3325 HD2 LYS 251 5.895 14.252 6.857 ATOM3326 CE LYS 251 6.913 15.995 6.279 ATOM 3327 HE1 LYS 251 7.324 15.5735.362 ATOM 3328 HE2 LYS 251 7.619 16.722 6.679 ATOM 3329 NZ LYS 2515.645 16.687 5.959 ATOM 3330 HZ1 LYS 251 5.823 17.431 5.269 ATOM 3331HZ2 LYS 251 4.973 16.011 5.567 ATOM 3332 HZ3 LYS 251 5.253 17.101 6.816ATOM 3333 N GLU 252 7.195 17.157 10.115 ATOM 3334 HN GLU 252 8.05317.725 10.084 ATOM 3335 CA GLU 252 5.921 17.787 10.251 ATOM 3336 HA GLU252 5.229 17.236 9.613 ATOM 3337 C GLU 252 6.091 19.200 9.804 ATOM 3338O GLU 252 7.048 19.541 9.112 ATOM 3339 CB GLU 252 5.436 17.791 11.712ATOM 3340 HB1 GLU 252 4.703 18.590 11.822 ATOM 3341 HB2 GLU 252 6.29917.965 12.354 ATOM 3342 CG GLU 252 4.772 16.495 12.182 ATOM 3343 HG1 GLU252 5.499 15.694 12.050 ATOM 3344 HG2 GLU 252 3.888 16.342 11.561 ATOM3345 CD GLU 252 4.404 16.684 13.647 ATOM 3346 OE1 GLU 252 5.329 16.61114.500 ATOM 3347 OE2 GLU 252 3.197 16.904 13.934 ATOM 3349 N GLU 2535.118 20.052 10.161 ATOM 3350 HN GLU 253 4.306 19.698 10.687 ATOM 3351CA GLU 253 5.184 21.439 9.827 ATOM 3352 HA GLU 253 5.300 21.500 8.745ATOM 3353 C GLU 253 6.365 22.005 10.547 ATOM 3354 O GLU 253 7.167 22.7419.974 ATOM 3355 CB GLU 253 3.923 22.184 10.303 ATOM 3356 HB1 GLU 2533.866 22.096 11.388 ATOM 3357 HB2 GLU 253 3.056 21.720 9.832 ATOM 3358CG GLU 253 3.888 23.673 9.961 ATOM 3359 HG1 GLU 253 2.855 24.019 10.009ATOM 3360 HG2 GLU 253 4.283 23.811 8.954 ATOM 3361 CD GLU 253 4.74324.427 10.969 ATOM 3362 OE1 GLU 253 4.525 24.234 12.194 ATOM 3363 OE2GLU 253 5.632 25.200 10.523 ATOM 3365 N ARG 254 6.512 21.644 11.836 ATOM3366 HN ARG 254 5.839 20.988 12.260 ATOM 3367 CA ARG 254 7.590 22.15912.625 ATOM 3368 HA ARG 254 7.638 23.237 12.473 ATOM 3369 C ARG 2548.851 21.506 12.173 ATOM 3370 O ARG 254 8.833 20.571 11.373 ATOM 3371 CBARG 254 7.432 21.887 14.130 ATOM 3372 HB1 ARG 254 6.524 22.315 14.554ATOM 3373 HB2 ARG 254 8.247 22.289 14.731 ATOM 3374 CG ARG 254 7.37420.398 14.476 ATOM 3375 HG1 ARG 254 7.862 19.758 13.740 ATOM 3376 HG2ARG 254 6.359 20.007 14.559 ATOM 3377 CD ARG 254 8.042 20.050 15.808ATOM 3378 HD1 ARG 254 7.880 18.987 15.989 ATOM 3379 HD2 ARG 254 7.57320.659 16.580 ATOM 3380 NE ARG 254 9.493 20.362 15.679 ATOM 3381 HE ARG254 10.014 20.055 14.845 ATOM 3382 CZ ARG 254 10.130 21.055 16.668 ATOM3383 NH1 ARG 254 9.437 21.460 17.772 ATOM 3384 HH1 ARG 254 9.917 21.98218.518 ATOM 3385 HH1 ARG 254 8.433 21.242 17.858 ATOM 3386 NH2 ARG 25411.459 21.344 16.552 ATOM 3387 HH2 ARG 254 11.939 21.866 17.298 ATOM3388 HH2 ARG 254 11.981 21.039 15.718 ATOM 3389 N TRP 255 9.990 22.01412.678 ATOM 3390 HN TRP 255 9.938 22.787 13.355 ATOM 3391 CA TRP 25511.271 21.504 12.295 ATOM 3392 HA TRP 255 11.288 21.348 11.216 ATOM 3393C TRP 255 11.514 20.205 12.995 ATOM 3394 O TRP 255 10.968 19.935 14.064ATOM 3395 CB TRP 255 12.436 22.449 12.636 ATOM 3396 HB1 TRP 255 13.37121.920 12.453 ATOM 3397 HB2 TRP 255 12.354 22.730 13.686 ATOM 3398 CGTRP 255 12.456 23.719 11.819 ATOM 3399 CD1 TRP 255 11.606 24.131 10.834ATOM 3400 HD1 TRP 255 10.739 23.571 10.481 ATOM 3401 CD2 TRP 255 13.44324.751 11.962 ATOM 3402 NE1 TRP 255 12.004 25.355 10.353 ATOM 3403 HE1TRP 255 11.537 25.888 9.605 ATOM 3404 CE2 TRP 255 13.133 25.749 11.039ATOM 3405 CE3 TRP 255 14.520 24.858 12.794 ATOM 3406 HE3 TRP 255 14.76024.075 13.514 ATOM 3407 CZ2 TRP 255 13.900 26.875 10.933 ATOM 3408 HZ2TRP 255 13.661 27.656 10.211 ATOM 3409 CZ3 TRP 255 15.291 25.994 12.687ATOM 3410 HZ3 TRP 255 16.158 26.114 13.336 ATOM 3411 CH2 TRP 255 14.98726.983 11.774 ATOM 3412 HH2 TRP 255 15.619 27.868 11.716 ATOM 3413 N LYS256 12.348 19.363 12.356 ATOM 3414 HN LYS 256 12.749 19.698 11.468 ATOM3415 CA LYS 256 12.738 18.049 12.778 ATOM 3416 HA LYS 256 11.871 17.45013.059 ATOM 3417 C LYS 256 13.653 18.108 13.963 ATOM 3418 O LYS 25613.708 17.164 14.745 ATOM 3419 CB LYS 256 13.468 17.271 11.668 ATOM 3420HB1 LYS 256 14.412 17.722 11.364 ATOM 3421 HB2 LYS 256 12.893 17.17710.746 ATOM 3422 CG LYS 256 13.825 15.836 12.055 ATOM 3423 HG1 LYS 25613.005 15.297 12.531 ATOM 3424 HG2 LYS 256 14.656 15.769 12.756 ATOM3425 CD LYS 256 14.236 14.966 10.863 ATOM 3426 HD1 LYS 256 13.544 15.02010.022 ATOM 3427 HD2 LYS 256 14.307 13.904 11.100 ATOM 3428 CE LYS 25615.601 15.333 10.276 ATOM 3429 HE1 LYS 256 16.375 15.222 11.035 ATOM3430 HE2 LYS 256 15.591 16.365 9.927 ATOM 3431 NZ LYS 256 15.917 14.4449.135 ATOM 3432 HZ1 LYS 256 16.836 14.697 8.746 ATOM 3433 HZ2 LYS 25615.938 13.465 9.457 ATOM 3434 HZ3 LYS 256 15.195 14.549 8.407 ATOM 3435N LYS 257 14.401 19.212 14.134 ATOM 3436 HN LYS 257 14.235 20.031 13.532ATOM 3437 CA LYS 257 15.428 19.273 15.139 ATOM 3438 HA LYS 257 16.23218.567 14.932 ATOM 3439 C LYS 257 14.887 18.948 16.499 ATOM 3440 O LYS257 15.469 18.140 17.221 ATOM 3441 CB LYS 257 16.070 20.670 15.222 ATOM3442 HB1 LYS 257 15.290 21.390 15.469 ATOM 3443 HB2 LYS 257 16.51220.901 14.253 ATOM 3444 CG LYS 257 17.171 20.796 16.277 ATOM 3445 HG1LYS 257 17.899 19.986 16.234 ATOM 3446 HG2 LYS 257 16.788 20.792 17.297ATOM 3447 CD LYS 257 17.983 22.087 16.147 ATOM 3448 HD1 LYS 257 17.38422.993 16.234 ATOM 3449 HD2 LYS 257 18.501 22.186 15.193 ATOM 3450 CELYS 257 19.078 22.237 17.205 ATOM 3451 HE1 LYS 257 19.783 21.409 17.130ATOM 3452 HE2 LYS 257 18.635 22.236 18.201 ATOM 3453 NZ LYS 257 19.80623.510 17.002 ATOM 3454 HZ1 LYS 257 20.540 23.603 17.717 ATOM 3455 HZ2LYS 257 20.236 23.514 16.066 ATOM 3456 HZ3 LYS 257 19.148 24.298 17.080ATOM 3457 N ARG 258 13.750 19.542 16.894 ATOM 3458 HN ARG 258 13.23620.166 16.255 ATOM 3459 CA ARG 258 13.261 19.294 18.219 ATOM 3460 HA ARG258 14.028 19.593 18.932 ATOM 3461 C ARG 258 12.967 17.833 18.351 ATOM3462 O ARG 258 13.325 17.200 19.343 ATOM 3463 CB ARG 258 11.964 20.06618.511 ATOM 3464 HB1 ARG 258 11.177 19.669 17.869 ATOM 3465 HB2 ARG 25812.137 21.120 18.297 ATOM 3466 CG ARG 258 11.483 19.957 19.958 ATOM 3467HG1 ARG 258 11.418 18.931 20.322 ATOM 3468 HG2 ARG 258 10.490 20.37620.122 ATOM 3469 CD ARG 258 12.386 20.675 20.962 ATOM 3470 HD1 ARG 25812.446 21.720 20.658 ATOM 3471 HD2 ARG 258 13.362 20.192 20.925 ATOM3472 NE ARG 258 11.759 20.534 22.307 ATOM 3473 HE ARG 258 11.142 21.27622.667 ATOM 3474 CZ ARG 258 12.001 19.423 23.061 ATOM 3475 NH1 ARG 25812.819 18.440 22.585 ATOM 3476 HH1 ARG 258 13.001 17.601 23.154 ATOM3477 HH1 ARG 258 13.253 18.536 21.656 ATOM 3478 NH2 ARG 258 11.42219.295 24.290 ATOM 3479 HH2 ARG 258 11.603 18.456 24.860 ATOM 3480 HH2ARG 258 10.803 20.036 24.647 ATOM 3481 N TYR 259 12.314 17.254 17.331ATOM 3482 HN TYR 259 12.083 17.813 16.497 ATOM 3483 CA TYR 259 11.93115.875 17.376 ATOM 3484 HA TYR 259 11.329 15.699 18.268 ATOM 3485 C TYR259 13.163 15.024 17.420 ATOM 3486 O TYR 259 13.263 14.099 18.225 ATOM3487 CB TYR 259 11.132 15.462 16.128 ATOM 3488 HB1 TYR 259 11.772 15.58715.255 ATOM 3489 HB2 TYR 259 10.254 16.104 16.056 ATOM 3490 CG TYR 25910.729 14.037 16.283 ATOM 3491 CD1 TYR 259 9.549 13.718 16.915 ATOM 3492HD1 TYR 259 8.912 14.514 17.301 ATOM 3493 CD2 TYR 259 11.526 13.02315.806 ATOM 3494 HD2 TYR 259 12.465 13.261 15.307 ATOM 3495 CE1 TYR 2599.163 12.407 17.065 ATOM 3496 HE1 TYR 259 8.224 12.167 17.565 ATOM 3497CE2 TYR 259 11.145 11.710 15.954 ATOM 3498 HE2 TYR 259 11.782 10.91215.571 ATOM 3499 CZ TYR 259 9.963 11.400 16.583 ATOM 3500 OH TYR 2599.572 10.053 16.733 ATOM 3501 HH TYR 259 8.549 10.002 16.846 ATOM 3502 NGLU 260 14.148 15.339 16.558 ATOM 3503 HN GLU 260 14.041 16.173 15.963ATOM 3504 CA GLU 260 15.342 14.551 16.439 ATOM 3505 HA GLU 260 15.07713.518 16.210 ATOM 3506 C GLU 260 16.099 14.594 17.721 ATOM 3507 O GLU260 16.596 13.570 18.186 ATOM 3508 CB GLU 260 16.279 15.034 15.315 ATOM3509 HB1 GLU 260 15.729 15.006 14.374 ATOM 3510 HB2 GLU 260 17.14014.366 15.275 ATOM 3511 CG GLU 260 16.801 16.459 15.509 ATOM 3512 HG1GLU 260 17.357 16.488 16.445 ATOM 3513 HG2 GLU 260 15.942 17.129 15.544ATOM 3514 CD GLU 260 17.704 16.793 14.329 ATOM 3515 OE1 GLU 260 17.85415.919 13.433 ATOM 3516 OE2 GLU 260 18.260 17.924 14.312

[0602] TABLE 23 ATOM 3905 N PHE 569 −12.735 −0.114 −4.694 0.00 0.00−0.650 9.00 −17.40 ATOM 3906 HN PHE 569 −12.725 0.834 −4.292 0.00 0.000.439 0.00 0.00 ATOM 3907 CA PHE 569 −11.996 −0.393 −5.884 0.00 0.000.158 9.40 4.00 ATOM 3908 HA PHE 569 −12.674 −0.839 −6.611 0.00 0.000.053 0.00 0.00 ATOM 3909 C PHE 569 −10.861 −1.330 −5.692 0.00 0.000.396 9.82 4.00 ATOM 3910 O PHE 569 −10.731 −2.262 −6.480 0.00 0.00−0.396 8.17 −17.40 ATOM 3911 CB PHE 569 −11.533 0.861 −6.631 0.00 0.00−0.106 12.77 4.00 ATOM 3912 HB1 PHE 569 −10.749 0.631 −7.352 0.00 0.000.053 0.00 0.00 ATOM 3913 HB2 PHE 569 −11.135 1.610 −5.947 0.00 0.000.053 0.00 0.00 ATOM 3914 CG PHE 569 −12.795 1.296 −7.281 0.00 0.000.000 7.26 0.60 ATOM 3915 CD1 PHE 569 −13.156 0.777 −8.502 0.00 0.00−0.127 10.80 0.60 ATOM 3916 HD1 PHE 569 −12.506 0.054 −8.995 0.00 0.000.127 0.00 0.00 ATOM 3917 CD2 PHE 569 −13.632 2.187 −6.659 0.00 0.00−0.127 10.80 0.60 ATOM 3918 HD2 PHE 569 −13.364 2.589 −5.682 0.00 0.000.127 0.00 0.00 ATOM 3919 CE1 PHE 569 −14.328 1.162 −9.106 0.00 0.00−0.127 10.80 0.60 ATOM 3920 HE1 PHE 569 −14.602 0.750 −10.077 0.00 0.000.127 0.00 0.00 ATOM 3921 CE2 PHE 569 −14.806 2.577 −7.259 0.00 0.00−0.127 10.80 0.60 ATOM 3922 HE2 PHE 569 −15.461 3.292 −6.761 0.00 0.000.127 0.00 0.00 ATOM 3923 CZ PHE 569 −15.153 2.066 −8.486 0.00 0.00−0.127 10.80 0.60 ATOM 3924 HZ PHE 569 −16.081 2.378 −8.966 0.00 0.000.127 0.00 0.00 ATOM 3925 N ILE 570 −10.054 −1.202 −4.615 0.00 0.00−0.650 9.00 −17.40 ATOM 3926 HN ILE 570 −10.257 −0.508 −3.882 0.00 0.000.439 0.00 0.00 ATOM 3927 CA ILE 570 −8.900 −2.064 −4.520 0.00 0.000.158 9.40 4.00 ATOM 3928 HA ILE 570 −8.327 −1.912 −5.434 0.00 0.000.053 0.00 0.00 ATOM 3929 C ILE 570 −9.422 −3.452 −4.403 0.00 0.00 0.3969.82 4.00 ATOM 3930 O ILE 570 −8.710 −4.429 −4.622 0.00 0.00 −0.396 8.17−17.40 ATOM 3931 CB ILE 570 −8.024 −1.914 −3.301 0.00 0.00 −0.053 9.404.00 ATOM 3932 HB ILE 570 −7.077 −2.412 −3.510 0.00 0.00 0.053 0.00 0.00ATOM 3933 CG1 ILE 570 −8.549 −2.696 −2.074 0.00 0.00 −0.106 12.77 4.00ATOM 3934 HG11 ILE 570 −7.876 −2.484 −1.243 0.00 0.00 0.053 0.00 0.00ATOM 3935 HG12 ILE 570 −8.541 −3.754 −2.336 0.00 0.00 0.053 0.00 0.00ATOM 3936 CG2 ILE 570 −7.818 −0.411 −3.056 0.00 0.00 −0.159 16.15 4.00ATOM 3937 HG21 ILE 570 −7.187 −0.268 −2.179 0.00 0.00 0.053 0.00 0.00ATOM 3938 HG22 ILE 570 −7.337 0.037 −3.926 0.00 0.00 0.053 0.00 0.00ATOM 3939 HG23 ILE 570 −8.784 0.066 −2.890 0.00 0.00 0.053 0.00 0.00ATOM 3940 CD1 ILE 570 −9.954 −2.393 −1.572 0.00 0.00 −0.159 16.15 4.00ATOM 3941 HD11 ILE 570 −10.175 −3.021 −0.709 0.00 0.00 0.053 0.00 0.00ATOM 3942 HD12 ILE 570 −10.019 −1.344 −1.284 0.00 0.00 0.053 0.00 0.00ATOM 3943 HD13 ILE 570 −10.675 −2.597 −2.363 0.00 0.00 0.053 0.00 0.00ATOM 3944 N GLY 571 −10.703 −3.559 −4.031 0.00 0.00 −0.650 9.00 −17.40ATOM 3945 HN GLY 571 −11.269 −2.709 −3.897 0.00 0.00 0.439 0.00 0.00ATOM 3946 CA GLY 571 −11.287 −4.831 −3.820 0.00 0.00 0.105 9.40 4.00ATOM 3947 HA1 GLY 571 −10.745 −5.613 −4.352 0.00 0.00 0.053 0.00 0.00ATOM 3948 HA2 GLY 571 −12.320 −4.859 −4.166 0.00 0.00 0.053 0.00 0.00ATOM 3949 C GLY 571 −11.178 −4.965 −2.354 0.00 0.00 0.396 9.82 4.00 ATOM3950 O GLY 571 −10.077 −5.124 −1.829 0.00 0.00 −0.396 8.17 −17.40 ATOM3951 N ARG+ 572 −12.317 −4.873 −1.646 0.00 0.00 −0.650 9.00 −17.40 ATOM3952 HN ARG+ 572 −13.233 −4.750 −2.101 0.00 0.00 0.439 0.00 0.00 ATOM3953 CA ARG+ 572 −12.183 −4.956 −0.232 0.00 0.00 0.158 9.40 4.00 ATOM3954 HA ARG+ 572 −11.507 −4.162 0.085 0.00 0.00 0.053 0.00 0.00 ATOM3955 C ARG+ 572 −11.623 −6.302 0.094 0.00 0.00 0.396 9.82 4.00 ATOM 3956O ARG+ 572 −10.832 −6.407 1.030 0.00 0.00 −0.396 8.17 −17.40 ATOM 3957CB ARG+ 572 −13.448 −4.583 0.589 0.00 0.00 −0.106 12.77 4.00 ATOM 3958HB1 ARG+ 572 −13.660 −3.532 0.394 0.00 0.00 0.053 0.00 0.00 ATOM 3959HB2 ARG+ 572 −13.214 −4.758 1.639 0.00 0.00 0.053 0.00 0.00 ATOM 3960 CGARG+ 572 −14.750 −5.336 0.314 0.00 0.00 −0.106 12.77 4.00 ATOM 3961 HG1ARG+ 572 −14.704 −6.393 0.577 0.00 0.00 0.053 0.00 0.00 ATOM 3962 HG2ARG+ 572 −15.051 −5.315 −0.733 0.00 0.00 0.053 0.00 0.00 ATOM 3963 CDARG+ 572 −15.948 −4.783 1.086 0.00 0.00 0.374 12.77 4.00 ATOM 3964 HD1ARG+ 572 −15.631 −4.656 2.121 0.00 0.00 0.053 0.00 0.00 ATOM 3965 HD2ARG+ 572 −16.752 −5.514 0.996 0.00 0.00 0.053 0.00 0.00 ATOM 3966 NEARG+ 572 −16.312 −3.482 0.457 0.00 0.00 −0.819 9.00 −24.67 ATOM 3967 HEARG+ 572 −15.775 −3.134 −0.350 0.00 0.00 0.407 0.00 0.00 ATOM 3968 CZARG+ 572 −17.355 −2.751 0.948 0.00 0.00 0.796 6.95 4.00 ATOM 3969 NH1ARG+ 572 −18.058 −3.203 2.027 0.00 0.00 −0.746 9.00 −24.67 ATOM 3970HH11 ARG+ 572 −18.845 −2.651 2.397 0.00 0.00 0.407 0.00 0.00 ATOM 3971HH12 ARG+ 572 −17.802 −4.096 2.471 0.00 0.00 0.407 0.00 0.00 ATOM 3972NH2 ARG+ 572 −17.693 −1.567 0.360 0.00 0.00 −0.746 9.00 −24.67 ATOM 3973HH21 ARG+ 572 −18.480 −1.015 0.730 0.00 0.00 0.407 0.00 0.00 ATOM 3974HH22 ARG+ 572 −17.161 −1.226 −0.453 0.00 0.00 0.407 0.00 0.00 ATOM 3975N PRO 573 −11.961 −7.344 −0.622 0.00 0.00 −0.422 9.00 −17.40 ATOM 3976CA PRO 573 −11.291 −8.579 −0.339 0.00 0.00 0.158 9.40 4.00 ATOM 3977 HAPRO 573 −11.154 −8.632 0.741 0.00 0.00 0.053 0.00 0.00 ATOM 3978 CD PRO573 −13.319 −7.573 −1.087 0.00 0.00 0.105 12.77 4.00 ATOM 3979 HD1 PRO573 −13.317 −7.311 −2.145 0.00 0.00 0.053 0.00 0.00 ATOM 3980 HD2 PRO573 −13.951 −6.917 −0.488 0.00 0.00 0.053 0.00 0.00 ATOM 3981 C PRO 573−9.985 −8.548 −1.058 0.00 0.00 0.396 9.82 4.00 ATOM 3982 O PRO 573−9.935 −8.034 −2.174 0.00 0.00 −0.396 8.17 −17.40 ATOM 3983 CB PRO 573−12.201 −9.700 −0.834 0.00 0.00 −0.106 12.77 4.00 ATOM 3984 HB1 PRO 573−12.156 −10.561 −0.167 0.00 0.00 0.053 0.00 0.00 ATOM 3985 HB2 PRO 573−11.906 −10.030 −1.830 0.00 0.00 0.053 0.00 0.00 ATOM 3986 CG PRO 573−13.598 −9.062 −0.840 0.00 0.00 −0.106 12.77 4.00 ATOM 3987 HG1 PRO 573−14.104 −9.223 0.112 0.00 0.00 0.053 0.00 0.00 ATOM 3988 HG2 PRO 573−14.218 −9.490 −1.627 0.00 0.00 0.053 0.00 0.00 ATOM 3989 N HIS 574−8.918 −9.088 −0.446 0.00 0.00 −0.650 9.00 −17.40 ATOM 3990 HN HIS 574−9.011 −9.464 0.508 0.00 0.00 0.439 0.00 0.00 ATOM 3991 CA HIS 574−7.654 −9.144 −1.112 0.00 0.00 0.158 9.40 4.00 ATOM 3992 HA HIS 574−7.815 −9.682 −2.046 0.00 0.00 0.053 0.00 0.00 ATOM 3993 C HIS 574−6.721 −9.869 −0.202 0.00 0.00 0.396 9.82 4.00 ATOM 3994 O HIS 574−7.129 −10.385 0.837 0.00 0.00 −0.396 8.17 −17.40 ATOM 3995 CB HIS 574−7.059 −7.769 −1.467 0.00 0.00 −0.106 12.77 4.00 ATOM 3996 HB1 HIS 574−7.694 −7.307 −2.223 0.00 0.00 0.053 0.00 0.00 ATOM 3997 HB2 HIS 574−6.051 −7.922 −1.852 0.00 0.00 0.053 0.00 0.00 ATOM 3998 CG HIS 574−6.964 −6.819 −0.312 0.00 0.00 0.241 7.26 0.60 ATOM 3999 ND1 HIS 574−8.030 −6.101 0.183 0.00 0.00 −0.481 9.25 −17.40 ATOM 4000 CD2 HIS 574−5.890 −6.457 0.441 0.00 0.00 −0.177 10.80 0.60 ATOM 4001 HD2 HIS 574−4.880 −6.845 0.309 0.00 0.00 0.127 0.00 0.00 ATOM 4002 CE1 HIS 574−7.552 −5.346 1.204 0.00 0.00 0.064 10.80 0.60 ATOM 4003 HE1 HIS 574−8.165 −4.667 1.796 0.00 0.00 0.127 0.00 0.00 ATOM 4004 NE2 HIS 574−6.258 −5.528 1.398 0.00 0.00 −0.292 9.25 −17.40 ATOM 4005 HE2 HIS 574−5.657 −5.079 2.104 0.00 0.00 0.393 0.00 0.00 ATOM 4006 N VAL 575 −5.435−9.962 −0.590 0.00 0.00 −0.650 9.00 −17.40 ATOM 4007 HN VAL 575 −5.128−9.541 −1.479 0.00 0.00 0.439 0.00 0.00 ATOM 4008 CA VAL 575 −4.500−10.651 0.245 0.00 0.00 0.158 9.40 4.00 ATOM 4009 HA VAL 575 −4.879−11.659 0.413 0.00 0.00 0.053 0.00 0.00 ATOM 4010 C VAL 575 −4.391−9.900 1.531 0.00 0.00 0.396 9.82 4.00 ATOM 4011 O VAL 575 −4.487−10.475 2.614 0.00 0.00 −0.396 8.17 −17.40 ATOM 4012 CB VAL 575 −3.126−10.715 −0.352 0.00 0.00 −0.053 9.40 4.00 ATOM 4013 HB VAL 575 −2.785−9.698 −0.546 0.00 0.00 0.053 0.00 0.00 ATOM 4014 CG1 VAL 575 −2.190−11.413 0.650 0.00 0.00 −0.159 16.15 4.00 ATOM 4015 HG11 VAL 575 −1.185−11.468 0.231 0.00 0.00 0.053 0.00 0.00 ATOM 4016 HG12 VAL 575 −2.165−10.846 1.580 0.00 0.00 0.053 0.00 0.00 ATOM 4017 HG13 VAL 575 −2.556−12.420 0.849 0.00 0.00 0.053 0.00 0.00 ATOM 4018 CG2 VAL 575 −3.217−11.421 −1.715 0.00 0.00 −0.159 16.15 4.00 ATOM 4019 HG21 VAL 575 −2.225−11.476 −2.163 0.00 0.00 0.053 0.00 0.00 ATOM 4020 HG22 VAL 575 −3.609−12.429 −1.577 0.00 0.00 0.053 0.00 0.00 ATOM 4021 HG23 VAL 575 −3.881−10.860 −2.372 0.00 0.00 0.053 0.00 0.00 ATOM 4022 N TRP 576 −4.225−8.570 1.437 0.00 0.00 −0.650 9.00 −17.40 ATOM 4023 HN TRP 576 −4.213−8.117 0.512 0.00 0.00 0.439 0.00 0.00 ATOM 4024 CA TRP 576 −4.065−7.781 2.621 0.00 0.00 0.158 9.40 4.00 ATOM 4025 HA TRP 576 −3.401−8.329 3.289 0.00 0.00 0.053 0.00 0.00 ATOM 4026 C TRP 576 −5.422 −7.6013.223 0.00 0.00 0.396 9.82 4.00 ATOM 4027 O TRP 576 −6.425 −8.044 2.6670.00 0.00 −0.396 8.17 −17.40 ATOM 4028 CB TRP 576 −3.467 −6.389 2.3470.00 0.00 −0.106 12.77 4.00 ATOM 4029 HB1 TRP 576 −4.222 −5.783 1.8470.00 0.00 0.053 0.00 0.00 ATOM 4030 HB2 TRP 576 −2.591 −6.510 1.710 0.000.00 0.053 0.00 0.00 ATOM 4031 CG TRP 576 −3.034 −5.654 3.590 0.00 0.000.000 7.26 0.60 ATOM 4032 CD1 TRP 576 −3.706 −4.757 4.366 0.00 0.00−0.177 10.80 0.60 ATOM 4033 HD1 TRP 576 −4.724 −4.411 4.185 0.00 0.000.127 0.00 0.00 ATOM 4034 CD2 TRP 576 −1.738 −5.817 4.184 0.00 0.000.000 6.80 0.60 ATOM 4035 NE1 TRP 576 −2.909 −4.353 5.412 0.00 0.00−0.292 9.00 −17.40 ATOM 4036 HE1 TRP 576 −3.175 −3.682 6.147 0.00 0.000.393 0.00 0.00 ATOM 4037 CE2 TRP 576 −1.695 −4.997 5.312 0.00 0.00−0.050 6.80 0.60 ATOM 4038 CE3 TRP 576 −0.672 −6.589 3.822 0.00 0.00−0.127 10.80 0.60 ATOM 4039 HE3 TRP 576 −0.710 −7.231 2.942 0.00 0.000.127 0.00 0.00 ATOM 4040 CZ2 TRP 576 −0.579 −4.937 6.097 0.00 0.00−0.127 10.80 0.60 ATOM 4041 HZ2 TRP 576 −0.541 −4.299 6.980 0.00 0.000.127 0.00 0.00 ATOM 4042 CZ3 TRP 576 0.453 −6.524 4.614 0.00 0.00−0.127 10.80 0.60 ATOM 4043 HZ3 TRP 576 1.325 −7.124 4.354 0.00 0.000.127 0.00 0.00 ATOM 4044 CH2 TRP 576 0.497 −5.714 5.730 0.00 0.00−0.127 10.80 0.60 ATOM 4045 HH2 TRP 576 1.404 −5.689 6.335 0.00 0.000.127 0.00 0.00 ATOM 4046 N THR 577 −5.478 −6.960 4.406 0.00 0.00 −0.6509.00 −17.40 ATOM 4047 HN THR 577 −4.609 −6.605 4.830 0.00 0.00 0.4390.00 0.00 ATOM 4048 CA THR 577 −6.724 −6.763 5.087 0.00 0.00 0.158 9.404.00 ATOM 4049 HA THR 577 −7.361 −7.638 4.956 0.00 0.00 0.053 0.00 0.00ATOM 4050 C THR 577 −7.427 −5.557 4.530 0.00 0.00 0.396 9.82 4.00 ATOM4051 O THR 577 −6.826 −4.710 3.870 0.00 0.00 −0.396 8.17 −17.40 ATOM4052 CB THR 577 −6.570 −6.553 6.565 0.00 0.00 0.060 9.40 4.00 ATOM 4053HB THR 577 −5.976 −7.370 6.975 0.00 0.00 0.053 0.00 0.00 ATOM 4054 OG1THR 577 −7.841 −6.556 7.197 0.00 0.00 −0.537 11.04 −17.40 ATOM 4055 HG1THR 577 −8.151 −5.586 7.351 0.00 0.00 0.424 0.00 0.00 ATOM 4056 CG2 THR577 −5.859 −5.209 6.803 0.00 0.00 −0.159 16.15 4.00 ATOM 4057 HG21 THR577 −5.741 −5.044 7.874 0.00 0.00 0.053 0.00 0.00 ATOM 4058 HG22 THR 577−4.878 −5.227 6.328 0.00 0.00 0.053 0.00 0.00 ATOM 4059 HG23 THR 577−6.454 −4.402 6.375 0.00 0.00 0.053 0.00 0.00 ATOM 4060 N VAL 578 −8.752−5.496 4.776 0.00 0.00 −0.650 9.00 −17.40 ATOM 4061 HN VAL 578 −9.146−6.262 5.340 0.00 0.00 0.439 0.00 0.00 ATOM 4062 CA VAL 578 −9.680−4.483 4.341 0.00 0.00 0.158 9.40 4.00 ATOM 4063 HA VAL 578 −9.565−4.236 3.286 0.00 0.00 0.053 0.00 0.00 ATOM 4064 C VAL 578 −9.519 −3.1955.093 0.00 0.00 0.396 9.82 4.00 ATOM 4065 O VAL 578 −9.875 −2.130 4.5880.00 0.00 −0.396 8.17 −17.40 ATOM 4066 CB VAL 578 −11.111 −4.910 4.5030.00 0.00 −0.053 9.40 4.00 ATOM 4067 HB VAL 578 −11.293 −5.133 5.5540.00 0.00 0.053 0.00 0.00 ATOM 4068 CG1 VAL 578 −12.025 −3.762 4.0370.00 0.00 −0.159 16.15 4.00 ATOM 4069 HG11 VAL 578 −13.068 −4.059 4.1490.00 0.00 0.053 0.00 0.00 ATOM 4070 HG12 VAL 578 −11.833 −2.876 4.6420.00 0.00 0.053 0.00 0.00 ATOM 4071 HG13 VAL 578 −11.822 −3.538 2.9900.00 0.00 0.053 0.00 0.00 ATOM 4072 CG2 VAL 578 −11.316 −6.226 3.7300.00 0.00 −0.159 16.15 4.00 ATOM 4073 HG21 VAL 578 −12.351 −6.553 3.8360.00 0.00 0.053 0.00 0.00 ATOM 4074 HG22 VAL 578 −11.092 −6.067 2.6750.00 0.00 0.053 0.00 0.00 ATOM 4075 HG23 VAL 578 −10.651 −6.991 4.1310.00 0.00 0.053 0.00 0.00 ATOM 4076 N ASP− 579 −9.013 −3.248 6.336 0.000.00 −0.650 9.00 −17.40 ATOM 4077 HN ASP− 579 −8.654 −4.137 6.714 0.000.00 0.439 0.00 0.00 ATOM 4078 CA ASP− 579 −8.977 −2.054 7.134 0.00 0.000.158 9.40 4.00 ATOM 4079 HA ASP− 579 −9.990 −1.690 7.308 0.00 0.000.053 0.00 0.00 ATOM 4080 C ASP− 579 −8.193 −0.989 6.430 0.00 0.00 0.3969.82 4.00 ATOM 4081 O ASP− 579 −8.634 0.156 6.351 0.00 0.00 −0.396 8.17−17.40 ATOM 4082 CB ASP− 579 −8.321 −2.272 8.508 0.00 0.00 −0.336 12.774.00 ATOM 4083 HB1 ASP− 579 −7.252 −2.424 8.357 0.00 0.00 0.053 0.000.00 ATOM 4084 HB2 ASP− 579 −8.773 −3.152 8.967 0.00 0.00 0.053 0.000.00 ATOM 4085 CG ASP− 579 −8.572 −1.033 9.360 0.00 0.00 0.297 9.82 4.00ATOM 4086 OD1 ASP− 579 −9.160 −0.055 8.826 0.00 0.00 −0.534 8.17 −18.95ATOM 4087 OD2 ASP− 579 −8.178 −1.048 10.557 0.00 0.00 −0.534 8.17 −18.95ATOM 4088 N LEU 580 −7.025 −1.341 5.867 0.00 0.00 −0.650 9.00 −17.40ATOM 4089 HN LEU 580 −6.724 −2.326 5.882 0.00 0.00 0.439 0.00 0.00 ATOM4090 CA LEU 580 −6.196 −0.350 5.246 0.00 0.00 0.158 9.40 4.00 ATOM 4091HA LEU 580 −5.920 0.408 5.980 0.00 0.00 0.053 0.00 0.00 ATOM 4092 C LEU580 −6.944 0.297 4.121 0.00 0.00 0.396 9.82 4.00 ATOM 4093 O LEU 580−6.917 1.519 3.977 0.00 0.00 −0.396 8.17 −17.40 ATOM 4094 CB LEU 580−4.891 −0.941 4.683 0.00 0.00 −0.106 12.77 4.00 ATOM 4095 HB1 LEU 580−4.315 −0.230 4.091 0.00 0.00 0.053 0.00 0.00 ATOM 4096 HB2 LEU 580−5.052 −1.797 4.028 0.00 0.00 0.053 0.00 0.00 ATOM 4097 CG LEU 580−3.925 −1.439 5.776 0.00 0.00 −0.053 9.40 4.00 ATOM 4098 HG LEU 580−3.081 −1.976 5.343 0.00 0.00 0.053 0.00 0.00 ATOM 4099 CD1 LEU 580−3.360 −0.268 6.597 0.00 0.00 −0.159 16.15 4.00 ATOM 4100 HD11 LEU 580−2.682 −0.652 7.360 0.00 0.00 0.053 0.00 0.00 ATOM 4101 HD12 LEU 580−2.818 0.410 5.938 0.00 0.00 0.053 0.00 0.00 ATOM 4102 HD13 LEU 580−4.179 0.269 7.076 0.00 0.00 0.053 0.00 0.00 ATOM 4103 CD2 LEU 580−4.580 −2.512 6.662 0.00 0.00 −0.159 16.15 4.00 ATOM 4104 HD21 LEU 580−3.870 −2.840 7.421 0.00 0.00 0.053 0.00 0.00 ATOM 4105 HD22 LEU 580−5.463 −2.095 7.147 0.00 0.00 0.053 0.00 0.00 ATOM 4106 HD23 LEU 580−4.872 −3.363 6.047 0.00 0.00 0.053 0.00 0.00 ATOM 4107 N ASN 581 −7.656−0.492 3.295 0.00 0.00 −0.650 9.00 −17.40 ATOM 4108 HN ASN 581 −7.701−1.512 3.435 0.00 0.00 0.439 0.00 0.00 ATOM 4109 CA ASN 581 −8.348 0.1432.215 0.00 0.00 0.158 9.40 4.00 ATOM 4110 HA ASN 581 −7.614 0.690 1.6230.00 0.00 0.053 0.00 0.00 ATOM 4111 C ASN 581 −9.358 1.067 2.801 0.000.00 0.396 9.82 4.00 ATOM 4112 O ASN 581 −9.577 2.164 2.290 0.00 0.00−0.396 8.17 −17.40 ATOM 4113 CB ASN 581 −9.043 −0.820 1.223 0.00 0.00−0.106 12.77 4.00 ATOM 4114 HB1 ASN 581 −8.340 −1.519 0.769 0.00 0.000.053 0.00 0.00 ATOM 4115 HB2 ASN 581 −9.527 −0.287 0.405 0.00 0.000.053 0.00 0.00 ATOM 4116 CG ASN 581 −10.120 −1.658 1.898 0.00 0.000.396 9.82 4.00 ATOM 4117 OD1 ASN 581 −9.918 −2.843 2.153 0.00 0.00−0.396 8.17 −17.40 ATOM 4118 ND2 ASN 581 −11.299 −1.042 2.175 0.00 0.00−0.879 13.25 −17.40 ATOM 4119 HD21 ASN 581 −11.426 −0.046 1.945 0.000.00 0.439 0.00 0.00 ATOM 4120 HD22 ASN 581 −12.065 −1.571 2.615 0.000.00 0.439 0.00 0.00 ATOM 4121 N ASN 582 −9.999 0.644 3.904 0.00 0.00−0.650 9.00 −17.40 ATOM 4122 HN ASN 582 −9.776 −0.274 4.315 0.00 0.000.439 0.00 0.00 ATOM 4123 CA ASN 582 −10.992 1.480 4.500 0.00 0.00 0.1589.40 4.00 ATOM 4124 HA ASN 582 −11.757 1.737 3.768 0.00 0.00 0.053 0.000.00 ATOM 4125 C ASN 582 −10.368 2.745 5.008 0.00 0.00 0.396 9.82 4.00ATOM 4126 O ASN 582 −10.850 3.834 4.701 0.00 0.00 −0.396 8.17 −17.40ATOM 4127 CB ASN 582 −11.689 0.825 5.707 0.00 0.00 −0.106 12.77 4.00ATOM 4128 HB1 ASN 582 −12.291 1.578 6.215 0.00 0.00 0.053 0.00 0.00 ATOM4129 HB2 ASN 582 −10.928 0.434 6.382 0.00 0.00 0.053 0.00 0.00 ATOM 4130CG ASN 582 −12.576 −0.306 5.206 0.00 0.00 0.396 9.82 4.00 ATOM 4131 OD1ASN 582 −13.022 −0.296 4.060 0.00 0.00 −0.396 8.17 −17.40 ATOM 4132 ND2ASN 582 −12.851 −1.303 6.088 0.00 0.00 −0.879 13.25 −17.40 ATOM 4133HD21 ASN 582 −12.457 −1.273 7.039 0.00 0.00 0.439 0.00 0.00 ATOM 4134HD22 ASN 582 −13.454 −2.089 5.805 0.00 0.00 0.439 0.00 0.00

[0603] TABLE 24 N-acetylglucosyaminyltransferases Enzyme Donor Acceptorα-1,3-mannosyl-glycoprotein UDP-D-GlcNAc α-D-mannosyl-1,3 (R1)- β-1,2N-acetylglucosaminyl β-D-mannosyl-R2 transferase (GnT I) (EC 2.4.1.101)α-1,6-mannosyl-glycoprotein-β UDP-D-GlcNAc α-D-mannosyl-1,6 (N-acetyl-1,2 N-acetylglucosaminyl transferase β-D glucosaminyl-1,2-α-D- (GAT)(GnT II) (EC 2.4.1.143) (mannosyl-1,3-)-β-D- mannosyl-Rα-1,3(6)-mannosylglycoprotein UDP-D-GlcNAc N-acetyl-β-D-glucosaminyl- β1,6-N-acetyl-glucosaminyl transferase 1,2 alpha-D-mannosyl- (EC2.4.1.155) (GnT V) 1,3(6)-(N-acetyl-β-D- glucosaminyl-1,2-α-D-mannosyl-1,6(3)-βD-mannosyl-1,4-N-acetyl-β-D- glucosaminyl-Rβ-1,3-galactosyl-O-glycosyl UDP-D-GlcNAc β-D-galactosyl-1,3 N-glycoprotein-β1,6-N acetylglucosaminyl acetyl-D-galactosaminyl-Rtransferase (EC 2.4.1.102) (β1,6 (O-linked, core 2))β-1,4-mannosyl-glycoprotein UDP-D-GlcNAc N-acetyl-β-D-glucosaminyl-1,2β-1,4-N-acetylglucosaminyl transferase alpha-D-mannosyl-1,3-(N-acetyl-(GnT III) (EC 2.4.1.144) β-D-glucosaminyl-1,2-α-D-mannosyl-1,6)-β-D-mannosyl-1,4- N-acetyl-β-D-glucosaminyl-R

[0604] TABLE 25 ^(a)Ab initio Calculated Geometrical Parameters of thePoints observed on PES's described on FIGS. 1 (a) through 3 (b) at theHF/6-31G* and DFT/B3LYP/6-31G* levels Torsional Bond Lengths Bond AnglesAngles Cl-Oa Ha-Oa HA-O1 Cl-O1 Cl-O5 Cl-O5-C5 Cl-O5-C5-C4 Conformer HFB3LYP HF B3LYP HF B3LYP HF B3LYP HF B3LYP HF B3LYP HF B3LYP R 2.8002.800 0.959 0.985 1.847 1.818 1.478 1.519 1.359 1.371 120.2 119.8 58.359.3 INT1 1.551 1.532 0.994 1.055 1.832 1.801 2.985 2.829 1.333 1.369125.9 124.3 9.7 46.5 INT2 2.800 2.800 2.026 1.981 1.848 1.848 1.4921.529 1.368 1.381 120.1 120.5 56.4 54.2 INT3 2.800 2.800 2.044 2.0210.990 1.112 2.731 2.663 1.230 1.253 127.4 125.4 20.4 21.0 INT4 2.8002.800 0.961 0.988 0.987 1.038 3.288 3.733 1.233 1.259 125.5 122.2 42.448.0 INT5 1.502 1.653 1.000 1.032 0.988 1.035 3.306 3.467 1.350 1.330125.1 123.6 43.4 7.5 TS1 2.003 2.158 0.973 1.000 1.834 1.806 2.686 2.5351.277 1.290 124.3 123.6 51.3 52.2 TS2 1.447 1.499 1.380 1.361 1.8321.800 3.009 3.014 1.371 1.379 123.8 124.9 47.6 27.5 TS3 2.800 2.8001.599 1.638 1.848 1.848 1.489 1.524 1.364 1.378 119.6 120.0 56.5 56.6TS4 2.490 2.426 2.030 1.993 1.848 1.811 1.821 1.863 1.301 1.331 120.3118.8 47.7 55.0 TS5 1.399 1.423 2.067 2.044 1.291 1.221 3.229 3.1501.391 1.412 122.9 121.5 47.6 48.0 TS6 2.800 2.800 2.035 2.013 1.2801.228 2.454 2.668 1.251 1.289 123.6 121.3 43.6 47.2 TS7 2.476 2.3792.040 2.027 1.005 1.081 2.728 2.540 1.254 1.296 125.1 123.9 34.4 39.0TS8 1.546 1.626 0.996 1.036 1.304 1.247 2.908 2.843 1.333 1.337 125.7123.9 13.3 5.9 TS9 2.800 2.800 0.961 0.987 1.239 1.169 1.846 1.950 1.2821.286 122.1 121.9 58.0 57.3 TS10 2.656 2.653 0.960 0.991 0.992 1.1413.403 2.068 1.237 1.276 125.2 123.4 45.9 51.6 TS11 1.457 1.518 1.3001.362 1.006 1.070 3.063 2.897 1.364 1.363 124.0 123.1 52.5 20.4 PC11.397 1.424 2.067 2.044 1.833 1.802 3.206 3.260 1.394 1.413 122.2 121.051.5 49.4 PC2 1.395 1.428 2.067 2.046 1.007 1.076 3.270 3.253 1.3921.410 122.3 122.5 53.0 43.1

[0605] TABLE 26 Comparison of the ab initio Relative Energies (kcal/mol)Calculated by Various Methods for the Points observed on PES's describedon FIGS. 1 (a) through 3 (b). Geometry HF/6-31G* HF/6-31G* B3LYP/6-31G*B3LYP/6-31G* Energy 6-31G* 6-31++G** 6-31G* 6-31++G** R 0.00^(a)0.00^(b) 0.00^(c) 0.00^(d) INT1 11.52 11.95 10.28 7.60 INT2 35.33 34.1832.82 30.41 INT3 60.10 56.65 57.86 54.36 INT4 33.76 30.63 29.25 25.77INT5 30.33 28.29 19.90 17.34 TS1 19.32 18.38 16.06 13.35 TS2 26.20 27.1114.39 14.65 TS3 50.45 50.53 37.63 36.34 TS4 39.17 38.55 34.94 32.20 TS56.30 8.22 1.32 −0.22 TS6 81.78 77.92 66.96 59.80 TS7 70.84 64.89 62.4354.68 TS8 43.18 42.98 28.12 26.36 TS9 54.59 53.27 39.88 37.55 TS10 47.6841.42 40.96 37.64 TS11 53.50 52.28 37.92 34.35 PC1 −26.22 −23.87 −21.98−22.37 PC2 −1.35 −1.81 0.98 −2.99

We claim
 1. A model or secondary, tertiary, and/or quanternary structurefor a ligand binding domain of a glycosyltransferase.
 2. A model asclaimed in claim 1 wherein the ligand binding domain is a binding domainfor a disphosphate group of a sugar nucleotide donor, a nucleotide of asugar nucleotide donor, a nitrogeneous heterocyclic base of a sugarnucleotide donor, a sugar of a nucleotide of a sugar nucleotide donor, aselected sugar of a sugar nucleotide donor that is transferred to anacceptor, or an acceptor.
 3. A model as claimed in claim 1 wherein theligand binding domain is defined by (a) one or more amino acid residuesof a GnTI shown in Table 10; (b) one or more amino acid residues of aGnTV shown in Table 11; (c) one or more amino acid residues of a core2L/T1 shown in Table 12; and (d) one or more amino acid residues of acore 2b/2M/T2 shown in Table
 13. 4. A model as claimed in claim 1defined by the structural coordinates of one or more of the atomiccontacts or atomic interactions as shown in Table 10, Table 11, Table12, or Table
 13. 5. A model as claimed in claim 4 wherein each of theatomic interactions is defined in Table 10, 11, 12, or 13 by an atomiccontact (more preferably a specific atom where indicated) on a sugarnucleotide donor or part thereof and an atomic contact (more preferablya specific atom where indicated) on the glycosyltransferase.
 6. A modelas claimed in claim 1 for a transition state of a glycosyltransferase.7. A model as claimed in claim 1 wherein the glycosyltransferases isselected from the group consisting of GnT1, GnTV, Core 2L/T1, and Core2b/M/T2, and the ligand binding domain is defined by selected atomicinteractions or contacts in the ligand binding domain, as follows: (a)one or more of atomic interactions or atomic contacts for GnTI shown inTable 10; (b) one or more of atomic interactions or atomic contacts forGnTV shown in Table 11; (c) one or more of atomic interactions or atomiccontacts for Core 2L/T1 shown in Table 12; or (d) one or more of atomicinteractions or atomic contacts for Core 2b/T shown in Table
 13. 8. Amodel as claimed in claim 1 wherein the glycosyltransferase is selectedfrom the group consisting of GnT1, GnTV, Core 2L/T1, Core 2b/M/T2, Core2c, and Core 3 comprising the following atomic structural coordinates:Table 1—structural coordinates for GnTI: Table 2—Structural coordinatesfor GnTV. Table 3, 4, or 5—Structural coordinates for core 2L or T1Table 6—Structural coordinates for core 2b/core M/core 2 T2. Table7—Structural coordinates for core 2C (human) Table 8—Structuralcoordinates for core
 3. 9. A model as claimed in claim 2 wherein theligand binding domain associates with a diphosphate of a sugarnucleotide donor and comprises (a) atomic interaction 7 listed in Table10 (GnTI Table); (b) at least two of atomic interactions 9, 10, 11, 12,and 13 listed in Table 12 (Core 2L Table); (c) at least two of atomicinteractions 11, 12, 13, 14, and 15 listed in Table 13 (Core2b/M); or(d) atomic interaction 8 listed in Table 11 (GNTV Table), each atomicinteraction defined therein by a residue (more preferably a specificatom where indicated) on the diphosphate of the sugar nucleotide donorand an amino acid, (more preferably a specific atom where indicated), onthe glycosyltransferase.
 10. A model as claimed in claim 2 wherein theligand binding domain associates with a heterocyclic amine base,preferably uracil, of a sugar nucleotide donor and comprises at leasttwo of the following atomic interactions (a) 1, 2, 3, and 4 listed inTable 10 (GnTI Table); (b) 1, 2, 3, 4, and 5 listed in Table 12 (Core 2LTable); (c) 1, 2, 3, and 4 listed in Table 13 (Core2b/M); or (d) 1, 2,3, and 4, listed in Table 11 (GNTV Table), each atomic interactiondefined therein by a residue (more preferably a specific atom whereindicated) on the heterocyclic amine base of the sugar nucleotide donorand an amino acid, (more preferably a specific atom where indicated), onthe glycosyltransferase.
 11. A model as claimed in claim 2 wherein theligand binding domain associates with a sugar, preferably ribose, of thenucleotide of a sugar nucleotide donor and comprises atomic interactions5 and 6 listed in Table 10 (GnTI Table); at least two of atomicinteractions 6, 7, and 8 listed in Table 12 (Core 2L Table), or atomicinteraction 5 listed in Table 11 (GNTV Table), each atomic interactiondefined therein by a residue (more preferably a specific atom whereindicated) on the sugar of the nucleotide of the sugar nucleotide donorand an amino acid, (more preferably a specific atom where indicated), onthe glycosyltransferase.
 12. A model as claimed in claim 2 wherein theligand binding domain associates with the sugar, preferably GlcNAc, of asugar nucleotide donor and comprises at least two of atomic interactions8, 9, 10, 11, or 12 listed in Table 10 (GnTI Table); at least two ofatomic interactions 14, 15, 16, 17, and 18 listed in Table 12 (Core 2LTable), atomic interactions 16 and/or 17 listed in Table 13 (Core2b/M),or at least two of atomic interactions 9, 10, 11, 12 and 13 listed inTable 11 (GNTV Table), each atomic interaction defined therein by aresidue (more preferably a specific atom where indicated) on the sugarof the sugar nucleotide donor and an amino acid, (more preferably aspecific atom where indicated), on the glycosyltransferase.
 13. A modelas claimed in claim 2 wherein the ligand binding domain associates withUDP and is characterized by (a) a hydrogen bond between an Asp sidechain of the glycosyltransferase with position 3 of the uracil ring ofUDP; (b) a stacking interaction between either a disulfide or anaromatic group (Phe or Tyr) of the glycosyltransferase and the uracilring of the UDP; (c) a stacking interaction between either an Ile or aThr of the glycosyltransferase and the ribose ring of the UDP; and (d)metal mediated charge interactions between a well-conserved Asp/Glu ofthe glycosyltransferase and a pyrophosphate oxygen of the UDP.
 14. Amodel as claimed in claim 2 wherein the ligand binding domain associateswith a nucleotide, preferably UDP, of a sugar nucleotide donorcomprising at least two of (a) atomic interactions 1, 2, 3, 4, 5, 6,and/or 7 listed in Table 10 (GnTI Table); (b) atomic interactions 1, 2,3, 4, 5, 6, 7, 8, 9, 10, 11, 12, and 13 listed in Table 12 (Core 2LTable); (c) atomic interactions 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12,13, 14, and 15 listed in Table 13 (Core2b/M); or (d) atomic interactions1, 2, 3, 4, 5, 6, 7, and 8 listed in Table 11 (GNTV Table), each atomicinteraction defined therein by a residue (more preferably a specificatom where indicated) on the nucleotide of the sugar nucleotide donorand an amino acid, (more preferably a specific atom where indicated), onthe glycosyltransferase.
 15. A model as claimed in claim 2 wherein theligand binding domain associates with a sugar nucleotide donor,preferably UDP-GlcNAc comprising at least two of (a) atomic interactions1, 2,3, 4, 5, 6, 7, 8, 9, 10, 11, and 12 listed in Table 10 (GnTITable); (b) atomic interactions 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12,13, 14, 15, 16, 17, and 18 listed in Table 12 (Core 2L Table); (c)atomic interactions 1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14, 15, 16, and17 listed in Table 13 (Core2b/M), or (d) atomic interactions 1, 2, 3, 4,5, 6, 7, 8, 9, 10, 11, 12, and 13 listed in Table 13 (GNTV Table), eachatomic interaction defined therein by a residue (more preferably aspecific atom where indicated) on the sugar nucleotide donor and anamino acid, (more preferably a specific atom where indicated), on theglycosyltransferase.
 16. A model as claimed in claim 2 wherein theligand binding domain is a loop structure that associates with apyrophosphate of a sugar nucleotide donor comprising the structuralcoordinates for the loop structure of GnTI listed in Table 21; Core 2Llisted in Table 22; or GnTV listed in Table
 24. 17. A model as claimedin claim 6 wherein the ligand binding domain is a GlcNAc transitionstate ligand binding domain of a glycosyltransferase comprising ahydrophobic pocket that is 1.9 to 3.5 Å, preferably 2.2 to 3.0 Å, fromthe pyrophosphate binding cavity for the glycosyltransferase.
 18. Amodel as claimed in claim 17 wherein the ligand binding domain isfurther characterized as follows: amino acid residues in the domain thatassociate with C2 and C4 positions of the sugar comprise the structuralcoordinates of Leu-331, and Leu 269 in Table 1, or the structuralcoordinates of Leu -116 and Val-81 of Table 3, 4, or
 5. 19. A model asclaimed in claim 18 wherein the ligand binding domain comprises atomicinteractions 14 to 18 in Table 12, atomic interactions 9 to 12 of Table10, or the particular structural coordinates for the atoms of the atomiccontacts of the atomic interactions as set out in Tables 1, 3, 4, or 5.20. A model according to any preceding claims in association with aligand or substrate.
 21. A computer readable medium having storedthereon a model according to any preceding claim.
 22. A computerizedrepresentation of a model according to any of the preceding claims. 23.A method of screening for a ligand capable of binding a ligand bindingdomain of a glycosyltransferase comprising the use of a model accordingto any preceding claim.
 24. A ligand identified by a method according toclaim
 23. 25. A ligand according to claim 24 that is capable ofassociating with one or more atomic contacts of a glycosyltransferase asshown in Table 10, 11, 12, or
 13. 26. A method of identifying amodulator of a glycosyltransferase or a ligand binding domain thereofcomprising the step of using the structural coordinates of aglycosyltransferase or a ligand binding domain thereof as shown in Table1, 2, 3, 4, 5, 6, 7, or 8, or a model according to any preceding claimto computationally evaluate a test compound for its ability to associatewith the glycosyltransferase or binding domain or binding site thereof.27. A method for identifying a potential modulator of aglycosyltransferase by determining binding interactions between a testcompound and atomic contacts of a model of a ligand binding domain of aglycosyltransferase as claimed in any preceding claim comprising: (a)generating the atomic contacts on a computer screen; (b) generating testcompounds with their spatial structure on the computer screen; and (c)determining whether the compounds associate or interact with the atomiccontacts defining the glycosyltransferase; (d) identifying testcompounds that are potential modulators by their ability to enter into aselected number of atomic contacts.
 28. A method for identifying apotential modulator of a glycosyltransferase function by docking acomputer representation of a test compound with a computerrepresentation of a model of a glycosyltransferase or a ligand bindingdomain as claimed in any preceding claim.
 29. A method for the design ofligands for glycosyltransferase based on a secondary, tertiary, orquanternary structure or model of a sugar nucleotide donor or partthereof comprising using the structural coordinates shown in Table 14,15, or
 16. 30. A method as claimed in claim 29 comprising (a) generatinga computer representation of a sugar nucleotide donor, or part thereof,defined by the structural coordinates shown in Table 14, 15, or 16; (b)searching for molecules in a data base that are similar to the definedsugar nucleotide donor, or part thereof, using a searching computerprogram, or replacing portions of the compound with similar chemicalstructures from a database using a compound building computer program.31. A method as claimed in claim 30 comprising one or more of thefollowing additional steps: (a) testing whether the ligand is amodulator of the activity of a glycosyltransferase in cellular assaysand animal model assays; (b) modifying the ligand; (c) optionallyrerunning steps (a) or (b); and (d) preparing a pharmaceuticalcomposition comprising the modulator.
 32. A method for designingpotential modulators that are inhibitors of a glycosyltransferase,preferably GnT I, GnT V, and/or Core 2L GnT, comprising the step ofusing one or more (preferably all) of the structural coordinates ofuracil, uridine, ribose, pyrophosphate, or UDP of Tables 14, 15 or 16,as follows: Table 14 for GnTI Ground State Table 15 for GntV Table 16for core 2L to generate a compound for associating with a ligand bindingdomain of a glycosyltransferase that associates with uracil, uridine,ribose, pyrophosphate, or UDP.
 33. A method for generating a compoundfor associating with the active site of a glycosyltransferase comprisingthe following steps: (a) generating a computer representation of uracil,uridine, or UDP defined by structural coordinates of Tables 14, 15 or16; (b) searching for molecules in a data base that are structurally orchemically similar to the defined uracil, uridine, or UDP using asearching computer program, or replacing portions of the compound withsimilar chemical structures from a database using a compound-buildingcomputer program.
 34. A method for designing potential modulators thatare inhibitors of a glycosyltransferase preferably GnT I, GnT V. and/orCore 2L GnT, comprising the step of using one or more (preferably all)of the structural coordinates of UDP-GlcNAc of Tables 17, 18, or 19 asfollows: Table 17 for GnTI transition state Table 18 for GnTV Table 19for core 2 L transition state to generate a compound for associatingwith a ligand binding domain of a glycosyltransferase that associateswith UDP-GlcNAc.
 35. A method for designing potential modulators thatare inhibitors of a glycosyltransferase preferably GnT I, GnT V, and/orCore 2L GnT, comprising : (a) generating a computer representation ofUDP-GlcNAc defined by the one or more (preferably all) of the structuralcoordinates of Table 17, 18, or 19 appropriate for a specificglycosyltransferase; (b) searching for molecules in a data base that arestructurally or chemically similar to the defined UDP-GlcNAc using asearching computer program, or replacing portions of the compound withsimilar chemical structures from a database using a compound buildingcomputer program.
 36. A method for designing potential modulators thatare inhibitors of GnT I comprising the step of using one or more(preferably all) of the structural coordinates of Table 20 for anoligosaccharide acceptor, to generate a compound for associating with aligand binding domain of a glycosyltransferase that associates with theacceptor.
 37. A method as claimed in claim 36 comprising: (a) generatinga computer representation of an oligosaccharide acceptor defined by theone or more (preferably all) of the structural coordinates of Table 20appropriate for a specific glycosyltransferase; (b) searching formolecules in a data base that are structurally or chemically similar tothe defined oligosaccharide acceptor using a searching computer program,or replacing portions of the compound with similar chemical structuresfrom a database using a compound building computer program.
 38. Amodulator identified by a method of claim 27, 28, 31, 32, 34, 35, 36, or37.
 39. A modulator of a glycosyltransferase, preferably GnT I, GnT V,and/or Core 2L GnT, comprising the structure of uracil, uridine, ribose,pyrophosphate, or UDP with one or more (preferably all) of thestructural coordinates of uracil, uridine, ribose, pyrophosphate, or UDPof Tables 14, 15 or 16 as follows: Table 14 for GntI Ground State Table15 for GnTV Table 16 for core 2L
 40. A modulator of aglycosyltransferase, preferably GnT I, GnT V, and/or Core 2L GnT,comprising the structure of UDP-GlcNAc and having one or more(preferably all) of the structural coordinates of UDP-GlcNAc of Tables17, 18, or 19 as follows: Table 17 for GnTI transition state Table 18for GnTV, Table 19 for core 2L
 41. A modulator of a glycosyltransferase,preferably GnT I, GnT V, and/or Core 2L, of the Formula I having thestructural coordinates of uracil of Table 14, 15 or 16

wherein R₁ and R₂ are each independently hydrogen, alkyl, cycloalkyl,alkenyl, alkynyl, heterocyclic rings, aryl, alkoxy, aryloxy, hydroxyl,thiol, thioaryl, amino, halogen, carboxylic acid or esters or thioestersthereof, amines, sulfate, sulfonic or sulfinic acid or esters thereof,phosphate, pyrophophate, gallic acid, phosphonates, thioamide, and —OR₁₀where R₁₀ is alkyl, cycloalkyl, alkenyl, alkynyl, or heterocyclic ring;and salts and optically active and racemic forms of a compound of theformula I.
 42. A modulator of a glycosyltransferase, preferably GnT I,GnT V, and/or Core 2L, of the formula II having the structuralcoordinates of uridine of Table 14, 15, or 16

wherein R₁, R₂, R₃, R₄, and R₅ are each independently hydrogen, alkyl,cycloalkyl, alkenyl, alkynyl, heterocyclic rings, aryl, alkoxy, aryloxy,hydroxyl, thiol, thioaryl, amino, halogen, carboxylic acid or esters orthioesters thereof, amines, sulfate, sulfonic or sulfinic acid or estersthereof, phosphate, pyrophosphate, gallic acid, phosphonates, thioamide,and —OR₁₀ where R₁₀ is alkyl, cycloalkyl, alkenyl, alkynyl, orheterocyclic ring, and salts and optically active and racemic forms of acompound of the formula II.
 43. A modulator of a glycosyltransferase,preferably GnT I, GnT V, and/or Core 2L of the formula III having thestructural coordinates of UDP of Tables 14, 15, or 16

wherein R₁, R₂, R₃, R₄, R₅, and R₆ are each independently hydrogen,alkyl, cycloalkyl, alkenyl, alkynyl, heterocyclic rings, aryl, alkoxy,aryloxy, hydroxyl, thiol, thioaryl, amino, halogen, carboxylic acid oresters or thioesters thereof, amines, sulfate, sulfonic or sulfinic acidor esters thereof, phosphate, gallic acid, phosphonates, thioamide, and—OR₁₀ where R₁₀ is alkyl, cycloalkyl, alkenyl, alklynyl, or heterocyclicring, R₆ may be a monosaccharide or disaccharide, preferably amonosaccharide, including GlcNAc, glucose, and mannose, and salts andoptically active and racemic forms of a compound of the formula III. 44.A modulator of a glycosyltransferase, preferably GnT I, GnT V, and/orCore 2L of the formula IV having the structural coordinates ofUDP-GlcNAc of Table 17, 18, or 19

wherein R₁, R₂, R₃, R₄, and R₅ are each independently hydrogen, alkyl,cycloalkyl, alkenyl, alkynyl, heterocyclic rings, aryl, alkoxy, aryloxy,hydroxyl, thiol, thioaryl, amino, halogen, carboxylic acid or esters orthioesters thereof, amines, sulfate, sulfonic or sulfinic acid or estersthereof, phosphate, gallic acid, phosphonates, thioamide, and —OR₁₀where R₁₀ is alkyl, cycloalkyl, alkenyl, alkynyl, or heterocyclic ring,and salts and optically active and racemic forms of a compound of theformula IV.
 45. A modulator of a glycosyltransferase comprising thestructure of an acceptor of a glycosyltransferase, preferably as shownin FIG. 19A or 33, and the structural coordinates as shown in Table 20.46. A modulator of a transition state of a glycosyltransferasecomprising the structural coordinates of GlcNAc in the transition stateof a reaction catalyzed by a glycosyltransferase, preferably Core 2GnT-L and GnT-I, wherein the GlcNAc has a half chair or distorted chairconformation, a partial double bond between C1 and 05, and ahybridization Sp² at C1.
 47. A modulator as claimed in claim 46 whereinthe GlcNAc is directly or indirectly linked to a pyrophosphate group andthe distance between the pyrophosphate group and the GlcNAc is about 1.9to 3.5 Å, preferably 2.2 to 3.0 Å.
 48. A peptide of the followingformula which interferes with the association of the loop structure of aCore 2 transferase and a pyrophosphate group of a sugar nucleotide donorfor the Core 2 transferase: X-X¹-X²-X³-X⁴ wherein X represents 0 to 70,preferably 0 to 50 amino acids, more preferably 2 to 20 amino acids, X¹and X² independently represent an amino acid with a charged polar group,preferably Glu, Asp, Asn, or Gln, X³ represents a basic amino acid,preferably Arg, His, or Lys, and X⁴ represents 0 to 70, preferably 0 to50 amino acids, more preferably 2 to 20 amino acids.
 49. Apharmaceutical composition comprising a ligand or modulator according toany preceding claim, and optionally a pharmaceutically acceptablecarrier, diluent, excipient, or adjuvant or any combination thereof. 50.A method of treating and/or preventing disease comprising the step ofadministering a ligand or modulator according to any preceding claim orpharmaceutical composition comprising a modulator to a mammalianpatient.
 51. A method of treating a disease associated with aglycosyltransferase with inappropriate activity in a cellular organism,comprising: (a) administering a modulator as claimed in any of thepreceding claims in an acceptable pharmaceutical preparation; and (b)activating or inhibiting a glycosyltransferase to treat the disease. 52.Use of a modulator as claimed in any of the preceding claims in thepreparation of a medicament to treat a disease associated with aglycosyltransferase with inappropriate activity in a cellular organism.53. Use of the structural coordinates of a glycosyltransferase as shownin Table 1, 2, 3, 4, 5, 6, 7, or 8 in the manufacture of a medicament.54. A computer for producing a model or three-dimensional representationof a molecule or molecular complex, wherein said molecule or molecularcomplex comprises a glycosyltransferase or ligand binding domain thereofdefined by structural coordinates of glycosyltransferase amino acids ora ligand binding domain thereof, or comprises structural coordinates ofatoms of a ligand or substrate, or a three-dimensional representation ofa homologue of said molecule or molecular complex, wherein said computercomprises: (a) a machine-readable data storage medium comprising a datastorage material encoded with machine readable data wherein said datacomprises the structural coordinates of glycosyltransferase amino acidsaccording to Table 1, 3, 4, 5, 6, 7, or 8 or a ligand binding domainthereof, or a ligand according to any one of Table 14 through 23; (b) aworking memory for storing instructions for processing saidmachine-readable data; (c) a central-processing unit coupled to saidworking memory and to said machine-readable data storage medium forprocessing said machine readable data into said three-dimensionalrepresentation; and (d) a display coupled to said central-processingunit for displaying said three-dimensional representation.
 55. A methodof conducting a drug discovery business comprising: (a) providing one ormore systems or methods for identifying modulators based on a modelaccording to any preceding claim; (b) conducting therapeutic profilingof modulators identified in step (a), or further analogs thereof, forefficacy and toxicity in animals; and (c) formulating a pharmaceuticalcomposition including one or more agents identified in step (b) ashaving an acceptable therapeutic profile.
 56. A method as claimed inclaim 55 including establishing a distribution system for distributingthe pharmaceutical composition for sale, and optionally establishing asales group for marketing the pharmaceutical composition.
 57. A methodof conducting a target discovery business comprising: (a) providing oneor more system or method for identifying modulators based on a model asclaimed in any preceding claim; (b) optionally conducting therapeuticprofiling of modulators identified in (a) for efficacy and toxicity inanimals; and (c) licensing to a third party the rights for further drugdevelopment and/or sales for agents identified in step (a), or analogsthereof.